The incommensurately modulated structures of volcanic plagioclase: displacement, ordering and phase transition

Four basaltic phenocryst samples of plagioclase, with compositions ranging from An₄₈ (andesine) to An₆₄ (labradorite), have been studied with single-crystal X-ray and neutron diffraction techniques. The samples were also subjected to a heating experiment at 1100°C for two weeks in an effort to minimize the Al–Si ordering in their structures. The average and the modulated structures of the samples (before and after the heating experiment) were compared, in order to understand the mechanism of the phase transition from the disordered structure to the e-plagioclase structure. A comparison between the structures from neutron and X-ray diffraction data shows that the 〈T—O〉 distance does not solely depend on the Al occupancy as previously thought. A dramatic decrease of the Al–Si ordering is observed after heating at 1100°C for two weeks for all four samples, with an obvious change in the intensities of the satellite reflections (e-reflections) in the diffraction pattern. Evident changes in the modulation period were also observed for the more calcic samples. No obvious change in the Ca–Na ordering was observed after the heating experiment. An in situ heating X-ray diffraction experiment was carried out on the andesine sample (An₄₈) to study the change in the satellite intensity at high temperature. A dramatic weakening of the satellite peaks was observed between 477°C and 537°C, which strongly supports the displacive nature of the initiation of e2 ordering. Rigid-Unit Mode (RUM) analysis of the plagioclase structure suggests the initial position of the e-reflections is determined by the anti-RUMs in the framework.

Computing details

Data collection: SNS PyDas for Mexico_neutron. Cell refinement: Mantidplot for Mexico_neutron. Data reduction: Mantidplot for Mexico_neutron.

(Hogarth_Range)

Crystal data

Ca0.48Na0.52Al1.48Si2.52O8	β = 116.2056 (9)°
Mr = 269.9	γ = 90.2802 (13)°
Triclinic, C1	V = 667.28 (1) Å^3
Hall symbol: -C	Z = 4
a = 8.1594 (1) Å	F(000) = 535
b = 12.8639 (1) Å	Mo Kα radiation, λ = 0.71073 Å
c = 7.1038 (1) Å	T = 100 K
α = 93.5384 (6)°

Data collection

Bruker CCD diffractometer	Rint = 0.084
Radiation source: X-ray tube	θmax = 30.5°, θmin = 3.2°
Graphite monochromator	h = −11→11
7754 measured reflections	k = −18→18
2033 independent reflections	l = −10→10
1922 reflections with I > 3σ(I)

Refinement

Refinement on F^2	0 restraints
R[F^2 > 2σ(F^2)] = 0.028	59 constraints
wR(F^2) = 0.106	Weighting scheme based on measured s.u.'s w = 1/(σ^2(I) + 0.0016I^2)
S = 2.31	(Δ/σ)max = 0.012
2033 reflections	Δρmax = 0.59 e Å^−3
127 parameters	Δρmin = −0.71 e Å^−3

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
M2ca	0.27123 (10)	0.02918 (8)	0.09870 (13)	0.0185 (3)	0.33
M2na	0.27123 (10)	0.02918 (8)	0.09870 (13)	0.0185 (3)	0.23
M1ca	0.26661 (16)	−0.01748 (14)	0.1680 (2)	0.0223 (5)	0.15
M1na	0.26661 (16)	−0.01748 (14)	0.1680 (2)	0.0223 (5)	0.29
T1osi	0.49344 (6)	0.33650 (3)	−0.21446 (6)	0.00852 (16)	0.4847
T1msi	0.50296 (6)	0.31629 (3)	0.23100 (6)	0.00872 (16)	0.6699
T2osi	0.68547 (5)	0.10859 (3)	0.31715 (6)	0.00859 (16)	0.6903
T2msi	0.18102 (5)	0.37873 (3)	0.35686 (6)	0.00815 (16)	0.6751
T1oal	0.49344 (6)	0.33650 (3)	−0.21446 (6)	0.00852 (16)	0.5153
T1mal	0.50296 (6)	0.31629 (3)	0.23100 (6)	0.00872 (16)	0.3301
T2oal	0.68547 (5)	0.10859 (3)	0.31715 (6)	0.00859 (16)	0.3097
T2mal	0.18102 (5)	0.37873 (3)	0.35686 (6)	0.00815 (16)	0.3249
Oa1	0.49637 (17)	0.37034 (10)	0.02002 (17)	0.0185 (4)
Oa2	0.58093 (15)	−0.00858 (8)	0.27825 (16)	0.0125 (4)
Obo	0.81378 (16)	0.10404 (9)	0.19008 (19)	0.0169 (4)
Obm	0.31581 (17)	0.35215 (10)	0.2444 (2)	0.0216 (5)
Oco	0.48646 (16)	0.20973 (10)	−0.28124 (17)	0.0160 (4)
Ocm	0.51306 (16)	0.18721 (10)	0.21315 (17)	0.0176 (4)
Odo	0.30162 (15)	0.39225 (9)	0.61585 (17)	0.0156 (4)
Odm	0.69033 (17)	0.36625 (10)	0.43125 (18)	0.0188 (4)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
M2ca	0.0103 (4)	0.0235 (4)	0.0149 (4)	0.0041 (3)	0.0006 (3)	−0.0096 (3)
M2na	0.0103 (4)	0.0235 (4)	0.0149 (4)	0.0041 (3)	0.0006 (3)	−0.0096 (3)
M1ca	0.0088 (5)	0.0442 (9)	0.0122 (5)	−0.0085 (5)	0.0054 (4)	−0.0150 (6)
M1na	0.0088 (5)	0.0442 (9)	0.0122 (5)	−0.0085 (5)	0.0054 (4)	−0.0150 (6)
T1osi	0.0099 (2)	0.0089 (2)	0.0057 (2)	−0.00236 (15)	0.00249 (16)	0.00110 (15)
T1msi	0.0102 (2)	0.0098 (2)	0.0051 (2)	0.00296 (15)	0.00242 (15)	0.00093 (15)
T2osi	0.0097 (2)	0.0063 (2)	0.0082 (2)	0.00022 (15)	0.00252 (16)	0.00049 (15)
T2msi	0.0092 (2)	0.0066 (2)	0.0074 (2)	−0.00035 (15)	0.00248 (16)	0.00129 (15)
T1oal	0.0099 (2)	0.0089 (2)	0.0057 (2)	−0.00236 (15)	0.00249 (16)	0.00110 (15)
T1mal	0.0102 (2)	0.0098 (2)	0.0051 (2)	0.00296 (15)	0.00242 (15)	0.00093 (15)
T2oal	0.0097 (2)	0.0063 (2)	0.0082 (2)	0.00022 (15)	0.00252 (16)	0.00049 (15)
T2mal	0.0092 (2)	0.0066 (2)	0.0074 (2)	−0.00035 (15)	0.00248 (16)	0.00129 (15)
Oa1	0.0272 (7)	0.0209 (6)	0.0104 (5)	0.0026 (5)	0.0106 (5)	0.0040 (4)
Oa2	0.0146 (5)	0.0101 (5)	0.0115 (5)	−0.0006 (4)	0.0044 (4)	0.0023 (4)
Obo	0.0199 (6)	0.0128 (5)	0.0201 (6)	−0.0003 (4)	0.0108 (5)	0.0007 (4)
Obm	0.0184 (6)	0.0189 (6)	0.0296 (7)	0.0000 (5)	0.0133 (5)	−0.0042 (5)
Oco	0.0167 (5)	0.0170 (6)	0.0134 (5)	−0.0037 (4)	0.0058 (4)	0.0028 (4)
Ocm	0.0168 (6)	0.0186 (6)	0.0120 (5)	0.0052 (4)	0.0018 (4)	−0.0025 (4)
Odo	0.0168 (6)	0.0138 (5)	0.0106 (5)	−0.0007 (4)	0.0008 (4)	0.0018 (4)
Odm	0.0170 (6)	0.0166 (6)	0.0143 (5)	0.0021 (4)	−0.0003 (4)	−0.0020 (4)

(Hogarth_Range_annealed)

Crystal data

Ca0.48Na0.52Al1.48Si2.52O8	β = 116.1501 (18)°
Mr = 269.9	γ = 90.385 (3)°
Triclinic, C1	V = 667.45 (3) Å^3
Hall symbol: -C	Z = 4
a = 8.1627 (3) Å	F(000) = 535
b = 12.8630 (2) Å	Mo Kα radiation, λ = 0.71073 Å
c = 7.1003 (2) Å	T = 100 K
α = 93.5393 (13)°

Data collection

Bruker CCD diffractometer	Rint = 0.016
Radiation source: X-ray tube	θmax = 30.5°, θmin = 3.2°
Graphite monochromator	h = −11→11
6308 measured reflections	k = −18→18
2020 independent reflections	l = −9→10
1960 reflections with I > 3σ(I)

Refinement

Refinement on F^2	0 restraints
R[F^2 > 2σ(F^2)] = 0.024	59 constraints
wR(F^2) = 0.108	Weighting scheme based on measured s.u.'s w = 1/(σ^2(I) + 0.0016I^2)
S = 2.36	(Δ/σ)max = 0.011
2020 reflections	Δρmax = 0.55 e Å^−3
127 parameters	Δρmin = −0.60 e Å^−3

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
M2ca	0.27230 (9)	0.02991 (6)	0.09746 (12)	0.0198 (3)	0.33
M2na	0.27230 (9)	0.02991 (6)	0.09746 (12)	0.0198 (3)	0.23
M1ca	0.26694 (14)	−0.01657 (13)	0.1676 (2)	0.0259 (4)	0.15
M1na	0.26694 (14)	−0.01657 (13)	0.1676 (2)	0.0259 (4)	0.29
T1osi	0.49314 (5)	0.33674 (3)	−0.21482 (5)	0.00869 (15)	0.5252
T1msi	0.50295 (5)	0.31584 (3)	0.23055 (5)	0.00881 (15)	0.6659
T2osi	0.68578 (5)	0.10846 (3)	0.31760 (6)	0.00883 (15)	0.6602
T2msi	0.18122 (5)	0.37842 (3)	0.35647 (5)	0.00844 (15)	0.6687
T1oal	0.49314 (5)	0.33674 (3)	−0.21482 (5)	0.00869 (15)	0.4748
T1mal	0.50295 (5)	0.31584 (3)	0.23055 (5)	0.00881 (15)	0.3341
T2oal	0.68578 (5)	0.10846 (3)	0.31760 (6)	0.00883 (15)	0.3398
T2mal	0.18122 (5)	0.37842 (3)	0.35647 (5)	0.00844 (15)	0.3313
Oa1	0.49598 (15)	0.36993 (8)	0.01922 (16)	0.0189 (4)
Oa2	0.58139 (13)	−0.00914 (7)	0.27779 (15)	0.0132 (3)
Obo	0.81461 (14)	0.10405 (8)	0.19035 (17)	0.0175 (4)
Obm	0.31574 (15)	0.35173 (8)	0.2438 (2)	0.0219 (4)
Oco	0.48616 (15)	0.21032 (8)	−0.28177 (16)	0.0161 (3)
Ocm	0.51303 (14)	0.18692 (9)	0.21257 (16)	0.0177 (4)
Odo	0.30201 (13)	0.39185 (8)	0.61603 (16)	0.0163 (3)
Odm	0.69025 (14)	0.36616 (8)	0.43030 (17)	0.0197 (4)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
M2ca	0.0091 (3)	0.0265 (4)	0.0174 (4)	0.0048 (3)	0.0013 (3)	−0.0096 (3)
M2na	0.0091 (3)	0.0265 (4)	0.0174 (4)	0.0048 (3)	0.0013 (3)	−0.0096 (3)
M1ca	0.0072 (5)	0.0540 (8)	0.0147 (5)	−0.0101 (5)	0.0060 (4)	−0.0190 (5)
M1na	0.0072 (5)	0.0540 (8)	0.0147 (5)	−0.0101 (5)	0.0060 (4)	−0.0190 (5)
T1osi	0.0083 (2)	0.0105 (2)	0.0066 (2)	−0.00214 (13)	0.00277 (15)	0.00054 (13)
T1msi	0.0086 (2)	0.0111 (2)	0.0061 (2)	0.00277 (13)	0.00263 (15)	0.00061 (13)
T2osi	0.0079 (2)	0.00789 (19)	0.0094 (2)	0.00003 (13)	0.00276 (15)	0.00026 (13)
T2msi	0.0075 (2)	0.0083 (2)	0.0088 (2)	0.00002 (13)	0.00289 (15)	0.00093 (13)
T1oal	0.0083 (2)	0.0105 (2)	0.0066 (2)	−0.00214 (13)	0.00277 (15)	0.00054 (13)
T1mal	0.0086 (2)	0.0111 (2)	0.0061 (2)	0.00277 (13)	0.00263 (15)	0.00061 (13)
T2oal	0.0079 (2)	0.00789 (19)	0.0094 (2)	0.00003 (13)	0.00276 (15)	0.00026 (13)
T2mal	0.0075 (2)	0.0083 (2)	0.0088 (2)	0.00002 (13)	0.00289 (15)	0.00093 (13)
Oa1	0.0257 (6)	0.0220 (5)	0.0120 (5)	0.0027 (4)	0.0107 (4)	0.0027 (4)
Oa2	0.0129 (5)	0.0120 (4)	0.0134 (5)	−0.0009 (3)	0.0045 (4)	0.0019 (3)
Obo	0.0180 (5)	0.0152 (4)	0.0213 (5)	0.0001 (4)	0.0107 (4)	0.0008 (4)
Obm	0.0169 (5)	0.0217 (5)	0.0297 (6)	0.0000 (4)	0.0135 (5)	−0.0047 (4)
Oco	0.0156 (5)	0.0178 (5)	0.0147 (5)	−0.0032 (3)	0.0065 (4)	0.0019 (4)
Ocm	0.0152 (5)	0.0194 (5)	0.0133 (5)	0.0051 (4)	0.0019 (4)	−0.0018 (4)
Odo	0.0152 (5)	0.0158 (4)	0.0125 (5)	−0.0006 (3)	0.0014 (4)	0.0015 (3)
Odm	0.0156 (5)	0.0189 (5)	0.0162 (5)	0.0016 (4)	0.0000 (4)	−0.0029 (4)

(Mexico_neutron)

Crystal data

Ca0.58Na0.42Al1.58Si2.42O8	γ = 90.3953°
Mr = 271.49	V = 666.92 Å^3
Triclinic, C1	Z = 4
Hall symbol: -C	Neutrons radiation, λ = 0.40-3.49 Å
a = 8.1794 Å	µ = 0.03 mm^−1
b = 12.8392 Å	T = 100 K
c = 7.0978 Å	Cubic, yellow
α = 93.5645°	2 × 2 × 2 × 2 (radius) mm
β = 116.2177°

Data collection

TOPAZ diffractometer	16363 independent reflections
Radiation source: The ORNL Spallation Neutron Scource	15814 reflections with I > 3σ(I)
time–of–flight Laue scans	θmax = 78.4°, θmin = 7.5°
Absorption correction: for a sphere C. W. Dwiggins, Jr., Acta Cryst. A31, 395 (1975).	h = −16→14
Tmin = 0.945, Tmax = 0.960	k = −25→25
16363 measured reflections	l = −14→14

Refinement

Refinement on F^2	0 constraints
R[F^2 > 2σ(F^2)] = 0.058	Weighting scheme based on measured s.u.'s w = 1/(σ^2(I) + 0.0100000007I^2)
wR(F^2) = 0.168	(Δ/σ)max = 0.017
S = 1.38	Δρmax = 1.61 e Å^−3
16363 reflections	Δρmin = −2.43 e Å^−3
158 parameters	Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
0 restraints	Extinction coefficient: 194 (3)

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
M1	0.26560 (14)	−0.01412 (17)	0.1648 (2)	0.0329 (5)	0.395 (4)
M2	0.27142 (9)	0.03147 (6)	0.09413 (11)	0.01167 (18)	0.486 (3)
T1o	0.49366 (4)	0.33746 (2)	−0.21451 (5)	0.00648 (9)	0.933 (3)
T1m	0.50295 (4)	0.31643 (2)	0.23101 (5)	0.00602 (8)	0.923 (3)
T2o	0.68428 (4)	0.10848 (2)	0.31650 (5)	0.00654 (9)	0.954 (3)
T2m	0.18038 (4)	0.37876 (2)	0.35733 (5)	0.00583 (8)	0.940 (3)
Odm	0.69043 (4)	0.36563 (3)	0.43126 (5)	0.01854 (8)
Oa2	0.57892 (3)	−0.008907 (18)	0.27798 (4)	0.00898 (6)
Odo	0.30162 (4)	0.39324 (2)	0.61799 (4)	0.01338 (7)
Oa1	0.49649 (5)	0.37112 (3)	0.01991 (4)	0.01656 (9)
Obm	0.31499 (5)	0.35300 (3)	0.24377 (7)	0.02210 (11)
Obo	0.81229 (4)	0.10280 (2)	0.18842 (5)	0.01521 (9)
Ocm	0.51210 (4)	0.18664 (2)	0.21181 (4)	0.01498 (8)
Oco	0.48594 (4)	0.21076 (2)	−0.28180 (4)	0.01380 (8)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
M1	0.0061 (4)	0.0670 (13)	0.0212 (6)	−0.0084 (4)	0.0063 (3)	−0.0289 (7)
M2	0.0060 (2)	0.0158 (3)	0.0093 (2)	0.00398 (16)	0.00046 (17)	−0.00429 (18)
T1o	0.00615 (12)	0.00816 (12)	0.00451 (11)	−0.00222 (8)	0.00176 (8)	0.00100 (7)
T1m	0.00588 (12)	0.00833 (12)	0.00333 (11)	0.00318 (8)	0.00156 (8)	0.00015 (7)
T2o	0.00567 (12)	0.00564 (11)	0.00699 (11)	0.00078 (7)	0.00165 (8)	−0.00013 (7)
T2m	0.00490 (12)	0.00548 (11)	0.00625 (11)	−0.00009 (7)	0.00156 (8)	0.00143 (7)
Odm	0.01337 (11)	0.01513 (12)	0.01615 (11)	0.00285 (8)	−0.00289 (9)	−0.00316 (8)
Oa2	0.00822 (9)	0.00833 (8)	0.00955 (8)	−0.00021 (6)	0.00303 (7)	0.00176 (6)
Odo	0.01265 (11)	0.01160 (10)	0.01008 (9)	−0.00010 (7)	−0.00031 (7)	0.00145 (7)
Oa1	0.02420 (15)	0.02010 (12)	0.00924 (9)	0.00409 (9)	0.01057 (10)	0.00338 (8)
Obm	0.01559 (13)	0.01561 (12)	0.03781 (19)	−0.00017 (9)	0.01531 (13)	−0.00606 (11)
Obo	0.01561 (12)	0.01072 (10)	0.02134 (12)	−0.00150 (8)	0.01038 (10)	−0.00130 (8)
Ocm	0.01313 (11)	0.01747 (11)	0.00981 (9)	0.00638 (8)	0.00134 (8)	−0.00258 (7)
Oco	0.01142 (11)	0.01613 (11)	0.01310 (10)	−0.00271 (8)	0.00450 (8)	0.00333 (7)

(MXCG)

Crystal data

Ca0.58Na0.42Al1.58Si2.42O8	β = 116.1173 (10)°
Mr = 271.49	γ = 90.4341 (13)°
Triclinic, C1	V = 667.18 (2) Å^3
Hall symbol: -C	Z = 4
a = 8.1603 (1) Å	F(000) = 539
b = 12.8614 (1) Å	Mo Kα radiation, λ = 0.71073 Å
c = 7.0987 (1) Å	T = 100 K
α = 93.5343 (7)°

Data collection

Bruker CCD diffractometer	Rint = 0.061
Radiation source: X-ray tube	θmax = 30.5°, θmin = 3.2°
Graphite monochromator	h = −11→11
6363 measured reflections	k = −18→17
2029 independent reflections	l = −10→10
1864 reflections with I > 3σ(I)

Refinement

Refinement on F^2	0 restraints
R[F^2 > 2σ(F^2)] = 0.025	59 constraints
wR(F^2) = 0.089	Weighting scheme based on measured s.u.'s w = 1/(σ^2(I) + 0.0016I^2)
S = 1.79	(Δ/σ)max = 0.013
2029 reflections	Δρmax = 0.53 e Å^−3
127 parameters	Δρmin = −0.33 e Å^−3

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
M1ca	0.26617 (14)	−0.01538 (13)	0.1672 (2)	0.0325 (5)	0.2505
M1na	0.26617 (14)	−0.01538 (13)	0.1672 (2)	0.0325 (5)	0.2006
M2ca	0.27130 (9)	0.03107 (6)	0.09496 (12)	0.0128 (3)	0.3295
M2na	0.27130 (9)	0.03107 (6)	0.09496 (12)	0.0128 (3)	0.2194
T1osi	0.49379 (5)	0.33729 (3)	−0.21462 (6)	0.00897 (15)	0.4811
T1msi	0.50280 (5)	0.31635 (3)	0.23104 (6)	0.00912 (15)	0.6337
T2osi	0.68442 (5)	0.10854 (3)	0.31666 (6)	0.00911 (15)	0.6627
T2msi	0.18035 (5)	0.37867 (3)	0.35725 (6)	0.00856 (15)	0.6425
T1oal	0.49379 (5)	0.33729 (3)	−0.21462 (6)	0.00897 (15)	0.5189
T1mal	0.50280 (5)	0.31635 (3)	0.23104 (6)	0.00912 (15)	0.3663
T2oal	0.68442 (5)	0.10854 (3)	0.31666 (6)	0.00911 (15)	0.3373
T2mal	0.18035 (5)	0.37867 (3)	0.35725 (6)	0.00856 (15)	0.3574
Oa1	0.49675 (17)	0.37148 (9)	0.02022 (17)	0.0186 (4)
Oa2	0.57880 (14)	−0.00885 (8)	0.27753 (16)	0.0120 (4)
Obo	0.81229 (16)	0.10285 (9)	0.18769 (19)	0.0176 (4)
Obm	0.31503 (16)	0.35278 (10)	0.2437 (2)	0.0233 (5)
Oco	0.48624 (16)	0.21055 (10)	−0.28302 (17)	0.0163 (4)
Ocm	0.51144 (16)	0.18668 (10)	0.21102 (17)	0.0178 (4)
Odo	0.30212 (15)	0.39332 (9)	0.61779 (17)	0.0158 (4)
Odm	0.69068 (16)	0.36592 (10)	0.43186 (19)	0.0200 (4)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
M1ca	0.0096 (5)	0.0646 (10)	0.0218 (6)	−0.0099 (5)	0.0089 (4)	−0.0224 (6)
M1na	0.0096 (5)	0.0646 (10)	0.0218 (6)	−0.0099 (5)	0.0089 (4)	−0.0224 (6)
M2ca	0.0063 (3)	0.0176 (4)	0.0121 (3)	0.0036 (3)	0.0026 (3)	−0.0044 (3)
M2na	0.0063 (3)	0.0176 (4)	0.0121 (3)	0.0036 (3)	0.0026 (3)	−0.0044 (3)
T1osi	0.0078 (2)	0.0112 (2)	0.0084 (2)	−0.00271 (15)	0.00395 (16)	0.00181 (15)
T1msi	0.0082 (2)	0.0119 (2)	0.0077 (2)	0.00293 (15)	0.00389 (16)	0.00081 (15)
T2osi	0.0078 (2)	0.0085 (2)	0.0111 (2)	0.00056 (14)	0.00425 (16)	0.00078 (15)
T2msi	0.0072 (2)	0.0090 (2)	0.0098 (2)	−0.00047 (14)	0.00386 (16)	0.00217 (15)
T1oal	0.0078 (2)	0.0112 (2)	0.0084 (2)	−0.00271 (15)	0.00395 (16)	0.00181 (15)
T1mal	0.0082 (2)	0.0119 (2)	0.0077 (2)	0.00293 (15)	0.00389 (16)	0.00081 (15)
T2oal	0.0078 (2)	0.0085 (2)	0.0111 (2)	0.00056 (14)	0.00425 (16)	0.00078 (15)
T2mal	0.0072 (2)	0.0090 (2)	0.0098 (2)	−0.00047 (14)	0.00386 (16)	0.00217 (15)
Oa1	0.0255 (6)	0.0238 (6)	0.0105 (5)	0.0025 (5)	0.0114 (5)	0.0032 (4)
Oa2	0.0113 (5)	0.0120 (5)	0.0129 (5)	−0.0008 (4)	0.0053 (4)	0.0025 (4)
Obo	0.0181 (6)	0.0143 (5)	0.0235 (6)	−0.0012 (4)	0.0122 (5)	0.0000 (5)
Obm	0.0172 (6)	0.0199 (6)	0.0355 (7)	−0.0004 (5)	0.0148 (5)	−0.0039 (5)
Oco	0.0138 (5)	0.0196 (6)	0.0157 (5)	−0.0038 (4)	0.0065 (4)	0.0036 (4)
Ocm	0.0146 (5)	0.0209 (6)	0.0138 (5)	0.0056 (4)	0.0030 (4)	−0.0025 (4)
Odo	0.0146 (5)	0.0154 (5)	0.0129 (5)	−0.0013 (4)	0.0018 (4)	0.0012 (4)
Odm	0.0152 (6)	0.0189 (6)	0.0179 (6)	0.0022 (4)	0.0003 (5)	−0.0023 (5)

(MXCG_annealed)

Crystal data

Ca0.58Na0.42Al1.58Si2.42O8	β = 116.102 (1)°
Mr = 271.49	γ = 90.4797 (13)°
Triclinic, C1	V = 667.35 (2) Å^3
Hall symbol: -C	Z = 4
a = 8.1615 (1) Å	F(000) = 539
b = 12.8617 (1) Å	Mo Kα radiation, λ = 0.71073 Å
c = 7.0987 (1) Å	T = 100 K
α = 93.5469 (7)°

Data collection

Bruker CCD diffractometer	Rint = 0.048
Radiation source: X-ray tube	θmax = 30.5°, θmin = 3.2°
Graphite monochromator	h = −10→11
6347 measured reflections	k = −18→18
2025 independent reflections	l = −10→8
1915 reflections with I > 3σ(I)

Refinement

Refinement on F^2	0 restraints
R[F^2 > 2σ(F^2)] = 0.023	59 constraints
wR(F^2) = 0.092	Weighting scheme based on measured s.u.'s w = 1/(σ^2(I) + 0.0016I^2)
S = 2.00	(Δ/σ)max = 0.018
2025 reflections	Δρmax = 0.54 e Å^−3
127 parameters	Δρmin = −0.36 e Å^−3

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
M1ca	0.26608 (13)	−0.01528 (13)	0.16679 (19)	0.0340 (4)	0.2505
M1na	0.26608 (13)	−0.01528 (13)	0.16679 (19)	0.0340 (4)	0.2006
M2ca	0.27196 (9)	0.03145 (5)	0.09436 (11)	0.0133 (2)	0.3295
M2na	0.27196 (9)	0.03145 (5)	0.09436 (11)	0.0133 (2)	0.2194
T1osi	0.49353 (5)	0.33729 (3)	−0.21489 (6)	0.00817 (14)	0.4911
T1msi	0.50266 (5)	0.31601 (3)	0.23086 (5)	0.00843 (14)	0.6394
T2osi	0.68467 (5)	0.10847 (3)	0.31688 (6)	0.00850 (14)	0.6463
T2msi	0.18045 (5)	0.37850 (3)	0.35721 (5)	0.00789 (14)	0.6433
T1oal	0.49353 (5)	0.33729 (3)	−0.21489 (6)	0.00817 (14)	0.5089
T1mal	0.50266 (5)	0.31601 (3)	0.23086 (5)	0.00843 (14)	0.3606
T2oal	0.68467 (5)	0.10847 (3)	0.31688 (6)	0.00850 (14)	0.3537
T2mal	0.18045 (5)	0.37850 (3)	0.35721 (5)	0.00789 (14)	0.3567
Oa1	0.49596 (15)	0.37099 (8)	0.01964 (15)	0.0186 (4)
Oa2	0.57912 (13)	−0.00907 (7)	0.27771 (14)	0.0119 (3)
Obo	0.81275 (15)	0.10283 (8)	0.18797 (17)	0.0174 (4)
Obm	0.31501 (15)	0.35256 (8)	0.24351 (19)	0.0222 (4)
Oco	0.48613 (14)	0.21077 (8)	−0.28342 (15)	0.0157 (3)
Ocm	0.51172 (14)	0.18652 (8)	0.21147 (16)	0.0170 (4)
Odo	0.30217 (14)	0.39311 (8)	0.61762 (15)	0.0156 (3)
Odm	0.69012 (15)	0.36582 (8)	0.43088 (17)	0.0201 (4)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
M1ca	0.0101 (4)	0.0679 (9)	0.0209 (5)	−0.0104 (5)	0.0077 (4)	−0.0249 (5)
M1na	0.0101 (4)	0.0679 (9)	0.0209 (5)	−0.0104 (5)	0.0077 (4)	−0.0249 (5)
M2ca	0.0070 (3)	0.0177 (3)	0.0110 (3)	0.0045 (2)	0.0010 (2)	−0.0058 (2)
M2na	0.0070 (3)	0.0177 (3)	0.0110 (3)	0.0045 (2)	0.0010 (2)	−0.0058 (2)
T1osi	0.00828 (19)	0.00929 (19)	0.00614 (19)	−0.00196 (13)	0.00247 (14)	0.00078 (13)
T1msi	0.00858 (19)	0.01027 (19)	0.00545 (19)	0.00339 (13)	0.00218 (14)	0.00033 (13)
T2osi	0.0080 (2)	0.00707 (18)	0.0091 (2)	0.00092 (12)	0.00251 (15)	0.00034 (13)
T2msi	0.00749 (19)	0.00701 (18)	0.0081 (2)	0.00035 (12)	0.00234 (15)	0.00135 (13)
T1oal	0.00828 (19)	0.00929 (19)	0.00614 (19)	−0.00196 (13)	0.00247 (14)	0.00078 (13)
T1mal	0.00858 (19)	0.01027 (19)	0.00545 (19)	0.00339 (13)	0.00218 (14)	0.00033 (13)
T2oal	0.0080 (2)	0.00707 (18)	0.0091 (2)	0.00092 (12)	0.00251 (15)	0.00034 (13)
T2mal	0.00749 (19)	0.00701 (18)	0.0081 (2)	0.00035 (12)	0.00234 (15)	0.00135 (13)
Oa1	0.0267 (6)	0.0216 (5)	0.0102 (5)	0.0034 (4)	0.0105 (4)	0.0026 (4)
Oa2	0.0114 (5)	0.0112 (4)	0.0115 (5)	−0.0001 (3)	0.0034 (4)	0.0019 (3)
Obo	0.0192 (5)	0.0132 (4)	0.0217 (5)	−0.0008 (4)	0.0111 (4)	−0.0007 (4)
Obm	0.0179 (5)	0.0192 (5)	0.0319 (6)	0.0003 (4)	0.0141 (5)	−0.0046 (4)
Oco	0.0152 (5)	0.0174 (5)	0.0138 (5)	−0.0029 (4)	0.0056 (4)	0.0021 (4)
Ocm	0.0148 (5)	0.0185 (5)	0.0121 (5)	0.0060 (4)	0.0013 (4)	−0.0022 (3)
Odo	0.0151 (5)	0.0142 (4)	0.0113 (5)	0.0002 (3)	0.0001 (4)	0.0011 (3)
Odm	0.0163 (5)	0.0183 (5)	0.0159 (5)	0.0026 (4)	−0.0012 (4)	−0.0032 (4)

(96GM1)

Crystal data

Ca0.61Na0.39Al1.61Si2.39O8	β = 116.1301 (9)°
Mr = 271.97	γ = 90.4248 (13)°
Triclinic, C1	V = 667.49 (1) Å^3
Hall symbol: -C	Z = 4
a = 8.1625 (1) Å	F(000) = 540
b = 12.8629 (1) Å	Mo Kα radiation, λ = 0.71073 Å
c = 7.0998 (1) Å	T = 100 K
α = 93.5170 (6)°

Data collection

Bruker CCD diffractometer	Rint = 0.076
Radiation source: X-ray tube	θmax = 30.5°, θmin = 3.2°
Graphite monochromator	h = −11→11
6005 measured reflections	k = −18→18
1988 independent reflections	l = −10→10
1943 reflections with I > 3σ(I)

Refinement

Refinement on F^2	0 restraints
R[F^2 > 2σ(F^2)] = 0.028	59 constraints
wR(F^2) = 0.117	Weighting scheme based on measured s.u.'s w = 1/(σ^2(I) + 0.0016I^2)
S = 2.76	(Δ/σ)max = 0.015
1988 reflections	Δρmax = 0.44 e Å^−3
127 parameters	Δρmin = −0.41 e Å^−3

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
M1ca	0.26590 (12)	−0.01512 (13)	0.16639 (18)	0.0345 (4)	0.3
M1na	0.26590 (12)	−0.01512 (13)	0.16639 (18)	0.0345 (4)	0.14
M2ca	0.27138 (8)	0.03102 (6)	0.09501 (11)	0.0124 (2)	0.31
M2na	0.27138 (8)	0.03102 (6)	0.09501 (11)	0.0124 (2)	0.25
T1osi	0.49365 (5)	0.33709 (3)	−0.21475 (5)	0.00791 (16)	0.4647
T1msi	0.50274 (5)	0.31627 (3)	0.23095 (5)	0.00831 (16)	0.6356
T2osi	0.68461 (4)	0.10862 (3)	0.31665 (5)	0.00823 (16)	0.651
T2msi	0.18058 (4)	0.37863 (3)	0.35711 (5)	0.00779 (16)	0.6386
T1oal	0.49365 (5)	0.33709 (3)	−0.21475 (5)	0.00791 (16)	0.5353
T1mal	0.50274 (5)	0.31627 (3)	0.23095 (5)	0.00831 (16)	0.3643
T2oal	0.68461 (4)	0.10862 (3)	0.31665 (5)	0.00823 (16)	0.349
T2mal	0.18058 (4)	0.37863 (3)	0.35711 (5)	0.00779 (16)	0.3614
Oa1	0.49641 (15)	0.37115 (8)	0.02006 (16)	0.0187 (4)
Oa2	0.57921 (12)	−0.00885 (7)	0.27776 (14)	0.0114 (3)
Obo	0.81249 (14)	0.10323 (8)	0.18823 (17)	0.0172 (4)
Obm	0.31564 (15)	0.35280 (9)	0.2444 (2)	0.0229 (4)
Oco	0.48641 (14)	0.21048 (9)	−0.28216 (16)	0.0158 (3)
Ocm	0.51203 (13)	0.18689 (9)	0.21171 (16)	0.0171 (4)
Odo	0.30185 (13)	0.39310 (8)	0.61741 (15)	0.0154 (3)
Odm	0.69022 (14)	0.36579 (9)	0.43125 (17)	0.0197 (4)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
M1ca	0.0099 (4)	0.0695 (9)	0.0216 (5)	−0.0101 (4)	0.0082 (3)	−0.0243 (5)
M1na	0.0099 (4)	0.0695 (9)	0.0216 (5)	−0.0101 (4)	0.0082 (3)	−0.0243 (5)
M2ca	0.0058 (3)	0.0184 (3)	0.0099 (3)	0.0031 (2)	0.0015 (2)	−0.0045 (3)
M2na	0.0058 (3)	0.0184 (3)	0.0099 (3)	0.0031 (2)	0.0015 (2)	−0.0045 (3)
T1osi	0.0069 (2)	0.0113 (2)	0.0057 (2)	−0.00305 (14)	0.00286 (15)	0.00177 (14)
T1msi	0.0076 (2)	0.0123 (2)	0.0050 (2)	0.00246 (14)	0.00265 (15)	0.00092 (14)
T2osi	0.0070 (2)	0.0088 (2)	0.0085 (2)	−0.00005 (14)	0.00307 (15)	0.00086 (14)
T2msi	0.0066 (2)	0.0091 (2)	0.0076 (2)	−0.00087 (14)	0.00287 (15)	0.00197 (14)
T1oal	0.0069 (2)	0.0113 (2)	0.0057 (2)	−0.00305 (14)	0.00286 (15)	0.00177 (14)
T1mal	0.0076 (2)	0.0123 (2)	0.0050 (2)	0.00246 (14)	0.00265 (15)	0.00092 (14)
T2oal	0.0070 (2)	0.0088 (2)	0.0085 (2)	−0.00005 (14)	0.00307 (15)	0.00086 (14)
T2mal	0.0066 (2)	0.0091 (2)	0.0076 (2)	−0.00087 (14)	0.00287 (15)	0.00197 (14)
Oa1	0.0254 (6)	0.0235 (6)	0.0112 (5)	0.0025 (4)	0.0113 (4)	0.0039 (4)
Oa2	0.0107 (4)	0.0124 (5)	0.0112 (5)	−0.0014 (3)	0.0047 (3)	0.0023 (3)
Obo	0.0178 (5)	0.0150 (5)	0.0217 (5)	−0.0016 (4)	0.0115 (4)	0.0000 (4)
Obm	0.0170 (5)	0.0204 (6)	0.0347 (6)	−0.0003 (4)	0.0153 (5)	−0.0041 (4)
Oco	0.0136 (4)	0.0200 (5)	0.0139 (5)	−0.0037 (4)	0.0060 (4)	0.0041 (4)
Ocm	0.0140 (5)	0.0213 (5)	0.0114 (5)	0.0056 (4)	0.0019 (4)	−0.0025 (4)
Odo	0.0143 (5)	0.0162 (5)	0.0109 (5)	−0.0016 (3)	0.0010 (3)	0.0019 (3)
Odm	0.0157 (5)	0.0192 (5)	0.0161 (5)	0.0023 (4)	0.0000 (4)	−0.0017 (4)

(96GM1_annealed)

Crystal data

Ca0.61Na0.39Al1.61Si2.39O8	β = 116.0835 (11)°
Mr = 271.97	γ = 90.4555 (14)°
Triclinic, C1	V = 667.85 (2) Å^3
Hall symbol: -C	Z = 4
a = 8.1651 (2) Å	F(000) = 540
b = 12.8649 (1) Å	Mo Kα radiation, λ = 0.71073 Å
c = 7.0978 (1) Å	T = 100 K
α = 93.5430 (7)°

Data collection

Bruker CCD diffractometer	Rint = 0.054
Radiation source: X-ray tube	θmax = 30.5°, θmin = 3.2°
Graphite monochromator	h = −11→11
6293 measured reflections	k = −18→18
2026 independent reflections	l = −10→10
1931 reflections with I > 3σ(I)

Refinement

Refinement on F^2	0 restraints
R[F^2 > 2σ(F^2)] = 0.024	58 constraints
wR(F^2) = 0.094	Weighting scheme based on measured s.u.'s w = 1/(σ^2(I) + 0.0016I^2)
S = 2.06	(Δ/σ)max = 0.045
2026 reflections	Δρmax = 0.49 e Å^−3
127 parameters	Δρmin = −0.34 e Å^−3

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
M1ca	0.26638 (12)	−0.01495 (12)	0.16677 (18)	0.0363 (4)	0.3
M1na	0.26638 (12)	−0.01495 (12)	0.16677 (18)	0.0363 (4)	0.1405
M2ca	0.27205 (8)	0.03153 (6)	0.09424 (11)	0.0124 (2)	0.31
M2na	0.27205 (8)	0.03153 (6)	0.09424 (11)	0.0124 (2)	0.2495
T1osi	0.49355 (5)	0.33734 (3)	−0.21491 (5)	0.00801 (14)	0.4647
T1msi	0.50257 (5)	0.31603 (3)	0.23078 (5)	0.00839 (14)	0.6356
T2osi	0.68464 (5)	0.10852 (3)	0.31696 (5)	0.00847 (14)	0.651
T2msi	0.18045 (5)	0.37849 (3)	0.35723 (5)	0.00787 (14)	0.6386
T1oal	0.49355 (5)	0.33734 (3)	−0.21491 (5)	0.00801 (14)	0.5353
T1mal	0.50257 (5)	0.31603 (3)	0.23078 (5)	0.00839 (14)	0.3643
T2oal	0.68464 (5)	0.10852 (3)	0.31696 (5)	0.00847 (14)	0.349
T2mal	0.18045 (5)	0.37849 (3)	0.35723 (5)	0.00787 (14)	0.3614
Oa1	0.49612 (15)	0.37112 (8)	0.01973 (15)	0.0184 (4)
Oa2	0.57905 (12)	−0.00907 (7)	0.27782 (14)	0.0120 (3)
Obo	0.81289 (14)	0.10287 (8)	0.18801 (17)	0.0176 (4)
Obm	0.31535 (14)	0.35260 (8)	0.24383 (19)	0.0225 (4)
Oco	0.48626 (14)	0.21093 (9)	−0.28306 (15)	0.0158 (3)
Ocm	0.51163 (13)	0.18655 (9)	0.21124 (15)	0.0169 (4)
Odo	0.30192 (13)	0.39309 (8)	0.61759 (15)	0.0157 (3)
Odm	0.69032 (14)	0.36582 (9)	0.43118 (17)	0.0206 (4)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
M1ca	0.0120 (4)	0.0709 (9)	0.0232 (5)	−0.0109 (5)	0.0092 (4)	−0.0276 (6)
M1na	0.0120 (4)	0.0709 (9)	0.0232 (5)	−0.0109 (5)	0.0092 (4)	−0.0276 (6)
M2ca	0.0070 (3)	0.0165 (3)	0.0102 (3)	0.0040 (2)	0.0015 (2)	−0.0068 (2)
M2na	0.0070 (3)	0.0165 (3)	0.0102 (3)	0.0040 (2)	0.0015 (2)	−0.0068 (2)
T1osi	0.00826 (18)	0.0091 (2)	0.00622 (19)	−0.00235 (13)	0.00292 (14)	−0.00067 (13)
T1msi	0.00872 (18)	0.0101 (2)	0.00556 (19)	0.00283 (13)	0.00265 (14)	−0.00132 (13)
T2osi	0.00817 (19)	0.00698 (18)	0.0092 (2)	0.00049 (13)	0.00308 (14)	−0.00123 (13)
T2msi	0.00765 (19)	0.00691 (19)	0.0083 (2)	−0.00015 (13)	0.00291 (14)	−0.00023 (13)
T1oal	0.00826 (18)	0.0091 (2)	0.00622 (19)	−0.00235 (13)	0.00292 (14)	−0.00067 (13)
T1mal	0.00872 (18)	0.0101 (2)	0.00556 (19)	0.00283 (13)	0.00265 (14)	−0.00132 (13)
T2oal	0.00817 (19)	0.00698 (18)	0.0092 (2)	0.00049 (13)	0.00308 (14)	−0.00123 (13)
T2mal	0.00765 (19)	0.00691 (19)	0.0083 (2)	−0.00015 (13)	0.00291 (14)	−0.00023 (13)
Oa1	0.0264 (6)	0.0215 (5)	0.0102 (5)	0.0028 (4)	0.0106 (4)	0.0013 (4)
Oa2	0.0116 (4)	0.0111 (4)	0.0122 (4)	−0.0005 (3)	0.0044 (4)	0.0001 (3)
Obo	0.0193 (5)	0.0128 (5)	0.0228 (5)	−0.0012 (4)	0.0118 (4)	−0.0022 (4)
Obm	0.0178 (5)	0.0192 (5)	0.0330 (6)	−0.0003 (4)	0.0145 (5)	−0.0063 (4)
Oco	0.0156 (4)	0.0173 (5)	0.0140 (5)	−0.0030 (4)	0.0062 (4)	0.0013 (4)
Ocm	0.0156 (5)	0.0187 (5)	0.0117 (5)	0.0058 (4)	0.0022 (4)	−0.0036 (4)
Odo	0.0151 (5)	0.0143 (5)	0.0120 (5)	−0.0005 (3)	0.0010 (4)	−0.0004 (3)
Odm	0.0163 (5)	0.0183 (5)	0.0176 (5)	0.0023 (4)	−0.0006 (4)	−0.0048 (4)

(Lake_CO)

Crystal data

Ca0.64Na0.36Al1.64Si2.36O8	β = 116.1069 (5)°
Mr = 272.45	γ = 90.5072 (13)°
Triclinic, C1	V = 667.33 (1) Å^3
Hall symbol: -C	Z = 4
a = 8.1612 (1) Å	F(000) = 543
b = 12.8651 (1) Å	Mo Kα radiation, λ = 0.71073 Å
c = 7.0971 (1) Å	T = 100 K
α = 93.5263 (5)°

Data collection

Bruker CCD diffractometer	Rint = 0.067
Radiation source: X-ray tube	θmax = 30.5°, θmin = 3.2°
Graphite monochromator	h = −11→11
14567 measured reflections	k = −18→18
2038 independent reflections	l = −10→10
1948 reflections with I > 3σ(I)

Refinement

Refinement on F^2	0 restraints
R[F^2 > 2σ(F^2)] = 0.026	59 constraints
wR(F^2) = 0.111	Weighting scheme based on measured s.u.'s w = 1/(σ^2(I) + 0.0016I^2)
S = 2.50	(Δ/σ)max = 0.009
2038 reflections	Δρmax = 0.59 e Å^−3
127 parameters	Δρmin = −0.64 e Å^−3

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
M1ca	0.26597 (13)	−0.01398 (13)	0.1670 (2)	0.0413 (5)	0.3105
M1na	0.26597 (13)	−0.01398 (13)	0.1670 (2)	0.0413 (5)	0.2006
M2ca	0.27136 (9)	0.03212 (6)	0.09274 (11)	0.0102 (2)	0.3295
M2na	0.27136 (9)	0.03212 (6)	0.09274 (11)	0.0102 (2)	0.2194
T1osi	0.49388 (5)	0.33763 (3)	−0.21470 (6)	0.00850 (16)	0.4794
T1msi	0.50273 (5)	0.31635 (3)	0.23099 (6)	0.00871 (16)	0.6283
T2osi	0.68385 (5)	0.10846 (3)	0.31611 (6)	0.00883 (16)	0.6413
T2msi	0.18011 (5)	0.37862 (3)	0.35747 (6)	0.00844 (16)	0.6109
T1oal	0.49388 (5)	0.33763 (3)	−0.21470 (6)	0.00850 (16)	0.5206
T1mal	0.50273 (5)	0.31635 (3)	0.23099 (6)	0.00871 (16)	0.3717
T2oal	0.68385 (5)	0.10846 (3)	0.31611 (6)	0.00883 (16)	0.3587
T2mal	0.18011 (5)	0.37862 (3)	0.35747 (6)	0.00844 (16)	0.3891
Oa1	0.49700 (16)	0.37193 (9)	0.02065 (16)	0.0183 (4)
Oa2	0.57766 (13)	−0.00889 (8)	0.27741 (15)	0.0110 (4)
Obo	0.81162 (16)	0.10225 (9)	0.18692 (19)	0.0177 (4)
Obm	0.31508 (17)	0.35302 (9)	0.2437 (2)	0.0240 (5)
Oco	0.48643 (16)	0.21125 (10)	−0.28284 (17)	0.0161 (4)
Ocm	0.51099 (15)	0.18667 (10)	0.21002 (17)	0.0172 (4)
Odo	0.30209 (15)	0.39386 (9)	0.61874 (17)	0.0157 (4)
Odm	0.69040 (16)	0.36551 (9)	0.43194 (19)	0.0207 (4)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
M1ca	0.0135 (4)	0.0791 (10)	0.0280 (6)	−0.0100 (5)	0.0106 (4)	−0.0298 (6)
M1na	0.0135 (4)	0.0791 (10)	0.0280 (6)	−0.0100 (5)	0.0106 (4)	−0.0298 (6)
M2ca	0.0067 (3)	0.0152 (3)	0.0074 (3)	0.0028 (2)	0.0024 (2)	−0.0033 (2)
M2na	0.0067 (3)	0.0152 (3)	0.0074 (3)	0.0028 (2)	0.0024 (2)	−0.0033 (2)
T1osi	0.0075 (2)	0.0121 (2)	0.0059 (2)	−0.00301 (15)	0.00310 (16)	0.00077 (15)
T1msi	0.0082 (2)	0.0126 (2)	0.0050 (2)	0.00241 (15)	0.00278 (16)	−0.00070 (15)
T2osi	0.0079 (2)	0.0095 (2)	0.0086 (2)	0.00028 (14)	0.00339 (16)	−0.00058 (15)
T2msi	0.0072 (2)	0.0099 (2)	0.0078 (2)	−0.00092 (15)	0.00292 (16)	0.00123 (15)
T1oal	0.0075 (2)	0.0121 (2)	0.0059 (2)	−0.00301 (15)	0.00310 (16)	0.00077 (15)
T1mal	0.0082 (2)	0.0126 (2)	0.0050 (2)	0.00241 (15)	0.00278 (16)	−0.00070 (15)
T2oal	0.0079 (2)	0.0095 (2)	0.0086 (2)	0.00028 (14)	0.00339 (16)	−0.00058 (15)
T2mal	0.0072 (2)	0.0099 (2)	0.0078 (2)	−0.00092 (15)	0.00292 (16)	0.00123 (15)
Oa1	0.0250 (6)	0.0238 (6)	0.0093 (5)	0.0025 (5)	0.0105 (5)	0.0018 (4)
Oa2	0.0100 (5)	0.0127 (5)	0.0100 (5)	−0.0008 (4)	0.0042 (4)	0.0015 (4)
Obo	0.0181 (5)	0.0143 (5)	0.0217 (6)	−0.0023 (4)	0.0103 (5)	−0.0022 (4)
Obm	0.0170 (6)	0.0200 (6)	0.0370 (7)	−0.0008 (5)	0.0145 (5)	−0.0056 (5)
Oco	0.0136 (5)	0.0208 (5)	0.0136 (5)	−0.0038 (4)	0.0054 (4)	0.0033 (4)
Ocm	0.0141 (5)	0.0219 (6)	0.0110 (5)	0.0055 (4)	0.0017 (4)	−0.0038 (4)
Odo	0.0148 (5)	0.0163 (5)	0.0102 (5)	−0.0011 (4)	0.0003 (4)	0.0003 (4)
Odm	0.0163 (6)	0.0199 (6)	0.0165 (6)	0.0024 (4)	−0.0007 (4)	−0.0035 (4)

(Lake_CO_annealed)

Crystal data

Ca0.64Na0.36Al1.64Si2.36O8	β = 116.073 (3)°
Mr = 272.45	γ = 90.534 (5)°
Triclinic, C1	V = 667.58 (7) Å^3
Hall symbol: -C	Z = 4
a = 8.1628 (6) Å	F(000) = 540
b = 12.8610 (4) Å	Mo Kα radiation, λ = 0.71073 Å
c = 7.0992 (4) Å	T = 100 K
α = 93.570 (2)°

Data collection

Bruker CCD diffractometer	Rint = 0.022
Radiation source: X-ray tube	θmax = 30.7°, θmin = 3.2°
Graphite monochromator	h = −10→11
6451 measured reflections	k = −18→18
2036 independent reflections	l = −10→9
1947 reflections with I > 3σ(I)

Refinement

Refinement on F^2	0 restraints
R[F^2 > 2σ(F^2)] = 0.022	59 constraints
wR(F^2) = 0.095	Weighting scheme based on measured s.u.'s w = 1/(σ^2(I) + 0.0016I^2)
S = 2.03	(Δ/σ)max = 0.017
2036 reflections	Δρmax = 0.51 e Å^−3
130 parameters	Δρmin = −0.33 e Å^−3

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
M2ca	0.27187 (8)	0.03202 (5)	0.09329 (12)	0.0080 (5)	0.17 (3)
M2na	0.27187 (8)	0.03202 (5)	0.09329 (12)	0.0080 (5)	0.49 (4)
M1ca	0.26578 (12)	−0.01474 (15)	0.1670 (2)	0.0401 (7)	0.45 (3)
T1osi	0.49373 (5)	0.33765 (3)	−0.21485 (5)	0.00834 (14)	0.4794
T1msi	0.50249 (5)	0.31606 (3)	0.23096 (5)	0.00866 (14)	0.6283
T2osi	0.68411 (4)	0.10845 (2)	0.31649 (5)	0.00887 (14)	0.6413
T2msi	0.18007 (4)	0.37853 (2)	0.35753 (5)	0.00813 (14)	0.6109
T1oal	0.49373 (5)	0.33765 (3)	−0.21485 (5)	0.00834 (14)	0.5206
T1mal	0.50249 (5)	0.31606 (3)	0.23096 (5)	0.00866 (14)	0.3717
T2oal	0.68411 (4)	0.10845 (2)	0.31649 (5)	0.00887 (14)	0.3587
T2mal	0.18007 (4)	0.37853 (2)	0.35753 (5)	0.00813 (14)	0.3891
Oa1	0.49606 (14)	0.37151 (8)	0.01982 (14)	0.0186 (4)
Oa2	0.57786 (12)	−0.00914 (6)	0.27757 (14)	0.0116 (3)
Obo	0.81217 (14)	0.10219 (7)	0.18708 (16)	0.0178 (4)
Obm	0.31483 (14)	0.35281 (8)	0.24361 (19)	0.0232 (4)
Oco	0.48635 (13)	0.21118 (8)	−0.28365 (15)	0.0160 (3)
Ocm	0.51070 (13)	0.18644 (8)	0.21031 (15)	0.0174 (3)
Odo	0.30194 (13)	0.39351 (7)	0.61837 (15)	0.0158 (3)
Odm	0.69046 (14)	0.36564 (8)	0.43141 (17)	0.0211 (4)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
M2ca	0.0018 (7)	0.0129 (7)	0.0061 (7)	0.0038 (2)	−0.0005 (4)	−0.0048 (2)
M2na	0.0018 (7)	0.0129 (7)	0.0061 (7)	0.0038 (2)	−0.0005 (4)	−0.0048 (2)
M1ca	0.0144 (8)	0.0762 (12)	0.0269 (8)	−0.0103 (4)	0.0105 (5)	−0.0255 (7)
T1osi	0.00726 (19)	0.01041 (19)	0.00681 (19)	−0.00199 (12)	0.00260 (14)	0.00121 (12)
T1msi	0.00773 (19)	0.01147 (19)	0.00608 (19)	0.00324 (13)	0.00238 (14)	0.00035 (12)
T2osi	0.00723 (19)	0.00831 (17)	0.0100 (2)	0.00096 (12)	0.00278 (14)	0.00050 (12)
T2msi	0.00661 (19)	0.00826 (18)	0.00871 (19)	0.00011 (12)	0.00251 (14)	0.00160 (12)
T1oal	0.00726 (19)	0.01041 (19)	0.00681 (19)	−0.00199 (12)	0.00260 (14)	0.00121 (12)
T1mal	0.00773 (19)	0.01147 (19)	0.00608 (19)	0.00324 (13)	0.00238 (14)	0.00035 (12)
T2oal	0.00723 (19)	0.00831 (17)	0.0100 (2)	0.00096 (12)	0.00278 (14)	0.00050 (12)
T2mal	0.00661 (19)	0.00826 (18)	0.00871 (19)	0.00011 (12)	0.00251 (14)	0.00160 (12)
Oa1	0.0261 (6)	0.0220 (5)	0.0107 (5)	0.0038 (4)	0.0106 (4)	0.0028 (3)
Oa2	0.0095 (4)	0.0118 (4)	0.0122 (4)	−0.0001 (3)	0.0035 (3)	0.0023 (3)
Obo	0.0182 (5)	0.0139 (4)	0.0230 (5)	−0.0011 (3)	0.0110 (4)	−0.0011 (4)
Obm	0.0174 (5)	0.0196 (5)	0.0352 (6)	0.0003 (4)	0.0148 (5)	−0.0044 (4)
Oco	0.0142 (4)	0.0189 (4)	0.0142 (5)	−0.0031 (3)	0.0055 (4)	0.0030 (3)
Ocm	0.0144 (5)	0.0202 (5)	0.0124 (5)	0.0061 (3)	0.0016 (4)	−0.0024 (3)
Odo	0.0141 (5)	0.0152 (4)	0.0123 (5)	−0.0001 (3)	0.0004 (3)	0.0012 (3)
Odm	0.0158 (5)	0.0195 (5)	0.0184 (5)	0.0031 (4)	−0.0009 (4)	−0.0029 (4)

(MXCG_e2)

Crystal data

Ca0.58Na0.42Al1.58Si2.42O8	β = 116.1177 (10)°
Mr = 271.49	γ = 90.4332 (13)°
Triclinic, X1(αβγ)0†	V = 1334.36 (3) Å^3
q = 0.041590a* + 0.069090b* + -0.158180c*	Z = 8
a = 8.1603 (1) Å	F(000) = 1077
b = 12.8612 (1) Å	Mo Kα radiation, λ = 0.71073 Å
c = 14.1976 (2) Å	T = 100 K
α = 93.5340 (7)°

† 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

Bruker CCD diffractometer	Rint = 0.064
Radiation source: X-ray tube	θmax = 30.6°, θmin = 2.0°
Graphite monochromator	h = −11→11
19266 measured reflections	k = −18→17
6101 independent reflections	l = −20→20
2362 reflections with I > 3σ(I)

Refinement

Refinement on F^2	0 restraints
R[F^2 > 2σ(F^2)] = 0.030	151 constraints
wR(F^2) = 0.105	Weighting scheme based on measured s.u.'s w = 1/(σ^2(I) + 0.0016I^2)
S = 1.24	(Δ/σ)max = 0.041
6101 reflections	Δρmax = 0.87 e Å^−3
384 parameters	Δρmin = −0.69 e Å^−3

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
M1na	0.26625 (12)	−0.0133 (3)	0.08229 (18)	0.0339 (6)	0.42
M1ca	0.26625 (12)	−0.0133 (3)	0.08229 (18)	0.0339 (6)	0.141 (3)
M2ca	0.27164 (9)	0.03137 (6)	0.04703 (7)	0.0143 (2)	0.439 (3)
T1osi	0.49383 (4)	0.33725 (2)	−0.10731 (2)	0.00861 (11)	0.4859
T1msi	0.50280 (4)	0.31637 (2)	0.11554 (2)	0.00883 (11)	0.6313
T2osi	0.68445 (4)	0.10854 (2)	0.15831 (2)	0.00885 (11)	0.6623
T2msi	0.18035 (4)	0.37865 (2)	0.17859 (2)	0.00829 (11)	0.6406
T1oal	0.49383 (4)	0.33725 (2)	−0.10731 (2)	0.00861 (11)	0.5141
T1mal	0.50280 (4)	0.31637 (2)	0.11554 (2)	0.00883 (11)	0.3687
T2oal	0.68445 (4)	0.10854 (2)	0.15831 (2)	0.00885 (11)	0.3377
T2mal	0.18035 (4)	0.37865 (2)	0.17859 (2)	0.00829 (11)	0.3594
O1	0.69068 (12)	0.36587 (7)	0.21596 (7)	0.0198 (3)
O2	0.57859 (10)	−0.00886 (6)	0.13871 (6)	0.0118 (3)
O3	0.30211 (11)	0.39333 (6)	0.30894 (6)	0.0154 (3)
O4	0.49693 (12)	0.37153 (7)	0.01011 (6)	0.0180 (3)
O5	0.31500 (12)	0.35284 (7)	0.12191 (8)	0.0232 (4)
O6	0.81234 (11)	0.10294 (7)	0.09386 (7)	0.0172 (3)
O7	0.51164 (11)	0.18680 (7)	0.10544 (6)	0.0171 (3)
O8	0.48643 (11)	0.21062 (7)	−0.14143 (6)	0.0158 (3)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
M1na	0.0065 (3)	0.0687 (15)	0.0231 (8)	−0.0093 (4)	0.0076 (4)	−0.0287 (10)
M1ca	0.0065 (3)	0.0687 (15)	0.0231 (8)	−0.0093 (4)	0.0076 (4)	−0.0287 (10)
M2ca	0.0089 (3)	0.0186 (4)	0.0137 (4)	0.0036 (2)	0.0039 (2)	−0.0032 (2)
T1osi	0.00766 (14)	0.01073 (15)	0.00802 (14)	−0.00257 (11)	0.00392 (11)	0.00175 (11)
T1msi	0.00801 (14)	0.01165 (15)	0.00744 (14)	0.00284 (11)	0.00391 (11)	0.00085 (11)
T2osi	0.00762 (14)	0.00810 (14)	0.01087 (15)	0.00043 (10)	0.00411 (12)	0.00080 (11)
T2msi	0.00703 (14)	0.00847 (15)	0.00980 (15)	−0.00032 (10)	0.00395 (11)	0.00211 (11)
T1oal	0.00766 (14)	0.01073 (15)	0.00802 (14)	−0.00257 (11)	0.00392 (11)	0.00175 (11)
T1mal	0.00801 (14)	0.01165 (15)	0.00744 (14)	0.00284 (11)	0.00391 (11)	0.00085 (11)
T2oal	0.00762 (14)	0.00810 (14)	0.01087 (15)	0.00043 (10)	0.00411 (12)	0.00080 (11)
T2mal	0.00703 (14)	0.00847 (15)	0.00980 (15)	−0.00032 (10)	0.00395 (11)	0.00211 (11)
O1	0.0151 (4)	0.0182 (4)	0.0173 (4)	0.0022 (3)	−0.0004 (3)	−0.0026 (3)
O2	0.0111 (4)	0.0119 (4)	0.0126 (4)	−0.0009 (3)	0.0052 (3)	0.0020 (3)
O3	0.0143 (4)	0.0147 (4)	0.0126 (4)	−0.0012 (3)	0.0017 (3)	0.0009 (3)
O4	0.0253 (5)	0.0228 (4)	0.0102 (4)	0.0025 (4)	0.0113 (4)	0.0037 (3)
O5	0.0172 (4)	0.0199 (5)	0.0357 (5)	−0.0002 (3)	0.0153 (4)	−0.0033 (4)
O6	0.0168 (4)	0.0142 (4)	0.0237 (4)	−0.0015 (3)	0.0120 (4)	−0.0003 (3)
O7	0.0145 (4)	0.0205 (4)	0.0127 (4)	0.0050 (3)	0.0031 (3)	−0.0023 (3)
O8	0.0137 (4)	0.0191 (4)	0.0151 (4)	−0.0030 (3)	0.0066 (3)	0.0034 (3)

(MXCG_e2_annealed)

Crystal data

Ca0.58Na0.42Al1.58Si2.42O8	β = 116.1018 (9)°
Mr = 271.49	γ = 90.4806 (13)°
Triclinic, X1(αβγ)0†	V = 1334.73 (3) Å^3
q = 0.041600a* + 0.069000b* + -0.158200c*	Z = 8
a = 8.1615 (1) Å	F(000) = 1077
b = 12.8620 (1) Å	Mo Kα radiation, λ = 0.71073 Å
c = 14.1974 (2) Å	T = 100 K
α = 93.5466 (6)°

† 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

Bruker CCD diffractometer	Rint = 0.049
Radiation source: X-ray tube	θmax = 30.5°, θmin = 2.0°
Graphite monochromator	h = −10→11
19368 measured reflections	k = −18→18
6093 independent reflections	l = −20→17
2169 reflections with I > 3σ(I)

Refinement

Refinement on F^2	0 restraints
R[F^2 > 2σ(F^2)] = 0.025	151 constraints
wR(F^2) = 0.103	Weighting scheme based on measured s.u.'s w = 1/(σ^2(I) + 0.0016I^2)
S = 1.30	(Δ/σ)max = 0.017
6093 reflections	Δρmax = 0.61 e Å^−3
384 parameters	Δρmin = −0.57 e Å^−3

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
M1na	0.26613 (10)	−0.01425 (17)	0.08273 (12)	0.0337 (5)	0.42
M1ca	0.26613 (10)	−0.01425 (17)	0.08273 (12)	0.0337 (5)	0.132 (2)
M2ca	0.27219 (7)	0.03160 (5)	0.04694 (5)	0.01495 (19)	0.448 (2)
T1osi	0.49357 (3)	0.337271 (18)	−0.107442 (19)	0.00805 (9)	0.4923
T1msi	0.50266 (3)	0.316030 (18)	0.115442 (18)	0.00832 (9)	0.6377
T2osi	0.68474 (3)	0.108486 (18)	0.158478 (19)	0.00846 (9)	0.65
T2msi	0.18044 (3)	0.378508 (17)	0.178614 (19)	0.00778 (9)	0.6399
T1oal	0.49357 (3)	0.337271 (18)	−0.107442 (19)	0.00805 (9)	0.5077
T1mal	0.50266 (3)	0.316030 (18)	0.115442 (18)	0.00832 (9)	0.3623
T2oal	0.68474 (3)	0.108486 (18)	0.158478 (19)	0.00846 (9)	0.35
T2mal	0.18044 (3)	0.378508 (17)	0.178614 (19)	0.00778 (9)	0.3601
O1	0.69012 (10)	0.36579 (6)	0.21557 (6)	0.0199 (3)
O2	0.57899 (9)	−0.00908 (5)	0.13889 (5)	0.0118 (2)
O3	0.30216 (9)	0.39314 (5)	0.30886 (5)	0.0154 (2)
O4	0.49608 (10)	0.37107 (5)	0.00986 (5)	0.0182 (3)
O5	0.31509 (10)	0.35263 (6)	0.12178 (7)	0.0224 (3)
O6	0.81279 (10)	0.10280 (5)	0.09399 (6)	0.0172 (3)
O7	0.51181 (10)	0.18647 (6)	0.10571 (5)	0.0168 (2)
O8	0.48622 (10)	0.21078 (6)	−0.14168 (5)	0.0157 (2)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
M1na	0.0069 (3)	0.0693 (11)	0.0206 (6)	−0.0110 (4)	0.0065 (3)	−0.0293 (7)
M1ca	0.0069 (3)	0.0693 (11)	0.0206 (6)	−0.0110 (4)	0.0065 (3)	−0.0293 (7)
M2ca	0.0095 (2)	0.0191 (3)	0.0127 (3)	0.00443 (16)	0.00225 (17)	−0.00468 (19)
T1osi	0.00817 (13)	0.00907 (12)	0.00607 (13)	−0.00204 (9)	0.00240 (10)	0.00075 (9)
T1msi	0.00857 (13)	0.01011 (12)	0.00543 (13)	0.00332 (9)	0.00230 (10)	0.00025 (9)
T2osi	0.00797 (13)	0.00688 (12)	0.00916 (13)	0.00088 (8)	0.00255 (10)	0.00030 (8)
T2msi	0.00753 (13)	0.00670 (12)	0.00802 (13)	0.00046 (8)	0.00234 (10)	0.00146 (8)
T1oal	0.00817 (13)	0.00907 (12)	0.00607 (13)	−0.00204 (9)	0.00240 (10)	0.00075 (9)
T1mal	0.00857 (13)	0.01011 (12)	0.00543 (13)	0.00332 (9)	0.00230 (10)	0.00025 (9)
T2oal	0.00797 (13)	0.00688 (12)	0.00916 (13)	0.00088 (8)	0.00255 (10)	0.00030 (8)
T2mal	0.00753 (13)	0.00670 (12)	0.00802 (13)	0.00046 (8)	0.00234 (10)	0.00146 (8)
O1	0.0160 (4)	0.0180 (3)	0.0156 (3)	0.0027 (3)	−0.0017 (3)	−0.0035 (3)
O2	0.0110 (3)	0.0113 (3)	0.0112 (3)	0.0001 (2)	0.0031 (2)	0.0017 (2)
O3	0.0148 (3)	0.0138 (3)	0.0111 (3)	0.0001 (2)	0.0000 (3)	0.0010 (2)
O4	0.0266 (4)	0.0211 (3)	0.0095 (3)	0.0033 (3)	0.0103 (3)	0.0027 (2)
O5	0.0179 (4)	0.0194 (4)	0.0325 (4)	0.0002 (3)	0.0143 (3)	−0.0041 (3)
O6	0.0186 (3)	0.0132 (3)	0.0218 (4)	−0.0010 (2)	0.0109 (3)	−0.0010 (3)
O7	0.0150 (3)	0.0187 (3)	0.0117 (3)	0.0059 (2)	0.0015 (3)	−0.0021 (2)
O8	0.0154 (3)	0.0174 (3)	0.0136 (3)	−0.0027 (2)	0.0057 (3)	0.0022 (2)

(96GM1_e2)

Crystal data

Ca0.61Na0.39Al1.61Si2.39O8	β = 116.1302 (12)°
Mr = 271.97	γ = 90.421 (3)°
Triclinic, X1(αβγ)0†	V = 1334.85 (7) Å^3
q = 0.065660a* + 0.064220b* + -0.207380c*	Z = 8
a = 8.1626 (3) Å	F(000) = 1079
b = 12.8622 (2) Å	Mo Kα radiation, λ = 0.71073 Å
c = 14.1986 (4) Å	T = 100 K
α = 93.5118 (10)°

† 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

Bruker CCD diffractometer	Rint = 0.077
Radiation source: X-ray tube	θmax = 30.5°, θmin = 1.9°
Graphite monochromator	h = −11→11
18782 measured reflections	k = −18→18
6063 independent reflections	l = −20→20
3938 reflections with I > 3σ(I)

Refinement

Refinement on F^2	0 restraints
R[F^2 > 2σ(F^2)] = 0.046	151 constraints
wR(F^2) = 0.175	Weighting scheme based on measured s.u.'s w = 1/(σ^2(I) + 0.0016I^2)
S = 2.61	(Δ/σ)max = 0.040
6063 reflections	Δρmax = 0.86 e Å^−3
384 parameters	Δρmin = −0.87 e Å^−3

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
M1na	0.26566 (12)	−0.0135 (2)	0.08211 (15)	0.0313 (6)	0.39
M1ca	0.26566 (12)	−0.0135 (2)	0.08211 (15)	0.0313 (6)	0.162 (3)
M2ca	0.27167 (10)	0.03130 (7)	0.04713 (7)	0.0133 (3)	0.448 (3)
T1osi	0.49363 (5)	0.33708 (3)	−0.10738 (3)	0.00585 (15)	0.4694
T1msi	0.50276 (5)	0.31630 (3)	0.11552 (3)	0.00618 (15)	0.6337
T2osi	0.68461 (5)	0.10864 (3)	0.15833 (3)	0.00618 (15)	0.6523
T2msi	0.18065 (5)	0.37863 (3)	0.17857 (3)	0.00572 (15)	0.6346
T1oal	0.49363 (5)	0.33708 (3)	−0.10738 (3)	0.00585 (15)	0.5306
T1mal	0.50276 (5)	0.31630 (3)	0.11552 (3)	0.00618 (15)	0.3663
T2oal	0.68461 (5)	0.10864 (3)	0.15833 (3)	0.00618 (15)	0.3477
T2mal	0.18065 (5)	0.37863 (3)	0.17857 (3)	0.00572 (15)	0.3654
O1	0.69011 (14)	0.36576 (9)	0.21571 (9)	0.0175 (4)
O2	0.57928 (12)	−0.00888 (7)	0.13893 (7)	0.0095 (3)
O3	0.30161 (13)	0.39311 (8)	0.30866 (8)	0.0133 (3)
O4	0.49638 (15)	0.37119 (8)	0.00993 (8)	0.0164 (4)
O5	0.31579 (15)	0.35283 (9)	0.12223 (10)	0.0205 (4)
O6	0.81263 (14)	0.10317 (8)	0.09413 (9)	0.0150 (4)
O7	0.51217 (14)	0.18690 (9)	0.10587 (8)	0.0143 (3)
O8	0.48649 (14)	0.21056 (9)	−0.14113 (8)	0.0135 (3)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
M1na	0.0035 (4)	0.0665 (15)	0.0197 (8)	−0.0096 (5)	0.0057 (4)	−0.0295 (9)
M1ca	0.0035 (4)	0.0665 (15)	0.0197 (8)	−0.0096 (5)	0.0057 (4)	−0.0295 (9)
M2ca	0.0080 (3)	0.0186 (4)	0.0108 (4)	0.0028 (2)	0.0026 (2)	−0.0040 (3)
T1osi	0.0054 (2)	0.0087 (2)	0.0039 (2)	−0.00296 (13)	0.00229 (14)	0.00141 (13)
T1msi	0.0057 (2)	0.0096 (2)	0.0033 (2)	0.00220 (13)	0.00203 (14)	0.00079 (13)
T2osi	0.0050 (2)	0.0066 (2)	0.0066 (2)	−0.00023 (13)	0.00229 (15)	0.00059 (13)
T2msi	0.0047 (2)	0.0067 (2)	0.0058 (2)	−0.00086 (13)	0.00210 (15)	0.00166 (13)
T1oal	0.0054 (2)	0.0087 (2)	0.0039 (2)	−0.00296 (13)	0.00229 (14)	0.00141 (13)
T1mal	0.0057 (2)	0.0096 (2)	0.0033 (2)	0.00220 (13)	0.00203 (14)	0.00079 (13)
T2oal	0.0050 (2)	0.0066 (2)	0.0066 (2)	−0.00023 (13)	0.00229 (15)	0.00059 (13)
T2mal	0.0047 (2)	0.0067 (2)	0.0058 (2)	−0.00086 (13)	0.00210 (15)	0.00166 (13)
O1	0.0134 (5)	0.0170 (5)	0.0140 (5)	0.0021 (4)	−0.0010 (4)	−0.0021 (4)
O2	0.0082 (4)	0.0108 (4)	0.0091 (4)	−0.0013 (3)	0.0034 (3)	0.0018 (3)
O3	0.0121 (5)	0.0136 (5)	0.0093 (5)	−0.0015 (3)	0.0001 (3)	0.0020 (3)
O4	0.0229 (6)	0.0210 (5)	0.0090 (5)	0.0024 (4)	0.0099 (4)	0.0035 (4)
O5	0.0148 (5)	0.0188 (6)	0.0318 (6)	−0.0007 (4)	0.0145 (5)	−0.0040 (4)
O6	0.0154 (5)	0.0128 (5)	0.0196 (5)	−0.0022 (4)	0.0106 (4)	−0.0001 (4)
O7	0.0119 (5)	0.0183 (5)	0.0094 (5)	0.0046 (4)	0.0020 (4)	−0.0025 (4)
O8	0.0118 (4)	0.0175 (5)	0.0114 (5)	−0.0037 (4)	0.0051 (4)	0.0039 (4)

(96GM1_e2_annealed)

Crystal data

Ca0.61Na0.39Al1.61Si2.39O8	β = 116.0848 (11)°
Mr = 271.97	γ = 90.4563 (14)°
Triclinic, X1(αβγ)0†	V = 1335.66 (4) Å^3
q = 0.047760a* + 0.055980b* + -0.253180c*	Z = 8
a = 8.1652 (2) Å	F(000) = 1079
b = 12.8647 (1) Å	Mo Kα radiation, λ = 0.71073 Å
c = 14.1954 (2) Å	T = 100 K
α = 93.5426 (7)°

† 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

Bruker CCD diffractometer	Rint = 0.055
Radiation source: X-ray tube	θmax = 30.5°, θmin = 1.9°
Graphite monochromator	h = −11→11
19305 measured reflections	k = −18→18
6098 independent reflections	l = −20→20
2318 reflections with I > 3σ(I)

Refinement

Refinement on F^2	0 restraints
R[F^2 > 2σ(F^2)] = 0.028	151 constraints
wR(F^2) = 0.109	Weighting scheme based on measured s.u.'s w = 1/(σ^2(I) + 0.0016I^2)
S = 1.39	(Δ/σ)max = 0.021
6098 reflections	Δρmax = 0.58 e Å^−3
384 parameters	Δρmin = −0.54 e Å^−3

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
M1na	0.26645 (10)	−0.01443 (17)	0.08310 (12)	0.0335 (5)	0.39
M1ca	0.26645 (10)	−0.01443 (17)	0.08310 (12)	0.0335 (5)	0.153 (2)
M2ca	0.27215 (7)	0.03159 (5)	0.04706 (6)	0.01512 (19)	0.457 (2)
T1osi	0.49355 (3)	0.33732 (2)	−0.10746 (2)	0.00798 (10)	0.4886
T1msi	0.50259 (3)	0.31602 (2)	0.115397 (19)	0.00816 (10)	0.6266
T2osi	0.68466 (3)	0.108531 (19)	0.15852 (2)	0.00828 (10)	0.6428
T2msi	0.18048 (3)	0.378507 (19)	0.178618 (19)	0.00770 (10)	0.6319
T1oal	0.49355 (3)	0.33732 (2)	−0.10746 (2)	0.00798 (10)	0.5113
T1mal	0.50259 (3)	0.31602 (2)	0.115397 (19)	0.00816 (10)	0.3733
T2oal	0.68466 (3)	0.108531 (19)	0.15852 (2)	0.00828 (10)	0.3572
T2mal	0.18048 (3)	0.378507 (19)	0.178618 (19)	0.00770 (10)	0.3681
O1	0.69026 (10)	0.36577 (6)	0.21575 (6)	0.0204 (3)
O2	0.57891 (9)	−0.00909 (5)	0.13889 (5)	0.0118 (2)
O3	0.30185 (9)	0.39311 (6)	0.30882 (6)	0.0152 (2)
O4	0.49638 (11)	0.37120 (6)	0.00989 (5)	0.0180 (3)
O5	0.31536 (10)	0.35267 (6)	0.12196 (7)	0.0227 (3)
O6	0.81298 (10)	0.10284 (6)	0.09405 (6)	0.0173 (3)
O7	0.51166 (10)	0.18656 (6)	0.10562 (6)	0.0167 (3)
O8	0.48634 (10)	0.21093 (6)	−0.14158 (6)	0.0157 (2)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
M1na	0.0082 (3)	0.0681 (11)	0.0209 (6)	−0.0111 (3)	0.0077 (3)	−0.0300 (7)
M1ca	0.0082 (3)	0.0681 (11)	0.0209 (6)	−0.0111 (3)	0.0077 (3)	−0.0300 (7)
M2ca	0.0100 (2)	0.0191 (3)	0.0132 (3)	0.00382 (17)	0.00319 (17)	−0.0061 (2)
T1osi	0.00828 (13)	0.00894 (14)	0.00612 (13)	−0.00243 (9)	0.00284 (10)	−0.00074 (9)
T1msi	0.00858 (13)	0.00971 (14)	0.00550 (13)	0.00275 (9)	0.00267 (10)	−0.00132 (9)
T2osi	0.00790 (13)	0.00671 (13)	0.00919 (14)	0.00038 (9)	0.00305 (10)	−0.00125 (9)
T2msi	0.00756 (13)	0.00665 (13)	0.00818 (14)	−0.00002 (9)	0.00291 (10)	−0.00009 (9)
T1oal	0.00828 (13)	0.00894 (14)	0.00612 (13)	−0.00243 (9)	0.00284 (10)	−0.00074 (9)
T1mal	0.00858 (13)	0.00971 (14)	0.00550 (13)	0.00275 (9)	0.00267 (10)	−0.00132 (9)
T2oal	0.00790 (13)	0.00671 (13)	0.00919 (14)	0.00038 (9)	0.00305 (10)	−0.00125 (9)
T2mal	0.00756 (13)	0.00665 (13)	0.00818 (14)	−0.00002 (9)	0.00291 (10)	−0.00009 (9)
O1	0.0161 (4)	0.0180 (4)	0.0170 (4)	0.0024 (3)	−0.0013 (3)	−0.0051 (3)
O2	0.0111 (3)	0.0112 (3)	0.0118 (3)	−0.0006 (2)	0.0040 (3)	−0.0003 (2)
O3	0.0146 (3)	0.0137 (3)	0.0114 (3)	−0.0007 (2)	0.0007 (3)	−0.0006 (3)
O4	0.0263 (4)	0.0211 (4)	0.0094 (3)	0.0028 (3)	0.0103 (3)	0.0017 (3)
O5	0.0176 (4)	0.0198 (4)	0.0333 (5)	−0.0003 (3)	0.0148 (3)	−0.0061 (3)
O6	0.0184 (3)	0.0127 (3)	0.0226 (4)	−0.0016 (3)	0.0113 (3)	−0.0025 (3)
O7	0.0153 (3)	0.0187 (4)	0.0116 (3)	0.0056 (3)	0.0023 (3)	−0.0036 (3)
O8	0.0160 (3)	0.0175 (4)	0.0133 (3)	−0.0029 (3)	0.0062 (3)	0.0011 (3)

(Lake_Co_e2)

Crystal data

Ca0.64Na0.36Al1.64Si2.36O8	β = 116.1052 (5)°
Mr = 272.45	γ = 90.5088 (13)°
Triclinic, X1(αβγ)0†	V = 1334.86 (3) Å^3
q = 0.023900a* + 0.056520b* + -0.095240c*	Z = 8
a = 8.1617 (1) Å	F(000) = 1081
b = 12.8657 (1) Å	Mo Kα radiation, λ = 0.71073 Å
c = 14.1946 (2) Å	T = 100 K
α = 93.5226 (5)°

† 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

Bruker CCD diffractometer	Rint = 0.009
Radiation source: X-ray tube	θmax = 30.6°, θmin = 2.0°
Graphite monochromator	h = −11→11
12250 measured reflections	k = −18→18
6134 independent reflections	l = −20→20
4427 reflections with I > 3σ(I)

Refinement

Refinement on F^2	0 restraints
R[F^2 > 2σ(F^2)] = 0.040	151 constraints
wR(F^2) = 0.146	Weighting scheme based on measured s.u.'s w = 1/(σ^2(I) + 0.0016I^2)
S = 2.21	(Δ/σ)max = 0.032
6134 reflections	Δρmax = 0.94 e Å^−3
384 parameters	Δρmin = −0.66 e Å^−3

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
M1na	0.26557 (12)	−0.0122 (2)	0.08230 (16)	0.0307 (6)	0.36
M1ca	0.26557 (12)	−0.0122 (2)	0.08230 (16)	0.0307 (6)	0.179 (3)
M2ca	0.27156 (9)	0.03218 (5)	0.04618 (7)	0.0122 (2)	0.461 (3)
T1osi	0.49386 (4)	0.33762 (3)	−0.10743 (2)	0.00622 (13)	0.4774
T1msi	0.50273 (4)	0.31638 (3)	0.11558 (2)	0.00653 (13)	0.6243
T2osi	0.68390 (4)	0.10850 (2)	0.15806 (3)	0.00685 (13)	0.6434
T2msi	0.18019 (4)	0.37861 (2)	0.17878 (2)	0.00629 (13)	0.6149
T1oal	0.49386 (4)	0.33762 (3)	−0.10743 (2)	0.00622 (13)	0.5226
T1mal	0.50273 (4)	0.31638 (3)	0.11558 (2)	0.00653 (13)	0.3757
T2oal	0.68390 (4)	0.10850 (2)	0.15806 (3)	0.00685 (13)	0.3566
T2mal	0.18019 (4)	0.37861 (2)	0.17878 (2)	0.00629 (13)	0.3851
O1	0.69044 (14)	0.36558 (8)	0.21585 (8)	0.0186 (3)
O2	0.57787 (11)	−0.00895 (6)	0.13878 (7)	0.0094 (3)
O3	0.30212 (13)	0.39374 (7)	0.30922 (7)	0.0138 (3)
O4	0.49701 (14)	0.37204 (8)	0.01020 (7)	0.0161 (4)
O5	0.31532 (14)	0.35320 (8)	0.12204 (9)	0.0210 (4)
O6	0.81181 (13)	0.10222 (7)	0.09351 (8)	0.0151 (3)
O7	0.51109 (12)	0.18672 (8)	0.10520 (7)	0.0143 (3)
O8	0.48671 (13)	0.21129 (8)	−0.14149 (7)	0.0130 (3)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
M1na	0.0048 (4)	0.0642 (15)	0.0187 (8)	−0.0069 (4)	0.0052 (4)	−0.0278 (9)
M1ca	0.0048 (4)	0.0642 (15)	0.0187 (8)	−0.0069 (4)	0.0052 (4)	−0.0278 (9)
M2ca	0.0080 (3)	0.0160 (4)	0.0101 (3)	0.0037 (2)	0.0023 (2)	−0.0036 (2)
T1osi	0.00591 (17)	0.00792 (18)	0.00462 (17)	−0.00175 (12)	0.00215 (13)	0.00073 (12)
T1msi	0.00650 (17)	0.00871 (18)	0.00395 (17)	0.00287 (12)	0.00193 (13)	−0.00004 (12)
T2osi	0.00592 (18)	0.00577 (17)	0.00790 (18)	0.00064 (12)	0.00224 (13)	−0.00010 (12)
T2msi	0.00541 (18)	0.00606 (17)	0.00675 (18)	0.00025 (12)	0.00200 (13)	0.00128 (12)
T1oal	0.00591 (17)	0.00792 (18)	0.00462 (17)	−0.00175 (12)	0.00215 (13)	0.00073 (12)
T1mal	0.00650 (17)	0.00871 (18)	0.00395 (17)	0.00287 (12)	0.00193 (13)	−0.00004 (12)
T2oal	0.00592 (18)	0.00577 (17)	0.00790 (18)	0.00064 (12)	0.00224 (13)	−0.00010 (12)
T2mal	0.00541 (18)	0.00606 (17)	0.00675 (18)	0.00025 (12)	0.00200 (13)	0.00128 (12)
O1	0.0141 (5)	0.0159 (5)	0.0153 (5)	0.0028 (3)	−0.0024 (4)	−0.0037 (3)
O2	0.0087 (4)	0.0092 (4)	0.0098 (4)	0.0000 (3)	0.0034 (3)	0.0017 (3)
O3	0.0128 (4)	0.0125 (4)	0.0098 (4)	0.0001 (3)	−0.0007 (3)	0.0011 (3)
O4	0.0235 (5)	0.0191 (5)	0.0091 (4)	0.0033 (4)	0.0101 (4)	0.0026 (3)
O5	0.0153 (5)	0.0169 (5)	0.0342 (6)	−0.0003 (4)	0.0150 (4)	−0.0049 (4)
O6	0.0151 (4)	0.0116 (4)	0.0210 (5)	−0.0013 (3)	0.0104 (4)	−0.0013 (3)
O7	0.0126 (4)	0.0160 (4)	0.0101 (4)	0.0056 (3)	0.0014 (3)	−0.0023 (3)
O8	0.0123 (4)	0.0151 (4)	0.0110 (4)	−0.0027 (3)	0.0046 (3)	0.0021 (3)

(Lake_Co_e2_annealed)

Crystal data

Ca0.64Na0.36Al1.64Si2.36O8	β = 116.075 (3)°
Mr = 272.45	γ = 90.534 (5)°
Triclinic, X1(αβγ)0†	V = 1335.15 (13) Å^3
q = 0.040210a* + 0.055930b* + -0.176800c*	Z = 8
a = 8.1628 (6) Å	F(000) = 1081
b = 12.8607 (4) Å	Mo Kα radiation, λ = 0.71073 Å
c = 14.1988 (8) Å	T = 100 K
α = 93.569 (2)°

† 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

Bruker CCD diffractometer	Rint = 0.013
Radiation source: X-ray tube	θmax = 30.7°, θmin = 2.0°
Graphite monochromator	h = −10→11
10395 measured reflections	k = −18→18
6115 independent reflections	l = −20→19
2722 reflections with I > 3σ(I)

Refinement

Refinement on F^2	0 restraints
R[F^2 > 2σ(F^2)] = 0.031	151 constraints
wR(F^2) = 0.125	Weighting scheme based on measured s.u.'s w = 1/(σ^2(I) + 0.0016I^2)
S = 1.54	(Δ/σ)max = 0.018
6115 reflections	Δρmax = 0.88 e Å^−3
384 parameters	Δρmin = −0.72 e Å^−3

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
M1na	0.26601 (11)	−0.01388 (18)	0.08305 (13)	0.0360 (5)	0.36
M1ca	0.26601 (11)	−0.01388 (18)	0.08305 (13)	0.0360 (5)	0.177 (3)
M2ca	0.27204 (8)	0.03211 (5)	0.04650 (6)	0.0140 (2)	0.463 (3)
T1osi	0.49375 (4)	0.33763 (2)	−0.10743 (2)	0.00793 (11)	0.4808
T1msi	0.50250 (4)	0.31612 (2)	0.11550 (2)	0.00824 (11)	0.6231
T2osi	0.68418 (4)	0.10850 (2)	0.15829 (2)	0.00841 (11)	0.6353
T2msi	0.18014 (4)	0.37852 (2)	0.17877 (2)	0.00775 (11)	0.6208
T1oal	0.49375 (4)	0.33763 (2)	−0.10743 (2)	0.00793 (11)	0.5191
T1mal	0.50250 (4)	0.31612 (2)	0.11550 (2)	0.00824 (11)	0.3769
T2oal	0.68418 (4)	0.10850 (2)	0.15829 (2)	0.00841 (11)	0.3647
T2mal	0.18014 (4)	0.37852 (2)	0.17877 (2)	0.00775 (11)	0.3792
O1	0.69032 (12)	0.36557 (7)	0.21592 (7)	0.0205 (3)
O2	0.57777 (10)	−0.00919 (6)	0.13874 (6)	0.0113 (3)
O3	0.30203 (11)	0.39362 (6)	0.30924 (6)	0.0151 (3)
O4	0.49646 (12)	0.37171 (7)	0.01007 (6)	0.0178 (3)
O5	0.31497 (12)	0.35285 (7)	0.12195 (8)	0.0229 (4)
O6	0.81214 (12)	0.10224 (6)	0.09356 (7)	0.0173 (3)
O7	0.51088 (11)	0.18644 (7)	0.10517 (6)	0.0167 (3)
O8	0.48649 (12)	0.21124 (7)	−0.14192 (6)	0.0155 (3)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
M1na	0.0077 (4)	0.0732 (12)	0.0233 (7)	−0.0109 (4)	0.0079 (3)	−0.0299 (8)
M1ca	0.0077 (4)	0.0732 (12)	0.0233 (7)	−0.0109 (4)	0.0079 (3)	−0.0299 (8)
M2ca	0.0086 (2)	0.0185 (3)	0.0122 (3)	0.00393 (18)	0.0027 (2)	−0.0037 (2)
T1osi	0.00728 (15)	0.00969 (15)	0.00642 (15)	−0.00197 (10)	0.00264 (12)	0.00107 (10)
T1msi	0.00773 (15)	0.01073 (15)	0.00577 (15)	0.00317 (11)	0.00250 (12)	0.00035 (10)
T2osi	0.00695 (16)	0.00766 (14)	0.00964 (16)	0.00078 (10)	0.00278 (12)	0.00040 (10)
T2msi	0.00653 (15)	0.00761 (14)	0.00850 (16)	0.00032 (10)	0.00262 (12)	0.00170 (10)
T1oal	0.00728 (15)	0.00969 (15)	0.00642 (15)	−0.00197 (10)	0.00264 (12)	0.00107 (10)
T1mal	0.00773 (15)	0.01073 (15)	0.00577 (15)	0.00317 (11)	0.00250 (12)	0.00035 (10)
T2oal	0.00695 (16)	0.00766 (14)	0.00964 (16)	0.00078 (10)	0.00278 (12)	0.00040 (10)
T2mal	0.00653 (15)	0.00761 (14)	0.00850 (16)	0.00032 (10)	0.00262 (12)	0.00170 (10)
O1	0.0152 (4)	0.0190 (4)	0.0171 (4)	0.0030 (3)	−0.0016 (3)	−0.0034 (3)
O2	0.0095 (4)	0.0115 (3)	0.0114 (4)	−0.0003 (3)	0.0032 (3)	0.0019 (3)
O3	0.0137 (4)	0.0143 (4)	0.0114 (4)	−0.0001 (3)	0.0001 (3)	0.0010 (3)
O4	0.0254 (5)	0.0212 (4)	0.0096 (4)	0.0034 (3)	0.0102 (4)	0.0026 (3)
O5	0.0166 (4)	0.0201 (4)	0.0351 (5)	0.0003 (3)	0.0148 (4)	−0.0040 (4)
O6	0.0176 (4)	0.0131 (4)	0.0229 (5)	−0.0014 (3)	0.0109 (4)	−0.0014 (3)
O7	0.0140 (4)	0.0193 (4)	0.0117 (4)	0.0057 (3)	0.0016 (3)	−0.0022 (3)
O8	0.0141 (4)	0.0186 (4)	0.0132 (4)	−0.0026 (3)	0.0054 (3)	0.0028 (3)