The incommensurately modulated structures of low-temperature labradorite feldspars: a single-crystal X-ray and neutron diffraction study

Jin, S.; Xu, H.; Wang, X.; Jacobs, R.; Morgan, D.

doi:10.1107/S2052520619017128

The incommensurately modulated structures of low-temperature labradorite feldspars: a single-crystal X-ray and neutron diffraction study

S. Jin, H. Xu, X. Wang, R. Jacobs and D. Morgan

Labradorite feldspars of the plagioclase solid solution series have been known for their complicated subsolidus phase relations and enigmatic incommensurately modulated structures. Characterized by the irrationally indexed e-reflections in the diffraction pattern, e-labradorite shows the largest variation in the incommensurate ordering states among the e-plagioclase structures. The strongly ordered low-temperature e-labradorite is one of the last missing pieces of the e-plagioclase puzzle. Nine plutonic and metamorphic labradorite feldspar samples from Canada, Ukraine, Minnesota (USA), Tanzania and Greenland with compositions ranging from An_52.5 to An₆₈ were studied with single-crystal X-ray diffraction. Two crystals from Labrador, Canada, and Duluth, MN, USA, with wide enough twin lamellae were analyzed with single-crystal neutron diffraction. The incommensurately modulated structures of e-plagioclase are refined for the first time with neutron diffraction data, which confirmed that the T—O distance modulation in the low-temperature e-plagioclase results from the Al–Si ordering in the framework. Detailed configurations of the M site are also observed in the structures refined from neutron diffraction data, which were not possible to see with X-ray diffraction data. The relation between the q-vectors and the mole% An composition is revealed for the entire compositional range of e-plagioclase, from An₂₅ to An₇₅. The previously proposed two-trend relation depending on the cooling rate and phase transition path is confirmed. A new classification of e-plagioclase (e_α, e_β and e_γ) is proposed based on the q-vector of the structure, which makes it an independent character from the presence/absence of density modulation. New parameters are proposed to quantify the ordering states of these complicated aperiodic structures of e-plagioclases, such as the difference between 〈T₁o—O〉 and 〈T₁m—O〉 at phase t = 0.2 or the normalized intensity of the (071 $\bar 1$ ) reflection.

Keywords: labradorite; e-plagioclase; neutron diffraction; incommensurately modulated structure; density modulation.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S2052520619017128/dq5045sup1.cif Contains datablocks global, 7147A, 7147A_neutron, Volga_Blue_yellow, 89GM97, Volga_Blue_colorless, 11044.p1, 67796b, Dul-15-6A, Dul-15-6A_neutron, SKHHM, 11044.p3
	Structure factor file (CIF format) https://doi.org/10.1107/S2052520619017128/dq504511044.p1sup2.hkl Contains datablock 11044.p1
	Structure factor file (CIF format) https://doi.org/10.1107/S2052520619017128/dq504511044.p3sup3.hkl Contains datablock 11044.p3
	Structure factor file (CIF format) https://doi.org/10.1107/S2052520619017128/dq504567796bsup4.hkl Contains datablock 67796b
	Structure factor file (CIF format) https://doi.org/10.1107/S2052520619017128/dq50457147Asup5.hkl Contains datablock 7147A
	Structure factor file (CIF format) https://doi.org/10.1107/S2052520619017128/dq50457147A_neutronsup6.hkl Contains datablock 7147A_neutron
	Structure factor file (CIF format) https://doi.org/10.1107/S2052520619017128/dq504589GM97sup7.hkl Contains datablock 89GM97
	Structure factor file (CIF format) https://doi.org/10.1107/S2052520619017128/dq5045Dul-15-6Asup8.hkl Contains datablock Dul-15-6A
	Structure factor file (CIF format) https://doi.org/10.1107/S2052520619017128/dq5045Dul-15-6A_neutronsup9.hkl Contains datablock Dul-15-6A_neutron
	Structure factor file (CIF format) https://doi.org/10.1107/S2052520619017128/dq5045SKHHMsup10.hkl Contains datablock SKHHM
	Structure factor file (CIF format) https://doi.org/10.1107/S2052520619017128/dq5045Volga_Blue_colorlesssup11.hkl Contains datablock Volga_Blue_colorless
	Structure factor file (CIF format) https://doi.org/10.1107/S2052520619017128/dq5045Volga_Blue_yellowsup12.hkl Contains datablock Volga_Blue_yellow
	Portable Document Format (PDF) file https://doi.org/10.1107/S2052520619017128/dq5045sup13.pdf Supplementary material

B-IncStrDB reference: 16192EpLfNa

Computing details top

Data collection: SNS PyDas for 7147A_neutron, Dul-15-6A_neutron. Cell refinement: Mantidplot for 7147A_neutron, Dul-15-6A_neutron. Data reduction: Mantidplot for 7147A_neutron, Dul-15-6A_neutron.

(7147A) top

Crystal data top

Ca_0.525Na_0.475Al_1.525Si_2.475O₈	γ = 89.781 (3)°
M_r = 270.6	V = 1334.15 (7) Å³
Triclinic, X1(αβγ)0†	Z = 8
q = 0.067470a* + 0.047770b* + -0.228960c*	F(000) = 1074
a = 8.1640 (3) Å	Mo Kα radiation, λ = 0.71073 Å
b = 12.8534 (2) Å	µ = 1.26 mm⁻¹
c = 14.2098 (4) Å	T = 100 K
α = 93.6187 (11)°	Block
β = 116.2531 (15)°	0.18 × 0.16 × 0.07 mm

† Symmetry operations: (1) x₁, x₂, x₃, x₄; (2) −x₁, −x₂, −x₃, −x₄; (3) x₁+1/2, x₂+1/2, x₃, x₄+1/2; (4) −x₁+1/2, −x₂+1/2, −x₃, −x₄+1/2; (5) x₁, x₂, x₃+1/2, x₄+1/2; (6) −x₁, −x₂, −x₃+1/2, −x₄+1/2; (7) x₁+1/2, x₂+1/2, x₃+1/2, x₄; (8) −x₁+1/2, −x₂+1/2, −x₃+1/2, −x₄.

Data collection top

Bruker CCD diffractometer	R_int = 0.067
Radiation source: X-ray tube	θ_max = 30.6°, θ_min = 1.6°
Graphite monochromator	h = −11→11
55048 measured reflections	k = −18→18
13929 independent reflections	l = −20→20
8414 reflections with I > 3σ(I)

Refinement top

Refinement on F²	0 restraints
R[F² > 2σ(F²)] = 0.031	327 constraints
wR(F²) = 0.095	Weighting scheme based on measured s.u.'s w = 1/(σ²(I) + 0.0016I²)
S = 1.34	(Δ/σ)_max = 0.037
13929 reflections	Δρ_max = 0.91 e Å⁻³
848 parameters	Δρ_min = −0.72 e Å⁻³

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
M1na	0.26669 (8)	−0.01239 (10)	0.08001 (9)	0.0209 (2)	0.475
M1ca	0.26669 (8)	−0.01239 (10)	0.08001 (9)	0.0209 (2)	0.1775 (19)
M2ca	0.27080 (10)	0.02803 (6)	0.04870 (6)	0.01194 (16)	0.3475 (19)
T1osi	0.49375 (3)	0.335648 (14)	−0.106710 (14)	0.00613 (6)	0.3853
T1msi	0.50322 (2)	0.317860 (14)	0.116120 (14)	0.00629 (6)	0.7097
T2osi	0.68549 (2)	0.109124 (14)	0.157906 (14)	0.00628 (7)	0.7108
T2msi	0.18112 (2)	0.379592 (14)	0.178567 (14)	0.00620 (7)	0.6692
T1oal	0.49375 (3)	0.335648 (14)	−0.106710 (14)	0.00613 (6)	0.6147
T1mal	0.50322 (2)	0.317860 (14)	0.116120 (14)	0.00629 (6)	0.2903
T2oal	0.68549 (2)	0.109124 (14)	0.157906 (14)	0.00628 (7)	0.2892
T2mal	0.18112 (2)	0.379592 (14)	0.178567 (14)	0.00620 (7)	0.3308
Odm	0.68954 (7)	0.36713 (4)	0.21564 (4)	0.01494 (17)
Oa2	0.58091 (7)	−0.00703 (4)	0.13864 (4)	0.00937 (16)
Odo	0.30082 (7)	0.39281 (4)	0.30848 (4)	0.01250 (16)
Oa1	0.49731 (7)	0.37159 (4)	0.01159 (4)	0.01456 (17)
Obm	0.31692 (8)	0.35295 (5)	0.12331 (5)	0.01842 (19)
Obo	0.81211 (7)	0.10519 (4)	0.09418 (5)	0.01305 (17)
Ocm	0.51537 (7)	0.18933 (4)	0.10749 (4)	0.01322 (16)
Oco	0.48688 (7)	0.20767 (4)	−0.13904 (4)	0.01220 (16)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
M1na	0.00503 (18)	0.0373 (4)	0.0167 (3)	−0.00200 (19)	0.00389 (18)	−0.0178 (3)
M1ca	0.00503 (18)	0.0373 (4)	0.0167 (3)	−0.00200 (19)	0.00389 (18)	−0.0178 (3)
M2ca	0.00595 (19)	0.0160 (3)	0.0097 (2)	0.00529 (15)	0.00021 (15)	−0.00302 (17)
T1osi	0.00563 (9)	0.00850 (9)	0.00414 (9)	0.00002 (6)	0.00196 (7)	0.00112 (6)
T1msi	0.00620 (9)	0.00860 (9)	0.00402 (9)	0.00372 (6)	0.00222 (7)	0.00060 (6)
T2osi	0.00534 (9)	0.00621 (9)	0.00649 (9)	0.00152 (6)	0.00193 (7)	0.00022 (6)
T2msi	0.00525 (9)	0.00690 (9)	0.00605 (9)	0.00192 (6)	0.00202 (7)	0.00157 (6)
T1oal	0.00563 (9)	0.00850 (9)	0.00414 (9)	0.00002 (6)	0.00196 (7)	0.00112 (6)
T1mal	0.00620 (9)	0.00860 (9)	0.00402 (9)	0.00372 (6)	0.00222 (7)	0.00060 (6)
T2oal	0.00534 (9)	0.00621 (9)	0.00649 (9)	0.00152 (6)	0.00193 (7)	0.00022 (6)
T2mal	0.00525 (9)	0.00690 (9)	0.00605 (9)	0.00192 (6)	0.00202 (7)	0.00157 (6)
Odm	0.0115 (2)	0.0134 (2)	0.0124 (2)	0.00250 (18)	−0.00117 (19)	−0.00159 (18)
Oa2	0.0096 (2)	0.0089 (2)	0.0092 (2)	0.00160 (16)	0.00375 (18)	0.00153 (16)
Odo	0.0118 (2)	0.0126 (2)	0.0083 (2)	0.00098 (16)	−0.00004 (17)	0.00162 (16)
Oa1	0.0199 (3)	0.0178 (2)	0.0087 (2)	0.00282 (18)	0.0086 (2)	0.00260 (17)
Obm	0.0131 (2)	0.0173 (3)	0.0281 (3)	0.00269 (19)	0.0126 (2)	−0.0017 (2)
Obo	0.0113 (2)	0.0122 (2)	0.0178 (2)	0.00013 (17)	0.00850 (19)	−0.00044 (18)
Ocm	0.0123 (2)	0.0139 (2)	0.0106 (2)	0.00560 (16)	0.00295 (18)	−0.00199 (16)
Oco	0.0113 (2)	0.0143 (2)	0.0108 (2)	−0.00021 (16)	0.00463 (17)	0.00180 (16)

(7147A_neutron) top

Crystal data top

Ca_0.892Na₀Al_1.525Si_2.475O₈	γ = 89.781 (3)°
M_r = 274.4	V = 1334.15 (7) Å³
Triclinic, X1(αβγ)0†	Z = 8
q = 0.067470a* + 0.047770b* + -0.228960c*	F(000) = 529.156
a = 8.1640 (3) Å	Neutrons radiation, λ = 0.40-3.49 Å
b = 12.8534 (2) Å	µ = 0.03 mm⁻¹
c = 14.2098 (4) Å	T = 100 K
α = 93.6187 (11)°	Cubic, yellow
β = 116.2531 (15)°	2.5 × 2 × 1.5 × 2 (radius) mm

Data collection top

TOPAZ diffractometer	45240 independent reflections
Radiation source: The ORNL Spallation Neutron Scource	38533 reflections with I > 3σ(I)
time–of–flight Laue scans	θ_max = 78.4°, θ_min = 7.5°
Absorption correction: for a sphere C. W. Dwiggins, Jr., Acta Cryst. A31, 395 (1975).	h = −16→16
T_min = 0.945, T_max = 0.960	k = −25→25
45240 measured reflections	l = −28→28

Refinement top

Refinement on F²	202 constraints
R[F² > 2σ(F²)] = 0.076	Weighting scheme based on measured s.u.'s w = 1/(σ²(I) + 0.0100000007I²)
wR(F²) = 0.255	(Δ/σ)_max = 0.019
S = 1.69	Δρ_max = 3.73 e Å⁻³
45240 reflections	Δρ_min = −3.11 e Å⁻³
641 parameters	Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
1 restraint	Extinction coefficient: 1.6 (2)

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
M1	0.2699 (8)	−0.0348 (7)	0.0902 (5)	0.0114 (3)	0.282 (4)
M1.5	0.2638 (4)	−0.0012 (3)	0.0723 (3)	0.0179 (12)	0.203 (8)
M2	0.2713 (2)	0.03127 (19)	0.04822 (17)	0.0102 (3)	0.407 (9)
T1osi	0.49371 (6)	0.33567 (4)	−0.10669 (4)	0.00648 (11)	0.3927
T1msi	0.50327 (6)	0.31789 (3)	0.11609 (3)	0.00622 (10)	0.7052
T2osi	0.68554 (6)	0.10902 (3)	0.15793 (3)	0.00545 (10)	0.6732
T2msi	0.18114 (6)	0.37961 (3)	0.17859 (4)	0.00598 (10)	0.7038
T1oal	0.49371 (6)	0.33567 (4)	−0.10669 (4)	0.00648 (11)	0.6073
T1mal	0.50327 (6)	0.31789 (3)	0.11609 (3)	0.00622 (10)	0.2948
T2oal	0.68554 (6)	0.10902 (3)	0.15793 (3)	0.00545 (10)	0.3267
T2mal	0.18114 (6)	0.37961 (3)	0.17859 (4)	0.00598 (10)	0.2962
Oa1	0.49739 (6)	0.37149 (3)	0.01155 (3)	0.01558 (11)
Oa2	0.58065 (4)	−0.00696 (2)	0.13884 (3)	0.00881 (8)
Obo	0.81167 (5)	0.10494 (3)	0.09421 (3)	0.01299 (10)
Obm	0.31692 (6)	0.35304 (3)	0.12329 (4)	0.01876 (13)
Oco	0.48682 (5)	0.20766 (3)	−0.13903 (3)	0.01294 (10)
Ocm	0.51543 (5)	0.18911 (3)	0.10780 (3)	0.01433 (10)
Odo	0.30051 (5)	0.39284 (3)	0.30864 (3)	0.01269 (9)
Odm	0.68946 (5)	0.36691 (3)	0.21574 (3)	0.01517 (10)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
M1	0.0074 (4)	0.0161 (5)	0.0114 (5)	−0.0047 (3)	0.0058 (4)	−0.0070 (4)
M1.5	0.0067 (7)	0.026 (3)	0.0163 (15)	0.0003 (9)	0.0025 (8)	−0.0090 (17)
M2	0.0056 (3)	0.0125 (4)	0.0097 (4)	0.0019 (2)	0.0014 (3)	−0.0036 (3)
T1osi	0.00558 (14)	0.00967 (15)	0.00406 (15)	−0.00280 (11)	0.00194 (12)	0.00081 (11)
T1msi	0.00563 (13)	0.00926 (14)	0.00341 (14)	0.00267 (10)	0.00177 (11)	−0.00022 (10)
T2osi	0.00453 (13)	0.00510 (12)	0.00564 (15)	0.00013 (9)	0.00142 (11)	−0.00077 (10)
T2msi	0.00488 (13)	0.00656 (13)	0.00590 (15)	−0.00078 (10)	0.00178 (11)	0.00084 (10)
T1oal	0.00558 (14)	0.00967 (15)	0.00406 (15)	−0.00280 (11)	0.00194 (12)	0.00081 (11)
T1mal	0.00563 (13)	0.00926 (14)	0.00341 (14)	0.00267 (10)	0.00177 (11)	−0.00022 (10)
T2oal	0.00453 (13)	0.00510 (12)	0.00564 (15)	0.00013 (9)	0.00142 (11)	−0.00077 (10)
T2mal	0.00488 (13)	0.00656 (13)	0.00590 (15)	−0.00078 (10)	0.00178 (11)	0.00084 (10)
Oa1	0.02050 (17)	0.02095 (16)	0.00808 (14)	0.00110 (12)	0.00867 (12)	0.00251 (10)
Oa2	0.00846 (11)	0.00878 (10)	0.00836 (12)	−0.00098 (8)	0.00292 (9)	0.00089 (8)
Obo	0.01156 (13)	0.01168 (12)	0.01754 (16)	−0.00259 (9)	0.00832 (12)	−0.00108 (10)
Obm	0.01365 (15)	0.01521 (14)	0.0313 (2)	−0.00008 (11)	0.01425 (15)	−0.00414 (13)
Oco	0.01140 (12)	0.01543 (13)	0.01131 (14)	−0.00391 (10)	0.00433 (10)	0.00121 (9)
Ocm	0.01228 (13)	0.01599 (14)	0.01049 (14)	0.00550 (10)	0.00181 (10)	−0.00353 (10)
Odo	0.01128 (13)	0.01409 (12)	0.00787 (13)	−0.00169 (9)	−0.00023 (10)	0.00122 (9)
Odm	0.01121 (13)	0.01457 (13)	0.01122 (15)	0.00075 (10)	−0.00219 (10)	−0.00341 (10)

(Volga_Blue_yellow) top

Crystal data top

Ca_0.55Na_0.45Al_1.55Si_2.45O₈	γ = 89.8247 (14)°
M_r = 271	V = 1334.56 (4) Å³
Triclinic, X1(αβγ)0†	Z = 8
q = 0.060260a* + 0.054400b* + -0.214700c*	F(000) = 1075
a = 8.1690 (2) Å	Mo Kα radiation, λ = 0.71073 Å
b = 12.8537 (1) Å	µ = 1.28 mm⁻¹
c = 14.2096 (2) Å	T = 100 K
α = 93.6017 (7)°	Block
β = 116.2891 (10)°	0.12 × 0.11 × 0.06 mm

Data collection top

Bruker CCD diffractometer	R_int = 0.111
Radiation source: X-ray tube	θ_max = 30.5°, θ_min = 1.9°
Graphite monochromator	h = −10→11
32770 measured reflections	k = −18→18
10151 independent reflections	l = −20→20
4654 reflections with I > 3σ(I)

Refinement top

Refinement on F²	0 restraints
R[F² > 2σ(F²)] = 0.033	251 constraints
wR(F²) = 0.098	Weighting scheme based on measured s.u.'s w = 1/(σ²(I) + 0.0016I²)
S = 1.02	(Δ/σ)_max = 0.047
10151 reflections	Δρ_max = 0.71 e Å⁻³
640 parameters	Δρ_min = −0.54 e Å⁻³

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
M1na	0.2679 (2)	−0.0124 (3)	0.0798 (4)	0.0240 (6)	0.45
M1ca	0.2679 (2)	−0.0124 (3)	0.0798 (4)	0.0240 (6)	0.200 (9)
M2ca	0.2704 (3)	0.0284 (2)	0.04877 (16)	0.0226 (6)	0.350 (9)
T1osi	0.49389 (4)	0.33579 (2)	−0.10687 (2)	0.00767 (10)	0.395
T1msi	0.50301 (4)	0.31770 (2)	0.11601 (2)	0.00770 (10)	0.6937
T2osi	0.68535 (4)	0.10907 (2)	0.15792 (2)	0.00753 (10)	0.7026
T2msi	0.18102 (4)	0.37939 (2)	0.17848 (2)	0.00761 (10)	0.6587
T1oal	0.49389 (4)	0.33579 (2)	−0.10687 (2)	0.00767 (10)	0.605
T1mal	0.50301 (4)	0.31770 (2)	0.11601 (2)	0.00770 (10)	0.3063
T2oal	0.68535 (4)	0.10907 (2)	0.15792 (2)	0.00753 (10)	0.2974
T2mal	0.18102 (4)	0.37939 (2)	0.17848 (2)	0.00761 (10)	0.3413
Odm	0.68947 (11)	0.36701 (6)	0.21598 (6)	0.0163 (3)
Oa2	0.58028 (10)	−0.00712 (6)	0.13878 (6)	0.0108 (2)
Odo	0.30110 (10)	0.39275 (6)	0.30843 (6)	0.0136 (3)
Oa1	0.49801 (11)	0.37179 (6)	0.01139 (6)	0.0154 (3)
Obm	0.31645 (11)	0.35296 (6)	0.12292 (7)	0.0197 (3)
Obo	0.81176 (11)	0.10494 (6)	0.09420 (6)	0.0143 (3)
Ocm	0.51482 (11)	0.18923 (6)	0.10723 (6)	0.0145 (3)
Oco	0.48674 (11)	0.20788 (6)	−0.13966 (6)	0.0137 (3)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
M1na	0.0093 (4)	0.0404 (13)	0.0186 (9)	−0.0020 (5)	0.0057 (4)	−0.0202 (8)
M1ca	0.0093 (4)	0.0404 (13)	0.0186 (9)	−0.0020 (5)	0.0057 (4)	−0.0202 (8)
M2ca	0.0146 (6)	0.0282 (12)	0.0191 (8)	0.0054 (6)	0.0037 (5)	−0.0111 (8)
T1osi	0.00990 (14)	0.00835 (14)	0.00568 (12)	−0.00085 (10)	0.00439 (10)	−0.00045 (10)
T1msi	0.01046 (14)	0.00848 (13)	0.00499 (12)	0.00334 (10)	0.00438 (10)	−0.00105 (10)
T2osi	0.00964 (14)	0.00509 (12)	0.00798 (13)	0.00099 (10)	0.00425 (10)	−0.00148 (10)
T2msi	0.00967 (14)	0.00633 (13)	0.00746 (13)	0.00104 (10)	0.00445 (10)	−0.00017 (10)
T1oal	0.00990 (14)	0.00835 (14)	0.00568 (12)	−0.00085 (10)	0.00439 (10)	−0.00045 (10)
T1mal	0.01046 (14)	0.00848 (13)	0.00499 (12)	0.00334 (10)	0.00438 (10)	−0.00105 (10)
T2oal	0.00964 (14)	0.00509 (12)	0.00798 (13)	0.00099 (10)	0.00425 (10)	−0.00148 (10)
T2mal	0.00967 (14)	0.00633 (13)	0.00746 (13)	0.00104 (10)	0.00445 (10)	−0.00017 (10)
Odm	0.0166 (4)	0.0128 (4)	0.0125 (3)	0.0018 (3)	0.0008 (3)	−0.0037 (3)
Oa2	0.0144 (4)	0.0087 (3)	0.0093 (3)	0.0006 (3)	0.0053 (3)	−0.0001 (3)
Odo	0.0150 (4)	0.0118 (4)	0.0097 (3)	0.0002 (3)	0.0017 (3)	0.0000 (3)
Oa1	0.0238 (4)	0.0175 (4)	0.0081 (3)	0.0018 (3)	0.0100 (3)	0.0015 (3)
Obm	0.0182 (4)	0.0164 (4)	0.0294 (5)	0.0018 (3)	0.0156 (4)	−0.0039 (3)
Obo	0.0165 (4)	0.0105 (3)	0.0193 (4)	−0.0009 (3)	0.0114 (3)	−0.0017 (3)
Ocm	0.0156 (4)	0.0148 (4)	0.0109 (3)	0.0053 (3)	0.0045 (3)	−0.0034 (3)
Oco	0.0148 (4)	0.0150 (4)	0.0117 (3)	−0.0016 (3)	0.0064 (3)	−0.0004 (3)

(89GM97) top

Crystal data top

Ca_0.57Na_0.43Al_1.57Si_2.43O₈	γ = 90.086 (3)°
M_r = 271.3	V = 1337.33 (7) Å³
Triclinic, X1(αβγ)0†	Z = 8
q = 0.035690a* + 0.062230b* + -0.155820c*	F(000) = 1076
a = 8.1742 (3) Å	Mo Kα radiation, λ = 0.71073 Å
b = 12.8639 (2) Å	µ = 1.29 mm⁻¹
c = 14.2056 (4) Å	T = 100 K
α = 93.4852 (10)°	Block
β = 116.1830 (12)°	0.14 × 0.10 × 0.06 mm

Data collection top

Bruker CCD diffractometer	R_int = 0.047
Radiation source: X-ray tube	θ_max = 30.5°, θ_min = 2.0°
Graphite monochromator	h = −11→11
32224 measured reflections	k = −18→18
10156 independent reflections	l = −20→20
5174 reflections with I > 3σ(I)

Refinement top

Refinement on F²	0 restraints
R[F² > 2σ(F²)] = 0.032	251 constraints
wR(F²) = 0.103	Weighting scheme based on measured s.u.'s w = 1/(σ²(I) + 0.0016I²)
S = 1.19	(Δ/σ)_max = 0.048
10156 reflections	Δρ_max = 0.65 e Å⁻³
640 parameters	Δρ_min = −0.51 e Å⁻³

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
M1na	0.26733 (17)	−0.0126 (5)	0.0809 (4)	0.0355 (8)	0.43
M1ca	0.26733 (17)	−0.0126 (5)	0.0809 (4)	0.0355 (8)	0.157 (7)
M2ca	0.27168 (13)	0.02922 (9)	0.04881 (11)	0.0235 (3)	0.413 (7)
T1osi	0.49399 (3)	0.335834 (19)	−0.107278 (19)	0.01035 (9)	0.4365
T1msi	0.50305 (3)	0.317133 (19)	0.115816 (18)	0.01054 (9)	0.6699
T2osi	0.68551 (3)	0.109170 (19)	0.158599 (19)	0.01048 (9)	0.686
T2msi	0.18175 (3)	0.379182 (19)	0.178577 (18)	0.01021 (9)	0.6375
T1oal	0.49399 (3)	0.335834 (19)	−0.107278 (19)	0.01035 (9)	0.5635
T1mal	0.50305 (3)	0.317133 (19)	0.115816 (18)	0.01054 (9)	0.3301
T2oal	0.68551 (3)	0.109170 (19)	0.158599 (19)	0.01048 (9)	0.314
T2mal	0.18175 (3)	0.379182 (19)	0.178577 (18)	0.01021 (9)	0.3625
Odm	0.68986 (10)	0.36669 (6)	0.21552 (6)	0.0229 (3)
Oa2	0.58097 (9)	−0.00753 (5)	0.13920 (5)	0.0152 (2)
Odo	0.30206 (9)	0.39265 (6)	0.30833 (5)	0.0191 (2)
Oa1	0.49779 (10)	0.37116 (6)	0.01061 (5)	0.0206 (3)
Obm	0.31655 (10)	0.35351 (6)	0.12216 (6)	0.0260 (3)
Obo	0.81245 (10)	0.10511 (6)	0.09454 (6)	0.0200 (3)
Ocm	0.51374 (9)	0.18815 (6)	0.10740 (5)	0.0204 (2)
Oco	0.48633 (10)	0.20879 (6)	−0.14011 (5)	0.0196 (2)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
M1na	0.0099 (4)	0.0648 (18)	0.0266 (11)	−0.0066 (5)	0.0070 (4)	−0.0264 (12)
M1ca	0.0099 (4)	0.0648 (18)	0.0266 (11)	−0.0066 (5)	0.0070 (4)	−0.0264 (12)
M2ca	0.0136 (3)	0.0299 (6)	0.0209 (4)	0.0059 (3)	0.0030 (3)	−0.0072 (4)
T1osi	0.01009 (12)	0.01258 (13)	0.00826 (12)	−0.00199 (9)	0.00389 (9)	0.00139 (9)
T1msi	0.01065 (12)	0.01311 (12)	0.00767 (11)	0.00368 (9)	0.00380 (9)	0.00134 (9)
T2osi	0.00985 (12)	0.00943 (12)	0.01115 (12)	0.00059 (9)	0.00370 (9)	0.00079 (9)
T2msi	0.00964 (12)	0.01011 (12)	0.01037 (12)	0.00082 (9)	0.00376 (9)	0.00222 (9)
T1oal	0.01009 (12)	0.01258 (13)	0.00826 (12)	−0.00199 (9)	0.00389 (9)	0.00139 (9)
T1mal	0.01065 (12)	0.01311 (12)	0.00767 (11)	0.00368 (9)	0.00380 (9)	0.00134 (9)
T2oal	0.00985 (12)	0.00943 (12)	0.01115 (12)	0.00059 (9)	0.00370 (9)	0.00079 (9)
T2mal	0.00964 (12)	0.01011 (12)	0.01037 (12)	0.00082 (9)	0.00376 (9)	0.00222 (9)
Odm	0.0199 (4)	0.0228 (4)	0.0160 (3)	0.0014 (3)	−0.0006 (3)	−0.0019 (3)
Oa2	0.0148 (3)	0.0128 (3)	0.0161 (3)	0.0003 (2)	0.0049 (2)	0.0033 (2)
Odo	0.0185 (3)	0.0199 (3)	0.0128 (3)	0.0006 (3)	0.0012 (3)	0.0026 (2)
Oa1	0.0274 (4)	0.0257 (4)	0.0118 (3)	0.0023 (3)	0.0112 (3)	0.0043 (3)
Obm	0.0208 (4)	0.0266 (4)	0.0361 (4)	0.0028 (3)	0.0180 (3)	−0.0010 (3)
Obo	0.0191 (3)	0.0189 (3)	0.0254 (4)	−0.0027 (3)	0.0132 (3)	−0.0003 (3)
Ocm	0.0187 (3)	0.0197 (3)	0.0181 (3)	0.0066 (3)	0.0040 (3)	−0.0007 (3)
Oco	0.0191 (3)	0.0197 (3)	0.0201 (3)	−0.0033 (3)	0.0087 (3)	0.0014 (3)

(Volga_Blue_colorless) top

Crystal data top

Ca_0.59Na_0.41Al_1.59Si_2.41O₈	γ = 89.9327 (13)°
M_r = 271.7	V = 1336.51 (3) Å³
Triclinic, X1(αβγ)0†	Z = 8
q = 0.052470a* + 0.058830b* + -0.194380c*	F(000) = 1076
a = 8.1729 (1) Å	Mo Kα radiation, λ = 0.71073 Å
b = 12.8590 (1) Å	µ = 1.31 mm⁻¹
c = 14.2110 (2) Å	T = 100 K
α = 93.5722 (5)°	Block
β = 116.2323 (7)°	0.08 × 0.06 × 0.04 mm

Data collection top

Bruker CCD diffractometer	R_int = 0.089
Radiation source: X-ray tube	θ_max = 42.6°, θ_min = 0.6°
Graphite monochromator	h = −12→15
63069 measured reflections	k = −24→24
18772 independent reflections	l = −26→21
5597 reflections with I > 3σ(I)

Refinement top

Refinement on F²	0 restraints
R[F² > 2σ(F²)] = 0.033	251 constraints
wR(F²) = 0.082	Weighting scheme based on measured s.u.'s w = 1/(σ²(I) + 0.0004I²)
S = 0.94	(Δ/σ)_max = 0.035
18772 reflections	Δρ_max = 0.92 e Å⁻³
640 parameters	Δρ_min = −0.61 e Å⁻³

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
M1na	0.26845 (18)	−0.0119 (3)	0.0805 (3)	0.0247 (5)	0.41
M1ca	0.26845 (18)	−0.0119 (3)	0.0805 (3)	0.0247 (5)	0.227 (7)
M2ca	0.2697 (2)	0.02931 (13)	0.04771 (11)	0.0200 (4)	0.363 (7)
T1osi	0.49400 (3)	0.336104 (17)	−0.107020 (17)	0.00866 (7)	0.4016
T1msi	0.50306 (3)	0.317647 (16)	0.115992 (16)	0.00881 (7)	0.6775
T2osi	0.68488 (3)	0.109018 (15)	0.157879 (16)	0.00879 (7)	0.6861
T2msi	0.18091 (3)	0.379319 (16)	0.178573 (16)	0.00871 (7)	0.6447
T1oal	0.49400 (3)	0.336104 (17)	−0.107020 (17)	0.00866 (7)	0.5984
T1mal	0.50306 (3)	0.317647 (16)	0.115992 (16)	0.00881 (7)	0.3225
T2oal	0.68488 (3)	0.109018 (15)	0.157879 (16)	0.00879 (7)	0.3138
T2mal	0.18091 (3)	0.379319 (16)	0.178573 (16)	0.00871 (7)	0.3553
Odm	0.68999 (8)	0.36700 (4)	0.21576 (4)	0.0172 (2)
Oa2	0.57937 (7)	−0.00726 (4)	0.13872 (4)	0.01113 (18)
Odo	0.30144 (7)	0.39313 (4)	0.30897 (4)	0.01447 (19)
Oa1	0.49827 (8)	0.37240 (4)	0.01135 (4)	0.0159 (2)
Obm	0.31617 (8)	0.35321 (4)	0.12291 (5)	0.0205 (2)
Obo	0.81127 (8)	0.10434 (4)	0.09375 (4)	0.0154 (2)
Ocm	0.51394 (8)	0.18893 (4)	0.10663 (4)	0.0149 (2)
Oco	0.48663 (8)	0.20841 (4)	−0.13992 (4)	0.0140 (2)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
M1na	0.0084 (3)	0.0405 (10)	0.0200 (8)	−0.0020 (4)	0.0041 (3)	−0.0185 (6)
M1ca	0.0084 (3)	0.0405 (10)	0.0200 (8)	−0.0020 (4)	0.0041 (3)	−0.0185 (6)
M2ca	0.0122 (5)	0.0256 (8)	0.0176 (6)	0.0043 (4)	0.0034 (4)	−0.0069 (5)
T1osi	0.00888 (10)	0.00984 (10)	0.00684 (10)	−0.00120 (7)	0.00302 (8)	0.00109 (7)
T1msi	0.00958 (10)	0.00977 (9)	0.00646 (9)	0.00326 (7)	0.00298 (8)	0.00054 (7)
T2osi	0.00866 (10)	0.00710 (9)	0.00963 (10)	0.00095 (7)	0.00320 (8)	0.00018 (7)
T2msi	0.00874 (10)	0.00766 (9)	0.00899 (10)	0.00084 (7)	0.00311 (8)	0.00157 (7)
T1oal	0.00888 (10)	0.00984 (10)	0.00684 (10)	−0.00120 (7)	0.00302 (8)	0.00109 (7)
T1mal	0.00958 (10)	0.00977 (9)	0.00646 (9)	0.00326 (7)	0.00298 (8)	0.00054 (7)
T2oal	0.00866 (10)	0.00710 (9)	0.00963 (10)	0.00095 (7)	0.00320 (8)	0.00018 (7)
T2mal	0.00874 (10)	0.00766 (9)	0.00899 (10)	0.00084 (7)	0.00311 (8)	0.00157 (7)
Odm	0.0144 (3)	0.0146 (3)	0.0128 (3)	0.0016 (2)	−0.0023 (2)	−0.0027 (2)
Oa2	0.0125 (3)	0.0098 (2)	0.0099 (2)	0.00091 (18)	0.0038 (2)	0.00150 (18)
Odo	0.0140 (3)	0.0136 (3)	0.0098 (2)	−0.0001 (2)	−0.0003 (2)	0.0013 (2)
Oa1	0.0221 (3)	0.0182 (3)	0.0090 (3)	0.0010 (2)	0.0082 (2)	0.0023 (2)
Obm	0.0162 (3)	0.0174 (3)	0.0315 (4)	0.0012 (2)	0.0143 (3)	−0.0028 (2)
Obo	0.0150 (3)	0.0120 (3)	0.0216 (3)	−0.0016 (2)	0.0106 (2)	−0.0007 (2)
Ocm	0.0145 (3)	0.0150 (3)	0.0109 (3)	0.0047 (2)	0.0022 (2)	−0.0021 (2)
Oco	0.0139 (3)	0.0147 (3)	0.0126 (3)	−0.0021 (2)	0.0051 (2)	0.0011 (2)

(11044.p1) top

Crystal data top

Ca_0.6Na_0.4Al_1.6Si_2.4O₈	γ = 90.1720 (14)°
M_r = 271.8	V = 1335.89 (4) Å³
Triclinic, X1(αβγ)0†	Z = 8
q = 0.048700a* + 0.059280b* + -0.184920c*	F(000) = 1078
a = 8.1719 (2) Å	Mo Kα radiation, λ = 0.71073 Å
b = 12.8602 (1) Å	µ = 1.31 mm⁻¹
c = 14.2016 (2) Å	T = 100 K
α = 93.5140 (7)°	Block
β = 116.1984 (10)°	0.11 × 0.11 × 0.06 mm

Data collection top

Bruker CCD diffractometer	R_int = 0.093
Radiation source: X-ray tube	θ_max = 30.5°, θ_min = 2.0°
Graphite monochromator	h = −11→10
32383 measured reflections	k = −18→18
10094 independent reflections	l = −20→20
4867 reflections with I > 3σ(I)

Refinement top

Refinement on F²	0 restraints
R[F² > 2σ(F²)] = 0.032	251 constraints
wR(F²) = 0.102	Weighting scheme based on measured s.u.'s w = 1/(σ²(I) + 0.0016I²)
S = 1.11	(Δ/σ)_max = 0.042
10094 reflections	Δρ_max = 0.80 e Å⁻³
640 parameters	Δρ_min = −0.50 e Å⁻³

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
M1na	0.26693 (15)	−0.0116 (4)	0.0809 (4)	0.0279 (7)	0.4
M1ca	0.26693 (15)	−0.0116 (4)	0.0809 (4)	0.0279 (7)	0.210 (8)
M2ca	0.27110 (14)	0.03072 (8)	0.04692 (11)	0.0154 (3)	0.390 (8)
T1osi	0.49403 (4)	0.33653 (2)	−0.107213 (19)	0.00805 (9)	0.4432
T1msi	0.50284 (3)	0.31708 (2)	0.115766 (19)	0.00819 (9)	0.6599
T2osi	0.68485 (3)	0.10881 (2)	0.158132 (19)	0.00842 (9)	0.6696
T2msi	0.18081 (3)	0.37889 (2)	0.178573 (19)	0.00803 (9)	0.6274
T1oal	0.49403 (4)	0.33653 (2)	−0.107213 (19)	0.00805 (9)	0.5568
T1mal	0.50284 (3)	0.31708 (2)	0.115766 (19)	0.00819 (9)	0.3401
T2oal	0.68485 (3)	0.10881 (2)	0.158132 (19)	0.00842 (9)	0.3304
T2mal	0.18081 (3)	0.37889 (2)	0.178573 (19)	0.00803 (9)	0.3726
Odm	0.69018 (10)	0.36661 (6)	0.21570 (6)	0.0184 (3)
Oa2	0.57920 (9)	−0.00801 (5)	0.13894 (5)	0.0114 (2)
Odo	0.30173 (9)	0.39301 (6)	0.30882 (5)	0.0152 (2)
Oa1	0.49786 (10)	0.37196 (6)	0.01068 (5)	0.0167 (3)
Obm	0.31594 (10)	0.35299 (6)	0.12222 (6)	0.0211 (3)
Obo	0.81207 (10)	0.10363 (6)	0.09398 (6)	0.0161 (3)
Ocm	0.51333 (10)	0.18807 (6)	0.10630 (5)	0.0159 (2)
Oco	0.48700 (10)	0.20951 (6)	−0.14038 (5)	0.0148 (2)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
M1na	0.0054 (3)	0.0545 (13)	0.0182 (11)	−0.0049 (4)	0.0035 (3)	−0.0234 (10)
M1ca	0.0054 (3)	0.0545 (13)	0.0182 (11)	−0.0049 (4)	0.0035 (3)	−0.0234 (10)
M2ca	0.0086 (3)	0.0215 (6)	0.0119 (4)	0.0034 (2)	0.0014 (2)	−0.0049 (3)
T1osi	0.00684 (12)	0.01174 (13)	0.00532 (12)	−0.00249 (9)	0.00247 (9)	0.00072 (9)
T1msi	0.00710 (12)	0.01195 (13)	0.00486 (12)	0.00227 (9)	0.00207 (9)	0.00012 (9)
T2osi	0.00673 (12)	0.00914 (12)	0.00808 (12)	−0.00003 (9)	0.00217 (9)	−0.00018 (9)
T2msi	0.00632 (12)	0.00958 (12)	0.00744 (12)	−0.00033 (9)	0.00228 (9)	0.00120 (9)
T1oal	0.00684 (12)	0.01174 (13)	0.00532 (12)	−0.00249 (9)	0.00247 (9)	0.00072 (9)
T1mal	0.00710 (12)	0.01195 (13)	0.00486 (12)	0.00227 (9)	0.00207 (9)	0.00012 (9)
T2oal	0.00673 (12)	0.00914 (12)	0.00808 (12)	−0.00003 (9)	0.00217 (9)	−0.00018 (9)
T2mal	0.00632 (12)	0.00958 (12)	0.00744 (12)	−0.00033 (9)	0.00228 (9)	0.00120 (9)
Odm	0.0140 (3)	0.0180 (4)	0.0133 (3)	0.0017 (3)	−0.0024 (3)	−0.0029 (3)
Oa2	0.0109 (3)	0.0124 (3)	0.0099 (3)	−0.0003 (2)	0.0037 (2)	0.0013 (2)
Odo	0.0133 (3)	0.0163 (3)	0.0098 (3)	−0.0011 (3)	−0.0006 (3)	0.0013 (2)
Oa1	0.0232 (4)	0.0224 (4)	0.0073 (3)	0.0011 (3)	0.0090 (3)	0.0030 (3)
Obm	0.0153 (4)	0.0205 (4)	0.0313 (4)	0.0001 (3)	0.0142 (3)	−0.0034 (3)
Obo	0.0150 (3)	0.0150 (3)	0.0210 (4)	−0.0019 (3)	0.0108 (3)	−0.0011 (3)
Ocm	0.0138 (3)	0.0185 (3)	0.0113 (3)	0.0041 (3)	0.0022 (3)	−0.0022 (3)
Oco	0.0131 (3)	0.0182 (3)	0.0126 (3)	−0.0034 (3)	0.0052 (3)	0.0013 (3)

(67796b) top

Crystal data top

Ca_0.6Na_0.4Al_1.6Si_2.4O₈	γ = 90.049 (3)°
M_r = 271.8	V = 1333.69 (7) Å³
Triclinic, X1(αβγ)0†	Z = 8
q = 0.048770a* + 0.066330b* + -0.190800c*	F(000) = 1072
a = 8.1652 (3) Å	Mo Kα radiation, λ = 0.71073 Å
b = 12.8518 (2) Å	µ = 1.31 mm⁻¹
c = 14.2036 (4) Å	T = 100 K
α = 93.5933 (9)°	Block
β = 116.2311 (9)°	0.12 × 0.07 × 0.04 mm

Data collection top

Bruker CCD diffractometer	R_int = 0.086
Radiation source: X-ray tube	θ_max = 30.6°, θ_min = 1.9°
Graphite monochromator	h = −11→11
39876 measured reflections	k = −18→18
10151 independent reflections	l = −20→20
5543 reflections with I > 3σ(I)

Refinement top

Refinement on F²	0 restraints
R[F² > 2σ(F²)] = 0.036	251 constraints
wR(F²) = 0.090	Weighting scheme based on measured s.u.'s w = 1/(σ²(I) + 0.0004I²)
S = 1.66	(Δ/σ)_max = 0.048
10151 reflections	Δρ_max = 0.76 e Å⁻³
640 parameters	Δρ_min = −0.64 e Å⁻³

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
M1na	0.2679 (2)	−0.0117 (5)	0.0811 (6)	0.0274 (8)	0.4
M1ca	0.2679 (2)	−0.0117 (5)	0.0811 (6)	0.0274 (8)	0.214 (11)
M2ca	0.2702 (2)	0.03016 (12)	0.04722 (13)	0.0181 (5)	0.386 (11)
T1osi	0.49405 (4)	0.33658 (2)	−0.10701 (2)	0.01024 (10)	0.4165
T1msi	0.50314 (4)	0.31745 (2)	0.11584 (2)	0.01035 (10)	0.6705
T2osi	0.68461 (4)	0.10881 (2)	0.15787 (2)	0.01044 (10)	0.6873
T2msi	0.18079 (4)	0.37915 (2)	0.17857 (2)	0.01011 (10)	0.6257
T1oal	0.49405 (4)	0.33658 (2)	−0.10701 (2)	0.01024 (10)	0.5835
T1mal	0.50314 (4)	0.31745 (2)	0.11584 (2)	0.01035 (10)	0.3295
T2oal	0.68461 (4)	0.10881 (2)	0.15787 (2)	0.01044 (10)	0.3127
T2mal	0.18079 (4)	0.37915 (2)	0.17857 (2)	0.01011 (10)	0.3743
Odm	0.69029 (10)	0.36673 (6)	0.21601 (6)	0.0188 (3)
Oa2	0.57888 (9)	−0.00765 (5)	0.13854 (5)	0.0127 (2)
Odo	0.30170 (10)	0.39340 (5)	0.30901 (6)	0.0159 (3)
Oa1	0.49836 (10)	0.37219 (6)	0.01128 (6)	0.0174 (3)
Obm	0.31622 (10)	0.35308 (6)	0.12242 (7)	0.0218 (3)
Obo	0.81120 (10)	0.10389 (5)	0.09370 (6)	0.0168 (3)
Ocm	0.51375 (10)	0.18838 (6)	0.10628 (6)	0.0165 (3)
Oco	0.48682 (10)	0.20902 (6)	−0.14023 (6)	0.0153 (3)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
M1na	0.0125 (4)	0.0423 (13)	0.0241 (15)	−0.0040 (5)	0.0078 (5)	−0.0195 (11)
M1ca	0.0125 (4)	0.0423 (13)	0.0241 (15)	−0.0040 (5)	0.0078 (5)	−0.0195 (11)
M2ca	0.0136 (5)	0.0223 (8)	0.0159 (6)	0.0036 (4)	0.0050 (4)	−0.0058 (5)
T1osi	0.01223 (13)	0.01008 (12)	0.01005 (14)	−0.00190 (10)	0.00659 (11)	−0.00048 (10)
T1msi	0.01267 (13)	0.01013 (12)	0.00963 (14)	0.00189 (10)	0.00640 (11)	−0.00094 (10)
T2osi	0.01224 (13)	0.00772 (11)	0.01232 (14)	−0.00036 (9)	0.00655 (11)	−0.00130 (10)
T2msi	0.01171 (13)	0.00847 (12)	0.01136 (14)	0.00001 (9)	0.00626 (11)	0.00022 (10)
T1oal	0.01223 (13)	0.01008 (12)	0.01005 (14)	−0.00190 (10)	0.00659 (11)	−0.00048 (10)
T1mal	0.01267 (13)	0.01013 (12)	0.00963 (14)	0.00189 (10)	0.00640 (11)	−0.00094 (10)
T2oal	0.01224 (13)	0.00772 (11)	0.01232 (14)	−0.00036 (9)	0.00655 (11)	−0.00130 (10)
T2mal	0.01171 (13)	0.00847 (12)	0.01136 (14)	0.00001 (9)	0.00626 (11)	0.00022 (10)
Odm	0.0176 (4)	0.0154 (3)	0.0153 (4)	0.0017 (3)	0.0005 (3)	−0.0039 (3)
Oa2	0.0162 (3)	0.0104 (3)	0.0122 (3)	−0.0007 (2)	0.0071 (3)	−0.0003 (3)
Odo	0.0180 (4)	0.0128 (3)	0.0128 (4)	−0.0009 (3)	0.0032 (3)	−0.0002 (3)
Oa1	0.0261 (4)	0.0177 (3)	0.0115 (4)	0.0003 (3)	0.0113 (3)	0.0003 (3)
Obm	0.0195 (4)	0.0177 (4)	0.0331 (5)	0.0005 (3)	0.0170 (4)	−0.0037 (3)
Obo	0.0183 (4)	0.0122 (3)	0.0239 (4)	−0.0021 (3)	0.0135 (3)	−0.0019 (3)
Ocm	0.0184 (4)	0.0155 (3)	0.0137 (4)	0.0031 (3)	0.0060 (3)	−0.0028 (3)
Oco	0.0173 (4)	0.0145 (3)	0.0152 (4)	−0.0026 (3)	0.0085 (3)	−0.0004 (3)

(Dul-15-6A) top

Crystal data top

Ca_0.64Na_0.36Al_1.64Si_2.36O₈	γ = 90.236 (3)°
M_r = 272.5	V = 1335.59 (6) Å³
Triclinic, X1(αβγ)0†	Z = 8
q = 0.038820a* + 0.065080b* + -0.167260c*	F(000) = 1081
a = 8.1684 (3) Å	Mo Kα radiation, λ = 0.71073 Å
b = 12.8620 (2) Å	µ = 1.34 mm⁻¹
c = 14.2016 (2) Å	T = 100 K
α = 93.5396 (7)°	Block
β = 116.1820 (6)°	0.14 × 0.11 × 0.07 mm

† Symmetry operations: (1) x₁, x₂, x₃, x₄; (2) −x₁, −x₂, −x₃, −x₄; (3) x₁, x₂, x₃+1/2, x₄+1/2; (4) −x₁, −x₂, −x₃+1/2, −x₄+1/2; (5) x₁+1/2, x₂+1/2, x₃, x₄+1/2; (6) −x₁+1/2, −x₂+1/2, −x₃, −x₄+1/2; (7) x₁+1/2, x₂+1/2, x₃+1/2, x₄; (8) −x₁+1/2, −x₂+1/2, −x₃+1/2, −x₄.

Data collection top

Bruker CCD diffractometer	R_int = 0.081
Radiation source: X-ray tube	θ_max = 33.6°, θ_min = 2.0°
Graphite monochromator	h = −12→12
53585 measured reflections	k = −19→19
12249 independent reflections	l = −21→22
7543 reflections with I > 3σ(I)

Refinement top

Refinement on F²	0 restraints
R[F² > 2σ(F²)] = 0.031	251 constraints
wR(F²) = 0.100	Weighting scheme based on measured s.u.'s w = 1/(σ²(I) + 0.0016I²)
S = 1.33	(Δ/σ)_max = 0.031
12249 reflections	Δρ_max = 0.82 e Å⁻³
640 parameters	Δρ_min = −0.51 e Å⁻³

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
M1na	0.26621 (11)	−0.0121 (3)	0.0823 (2)	0.0226 (5)	0.36
M1ca	0.26621 (11)	−0.0121 (3)	0.0823 (2)	0.0226 (5)	0.207 (5)
M2ca	0.27071 (7)	0.03150 (5)	0.04657 (8)	0.01313 (19)	0.433 (5)
T1osi	0.49422 (3)	0.337024 (15)	−0.107269 (16)	0.00619 (7)	0.443
T1msi	0.50285 (3)	0.317151 (15)	0.115774 (16)	0.00655 (7)	0.6419
T2osi	0.68406 (3)	0.108710 (15)	0.157831 (17)	0.00696 (7)	0.6622
T2msi	0.18046 (3)	0.378931 (15)	0.178696 (16)	0.00665 (7)	0.6129
T1oal	0.49422 (3)	0.337024 (15)	−0.107269 (16)	0.00619 (7)	0.557
T1mal	0.50285 (3)	0.317151 (15)	0.115774 (16)	0.00655 (7)	0.3581
T2oal	0.68406 (3)	0.108710 (15)	0.157831 (17)	0.00696 (7)	0.3378
T2mal	0.18046 (3)	0.378931 (15)	0.178696 (16)	0.00665 (7)	0.3871
Odm	0.69045 (8)	0.36624 (5)	0.21606 (5)	0.0175 (2)
Oa2	0.57788 (7)	−0.00820 (4)	0.13886 (4)	0.00935 (17)
Odo	0.30184 (8)	0.39369 (4)	0.30900 (4)	0.01337 (18)
Oa1	0.49830 (8)	0.37260 (4)	0.01082 (4)	0.0149 (2)
Obm	0.31605 (8)	0.35351 (5)	0.12226 (6)	0.0197 (2)
Obo	0.81135 (8)	0.10301 (5)	0.09365 (5)	0.0144 (2)
Ocm	0.51266 (7)	0.18789 (4)	0.10582 (4)	0.01338 (18)
Oco	0.48719 (8)	0.21004 (4)	−0.14068 (4)	0.01252 (18)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
M1na	0.0049 (2)	0.0434 (10)	0.0151 (7)	−0.0042 (3)	0.0031 (3)	−0.0183 (7)
M1ca	0.0049 (2)	0.0434 (10)	0.0151 (7)	−0.0042 (3)	0.0031 (3)	−0.0183 (7)
M2ca	0.0079 (2)	0.0173 (3)	0.0104 (3)	0.00363 (17)	0.00113 (17)	−0.00403 (19)
T1osi	0.00520 (9)	0.00795 (9)	0.00444 (10)	−0.00162 (7)	0.00122 (7)	0.00078 (7)
T1msi	0.00606 (9)	0.00854 (9)	0.00393 (10)	0.00236 (7)	0.00120 (7)	0.00031 (7)
T2osi	0.00543 (10)	0.00588 (9)	0.00781 (10)	0.00031 (7)	0.00137 (8)	0.00003 (7)
T2msi	0.00522 (9)	0.00650 (9)	0.00679 (10)	0.00048 (7)	0.00123 (8)	0.00137 (7)
T1oal	0.00520 (9)	0.00795 (9)	0.00444 (10)	−0.00162 (7)	0.00122 (7)	0.00078 (7)
T1mal	0.00606 (9)	0.00854 (9)	0.00393 (10)	0.00236 (7)	0.00120 (7)	0.00031 (7)
T2oal	0.00543 (10)	0.00588 (9)	0.00781 (10)	0.00031 (7)	0.00137 (8)	0.00003 (7)
T2mal	0.00522 (9)	0.00650 (9)	0.00679 (10)	0.00048 (7)	0.00123 (8)	0.00137 (7)
Odm	0.0132 (3)	0.0146 (3)	0.0134 (3)	0.0023 (2)	−0.0037 (2)	−0.0032 (2)
Oa2	0.0087 (2)	0.0088 (2)	0.0087 (2)	0.00032 (18)	0.0021 (2)	0.00177 (17)
Odo	0.0117 (2)	0.0121 (2)	0.0090 (3)	−0.00020 (19)	−0.0021 (2)	0.00071 (18)
Oa1	0.0212 (3)	0.0176 (3)	0.0081 (3)	0.0018 (2)	0.0082 (2)	0.00227 (19)
Obm	0.0142 (3)	0.0166 (3)	0.0318 (4)	0.0005 (2)	0.0138 (3)	−0.0034 (2)
Obo	0.0131 (3)	0.0115 (2)	0.0203 (3)	−0.00149 (19)	0.0094 (2)	−0.0013 (2)
Ocm	0.0117 (2)	0.0141 (2)	0.0100 (3)	0.00436 (19)	0.0010 (2)	−0.00146 (19)
Oco	0.0113 (2)	0.0141 (2)	0.0106 (3)	−0.00221 (19)	0.0034 (2)	0.00121 (19)

(Dul-15-6A_neutron) top

Crystal data top

Ca_0.918Na₀Al_1.64Si_2.36O₈	γ = 90.236 (3)°
M_r = 275.3	V = 1335.59 (6) Å³
Triclinic, X1(αβγ)0†	Z = 8
q = 0.038820a* + 0.065080b* + -0.167260c*	F(000) = 529.495
a = 8.1684 (3) Å	Neutrons radiation, λ = 0.40-3.49 Å
b = 12.8620 (2) Å	µ = 0.03 mm⁻¹
c = 14.2016 (2) Å	T = 100 K
α = 93.5396 (7)°	Cubic, yellow
β = 116.1820 (6)°	2.5 × 2 × 1.5 × 2 (radius) mm

Data collection top

TOPAZ diffractometer	14829 reflections with I > 3σ(I)
Radiation source: The ORNL Spallation Neutron Scource	R_int = 0.071
time–of–flight Laue scans	θ_max = 78.4°, θ_min = 7.5°
Absorption correction: for a sphere C. W. Dwiggins, Jr., Acta Cryst. A31, 395 (1975).	h = −16→16
T_min = 0.945, T_max = 0.960	k = −26→26
45606 measured reflections	l = −28→29
16387 independent reflections

Refinement top

Refinement on F²	202 constraints
R[F² > 2σ(F²)] = 0.066	Weighting scheme based on measured s.u.'s w = 1/(σ²(I) + 0.0100000007I²)
wR(F²) = 0.199	(Δ/σ)_max = 0.016
S = 1.41	Δρ_max = 3.14 e Å⁻³
16387 reflections	Δρ_min = −3.07 e Å⁻³
620 parameters	Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
0 restraints	Extinction coefficient: 158 (15)

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
M1	0.2690 (9)	−0.0296 (10)	0.0882 (5)	0.0155 (5)	0.277 (9)
M1.5	0.2642 (5)	0.0020 (7)	0.0738 (5)	0.0180 (13)	0.204 (12)
M2	0.27090 (19)	0.03238 (14)	0.04660 (13)	0.0099 (3)	0.437 (15)
T1osi	0.49413 (7)	0.33693 (4)	−0.10720 (4)	0.00795 (11)	0.5519
T1msi	0.50314 (7)	0.31734 (4)	0.11585 (4)	0.00757 (10)	0.5829
T2osi	0.68412 (6)	0.10872 (4)	0.15777 (4)	0.00750 (10)	0.6159
T2msi	0.18046 (6)	0.37913 (4)	0.17873 (4)	0.00758 (10)	0.6093
T1oal	0.49413 (7)	0.33693 (4)	−0.10720 (4)	0.00795 (11)	0.4481
T1mal	0.50314 (7)	0.31734 (4)	0.11585 (4)	0.00757 (10)	0.4171
T2oal	0.68412 (6)	0.10872 (4)	0.15777 (4)	0.00750 (10)	0.3841
T2mal	0.18046 (6)	0.37913 (4)	0.17873 (4)	0.00758 (10)	0.3907
Odm	0.69014 (7)	0.36640 (4)	0.21564 (4)	0.01912 (12)
Oa2	0.57788 (5)	−0.00795 (3)	0.13874 (3)	0.01006 (8)
Odo	0.30127 (6)	0.39365 (3)	0.30957 (3)	0.01483 (10)
Oa1	0.49820 (7)	0.37237 (4)	0.01095 (3)	0.01706 (13)
Obm	0.31591 (7)	0.35372 (4)	0.12238 (6)	0.02220 (17)
Obo	0.81158 (6)	0.10306 (3)	0.09381 (4)	0.01563 (12)
Ocm	0.51301 (6)	0.18792 (4)	0.10614 (3)	0.01528 (11)
Oco	0.48694 (6)	0.20993 (3)	−0.14023 (3)	0.01407 (10)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
M1	0.0110 (5)	0.0229 (9)	0.0139 (7)	−0.0058 (5)	0.0080 (5)	−0.0081 (6)
M1.5	0.0072 (8)	0.026 (3)	0.0154 (17)	0.0027 (9)	0.0011 (8)	−0.0085 (18)
M2	0.0074 (3)	0.0119 (4)	0.0082 (4)	0.0027 (2)	0.0018 (2)	−0.0017 (3)
T1osi	0.00714 (14)	0.01103 (15)	0.00546 (15)	−0.00223 (11)	0.00257 (11)	0.00082 (10)
T1msi	0.00751 (14)	0.01033 (15)	0.00479 (14)	0.00294 (11)	0.00267 (11)	0.00017 (10)
T2osi	0.00645 (13)	0.00716 (13)	0.00790 (15)	0.00072 (10)	0.00241 (12)	−0.00055 (10)
T2msi	0.00644 (13)	0.00794 (13)	0.00795 (15)	−0.00006 (10)	0.00270 (11)	0.00148 (10)
T1oal	0.00714 (14)	0.01103 (15)	0.00546 (15)	−0.00223 (11)	0.00257 (11)	0.00082 (10)
T1mal	0.00751 (14)	0.01033 (15)	0.00479 (14)	0.00294 (11)	0.00267 (11)	0.00017 (10)
T2oal	0.00645 (13)	0.00716 (13)	0.00790 (15)	0.00072 (10)	0.00241 (12)	−0.00055 (10)
T2mal	0.00644 (13)	0.00794 (13)	0.00795 (15)	−0.00006 (10)	0.00270 (11)	0.00148 (10)
Odm	0.01445 (15)	0.01663 (15)	0.01528 (17)	0.00255 (11)	−0.00280 (12)	−0.00393 (12)
Oa2	0.00943 (11)	0.01004 (11)	0.01012 (12)	−0.00018 (8)	0.00371 (9)	0.00127 (8)
Odo	0.01388 (14)	0.01419 (13)	0.01038 (13)	−0.00013 (10)	−0.00015 (10)	0.00109 (10)
Oa1	0.02430 (19)	0.02051 (17)	0.00991 (14)	0.00201 (13)	0.01060 (14)	0.00244 (11)
Obm	0.01601 (16)	0.01615 (16)	0.0388 (3)	0.00032 (12)	0.01695 (19)	−0.00472 (16)
Obo	0.01422 (14)	0.01275 (13)	0.02265 (19)	−0.00277 (10)	0.01112 (13)	−0.00239 (11)
Ocm	0.01445 (14)	0.01704 (15)	0.01091 (14)	0.00594 (11)	0.00283 (11)	−0.00225 (10)
Oco	0.01284 (13)	0.01609 (14)	0.01309 (14)	−0.00293 (10)	0.00551 (11)	0.00160 (10)

(SKHHM) top

Crystal data top

Ca_0.67Na_0.33Al_1.67Si_2.33O₈	γ = 90.387 (9)°
M_r = 272.9	V = 1339.8 (2) Å³
Triclinic, X1(αβγ)0†	Z = 8
q = 0.017450a* + 0.064470b* + -0.096680c*	F(000) = 1077
a = 8.1809 (10) Å	Mo Kα radiation, λ = 0.71073 Å
b = 12.8723 (6) Å	µ = 1.35 mm⁻¹
c = 14.2148 (12) Å	T = 100 K
α = 93.5325 (15)°	0.10 × 0.06 × 0.04 mm
β = 116.1817°

Data collection top

Bruker CCD diffractometer	R_int = 0.056
Radiation source: X-ray tube	θ_max = 26.4°, θ_min = 3.2°
Graphite monochromator	h = −10→10
25254 measured reflections	k = −16→16
6776 independent reflections	l = −17→17
4330 reflections with I > 3σ(I)

Refinement top

Refinement on F²	0 restraints
R[F² > 2σ(F²)] = 0.036	251 constraints
wR(F²) = 0.115	Weighting scheme based on measured s.u.'s w = 1/(σ²(I) + 0.0016I²)
S = 1.46	(Δ/σ)_max = 0.046
6776 reflections	Δρ_max = 0.65 e Å⁻³
640 parameters	Δρ_min = −0.45 e Å⁻³

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
M1na	0.2662 (2)	−0.0122 (6)	0.0828 (5)	0.0277 (10)	0.33
M1ca	0.2662 (2)	−0.0122 (6)	0.0828 (5)	0.0277 (10)	0.215 (8)
M2ca	0.27111 (13)	0.03152 (10)	0.04671 (14)	0.0146 (4)	0.455 (8)
T1osi	0.49425 (5)	0.33739 (3)	−0.10729 (3)	0.00848 (15)	0.4498
T1msi	0.50274 (5)	0.31680 (3)	0.11560 (3)	0.00879 (15)	0.6322
T2osi	0.68400 (5)	0.10853 (3)	0.15788 (3)	0.00926 (16)	0.6501
T2msi	0.18028 (5)	0.37857 (3)	0.17862 (3)	0.00881 (15)	0.5979
T1oal	0.49425 (5)	0.33739 (3)	−0.10729 (3)	0.00848 (15)	0.5502
T1mal	0.50274 (5)	0.31680 (3)	0.11560 (3)	0.00879 (15)	0.3678
T2oal	0.68400 (5)	0.10853 (3)	0.15788 (3)	0.00926 (16)	0.3499
T2mal	0.18028 (5)	0.37857 (3)	0.17862 (3)	0.00881 (15)	0.4021
Odm	0.69061 (14)	0.36605 (8)	0.21612 (8)	0.0199 (4)
Oa2	0.57743 (12)	−0.00860 (7)	0.13866 (7)	0.0114 (4)
Odo	0.30215 (13)	0.39379 (7)	0.30914 (7)	0.0157 (4)
Oa1	0.49807 (14)	0.37266 (7)	0.01065 (7)	0.0175 (4)
Obm	0.31567 (13)	0.35322 (8)	0.12189 (9)	0.0220 (4)
Obo	0.81136 (13)	0.10237 (7)	0.09348 (8)	0.0166 (4)
Ocm	0.51178 (13)	0.18734 (7)	0.10518 (7)	0.0161 (4)
Oco	0.48723 (13)	0.21065 (7)	−0.14109 (7)	0.0146 (4)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
M1na	0.0113 (5)	0.047 (2)	0.0215 (15)	−0.0045 (6)	0.0074 (5)	−0.0200 (16)
M1ca	0.0113 (5)	0.047 (2)	0.0215 (15)	−0.0045 (6)	0.0074 (5)	−0.0200 (16)
M2ca	0.0120 (4)	0.0150 (6)	0.0144 (5)	0.0045 (3)	0.0043 (3)	−0.0052 (4)
T1osi	0.0100 (2)	0.0076 (2)	0.0082 (2)	−0.00154 (14)	0.00445 (16)	0.00026 (14)
T1msi	0.0107 (2)	0.0082 (2)	0.0076 (2)	0.00302 (14)	0.00417 (16)	−0.00010 (14)
T2osi	0.0105 (2)	0.00522 (19)	0.0119 (2)	0.00068 (14)	0.00488 (17)	−0.00033 (14)
T2msi	0.0096 (2)	0.00616 (19)	0.0102 (2)	0.00052 (14)	0.00400 (16)	0.00100 (14)
T1oal	0.0100 (2)	0.0076 (2)	0.0082 (2)	−0.00154 (14)	0.00445 (16)	0.00026 (14)
T1mal	0.0107 (2)	0.0082 (2)	0.0076 (2)	0.00302 (14)	0.00417 (16)	−0.00010 (14)
T2oal	0.0105 (2)	0.00522 (19)	0.0119 (2)	0.00068 (14)	0.00488 (17)	−0.00033 (14)
T2mal	0.0096 (2)	0.00616 (19)	0.0102 (2)	0.00052 (14)	0.00400 (16)	0.00100 (14)
Odm	0.0180 (5)	0.0150 (5)	0.0168 (5)	0.0032 (4)	−0.0008 (4)	−0.0036 (4)
Oa2	0.0142 (5)	0.0082 (4)	0.0114 (5)	−0.0001 (3)	0.0053 (4)	0.0010 (3)
Odo	0.0163 (5)	0.0119 (5)	0.0123 (5)	−0.0006 (4)	0.0005 (4)	0.0000 (4)
Oa1	0.0269 (6)	0.0180 (5)	0.0105 (5)	0.0022 (4)	0.0109 (4)	0.0017 (4)
Obm	0.0172 (5)	0.0166 (5)	0.0354 (6)	0.0006 (4)	0.0153 (5)	−0.0042 (4)
Obo	0.0181 (5)	0.0109 (5)	0.0238 (5)	−0.0014 (4)	0.0124 (5)	−0.0019 (4)
Ocm	0.0169 (5)	0.0144 (5)	0.0135 (5)	0.0049 (4)	0.0037 (4)	−0.0023 (4)
Oco	0.0160 (5)	0.0127 (5)	0.0146 (5)	−0.0022 (4)	0.0066 (4)	0.0007 (4)

(11044.p3) top

Crystal data top

Ca_0.68Na_0.32Al_1.68Si_2.32O₈	γ = 90.2757 (14)°
M_r = 273.1	V = 1336.04 (4) Å³
Triclinic, X1(αβγ)0†	Z = 8
q = 0.031180a* + 0.062160b* + -0.134560c*	F(000) = 1084
a = 8.1724 (2) Å	Mo Kα radiation, λ = 0.71073 Å
b = 12.8652 (1) Å	µ = 1.36 mm⁻¹
c = 14.1968 (2) Å	T = 100 K
α = 93.5256 (8)°	0.09 × 0.07 × 0.06 mm
β = 116.1885 (13)°

Data collection top

Bruker CCD diffractometer	R_int = 0.029
Radiation source: X-ray tube	θ_max = 30.5°, θ_min = 2.0°
Graphite monochromator	h = −11→11
12177 measured reflections	k = −18→18
6115 independent reflections	l = −20→20
3085 reflections with I > 3σ(I)

Refinement top

Refinement on F²	0 restraints
R[F² > 2σ(F²)] = 0.031	151 constraints
wR(F²) = 0.081	Weighting scheme based on measured s.u.'s w = 1/(σ²(I) + 0.0004I²)
S = 1.41	(Δ/σ)_max = 0.040
6115 reflections	Δρ_max = 0.55 e Å⁻³
384 parameters	Δρ_min = −0.48 e Å⁻³

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
M1na	0.2673 (2)	−0.0113 (6)	0.0817 (4)	0.0325 (10)	0.32
M1ca	0.2673 (2)	−0.0113 (6)	0.0817 (4)	0.0325 (10)	0.253 (8)
M2ca	0.27072 (16)	0.03175 (10)	0.04610 (16)	0.0156 (4)	0.427 (8)
T1osi	0.49416 (5)	0.33699 (3)	−0.10723 (3)	0.00919 (13)	0.438
T1msi	0.50287 (5)	0.31702 (3)	0.11574 (3)	0.00940 (13)	0.6317
T2osi	0.68428 (5)	0.10876 (3)	0.15795 (3)	0.00947 (13)	0.6477
T2msi	0.18053 (5)	0.37887 (3)	0.17855 (3)	0.00919 (13)	0.6026
T1oal	0.49416 (5)	0.33699 (3)	−0.10723 (3)	0.00919 (13)	0.562
T1mal	0.50287 (5)	0.31702 (3)	0.11574 (3)	0.00940 (13)	0.3682
T2oal	0.68428 (5)	0.10876 (3)	0.15795 (3)	0.00947 (13)	0.3523
T2mal	0.18053 (5)	0.37887 (3)	0.17855 (3)	0.00919 (13)	0.3974
Odm	0.69022 (14)	0.36639 (8)	0.21566 (8)	0.0201 (4)
Oa2	0.57823 (13)	−0.00819 (7)	0.13879 (7)	0.0121 (3)
Odo	0.30180 (14)	0.39349 (7)	0.30941 (8)	0.0165 (4)
Oa1	0.49801 (15)	0.37261 (8)	0.01080 (7)	0.0181 (4)
Obm	0.31595 (14)	0.35340 (8)	0.12247 (9)	0.0226 (4)
Obo	0.81152 (14)	0.10312 (7)	0.09377 (8)	0.0174 (4)
Ocm	0.51294 (14)	0.18777 (8)	0.10571 (8)	0.0166 (4)
Oco	0.48672 (14)	0.21003 (8)	−0.14051 (8)	0.0155 (4)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
M1na	0.0100 (5)	0.061 (2)	0.0213 (15)	−0.0028 (7)	0.0054 (5)	−0.0236 (17)
M1ca	0.0100 (5)	0.061 (2)	0.0213 (15)	−0.0028 (7)	0.0054 (5)	−0.0236 (17)
M2ca	0.0122 (4)	0.0188 (7)	0.0129 (6)	0.0035 (3)	0.0033 (4)	−0.0031 (4)
T1osi	0.00908 (18)	0.01175 (18)	0.00644 (17)	−0.00222 (14)	0.00317 (14)	0.00071 (13)
T1msi	0.00948 (18)	0.01182 (17)	0.00642 (16)	0.00310 (13)	0.00315 (14)	−0.00003 (13)
T2osi	0.00873 (18)	0.00843 (16)	0.00994 (17)	0.00083 (13)	0.00302 (14)	−0.00004 (13)
T2msi	0.00856 (18)	0.00909 (17)	0.00894 (17)	0.00017 (13)	0.00288 (14)	0.00160 (13)
T1oal	0.00908 (18)	0.01175 (18)	0.00644 (17)	−0.00222 (14)	0.00317 (14)	0.00071 (13)
T1mal	0.00948 (18)	0.01182 (17)	0.00642 (16)	0.00310 (13)	0.00315 (14)	−0.00003 (13)
T2oal	0.00873 (18)	0.00843 (16)	0.00994 (17)	0.00083 (13)	0.00302 (14)	−0.00004 (13)
T2mal	0.00856 (18)	0.00909 (17)	0.00894 (17)	0.00017 (13)	0.00288 (14)	0.00160 (13)
Odm	0.0149 (5)	0.0176 (5)	0.0165 (5)	0.0024 (4)	−0.0026 (4)	−0.0037 (4)
Oa2	0.0126 (5)	0.0118 (4)	0.0108 (4)	0.0001 (3)	0.0042 (4)	0.0009 (3)
Odo	0.0159 (5)	0.0150 (5)	0.0119 (4)	−0.0017 (4)	0.0000 (4)	0.0011 (4)
Oa1	0.0251 (6)	0.0215 (5)	0.0102 (5)	0.0015 (4)	0.0100 (4)	0.0022 (4)
Obm	0.0163 (6)	0.0182 (5)	0.0368 (7)	−0.0002 (4)	0.0158 (5)	−0.0043 (5)
Obo	0.0173 (5)	0.0132 (5)	0.0246 (5)	−0.0020 (4)	0.0124 (4)	−0.0019 (4)
Ocm	0.0149 (5)	0.0194 (5)	0.0115 (5)	0.0046 (4)	0.0027 (4)	−0.0028 (4)
Oco	0.0133 (5)	0.0185 (5)	0.0132 (5)	−0.0038 (4)	0.0046 (4)	0.0017 (4)

Format		BIBTeX
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Format		BIBTeX
		EndNote
		RefMan
		Refer
		Medline
		CIF
		SGML
		Text
		Plain Text