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The subsolidus phase relations of plagioclase feldspar solid solution have been puzzling mineralogists and petrologists for decades, mainly due to the complicated structures of intermediate plagioclase at low temperature. The crystal structures of 12 Na-rich plagioclase samples are investigated by single-crystal X-ray diffraction analyses. The samples studied cover a compositional range from An21 to An49 (An is anorthite, CaAl2Si2O8), as well as a wide variety of origins, from extremely slow-cooled gabbroic rocks to pegmatite and metamorphic rocks. The structures fall into three different types: C{\bar 1}, e2 and e1, with an obviously increasing trend in the ordering states of the structures. The phase transitions from C{\bar 1} to e2 and e2 to e1 are both continuous in nature, as no abrupt structure change is required for the transformation. However, the structural difference between C\bar 1 and e1 is large enough to create a miscibility gap causing the Bøggild intergrowth. As the plagioclase structure becomes more and more ordered, Al–Si reorganization in the framework would occur before the ordering of Ca and Na in M sites. Dramatic variations of Na occupancy would only appear in e1 structure with density modulation. This result confirms that Al–Si ordering is the major driving force of the formation of e-plagioclase structure. The composition of the lower end of the Bøggild intergrowth is precisely constrained to An44–An45, based on the structural differences between two samples from the same pegmatite crystal. The modulation periods and directions of e-plagioclase are dependent on the conditions at which e-ordering starts to happen, other than the composition of the plagioclase. However, the three components (δh, δk and δl) of the q vector show strong linear correlations among one another, indicating some crystallographic constraint on the modulation direction which might be independent from the composition. The detailed subsolidus phase relations among e1, e2 and C{\bar 1} are illustrated with a local phase diagram, and schematic free energy curves at different temperatures are provided.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2052520617010976/dk5059sup1.cif
Contains datablocks I_7133, II_Gem29, III_97490, IV_1974, V_91315c, VI_91315c-2, VII_T-12-22a, VIII_89GM69, IX_SK90-49-1, X_7144, XI_H4-04-2, XII_91413b

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520617010976/dk5059II_Gem29sup2.hkl
Contains datablock II_Gem29

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520617010976/dk5059I_7133sup3.hkl
Contains datablock I_7133

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520617010976/dk5059III_97490sup4.hkl
Contains datablock III_97490

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520617010976/dk5059IV_1974sup5.hkl
Contains datablock IV_1974

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520617010976/dk5059V_91315csup6.hkl
Contains datablock V_91315c

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520617010976/dk5059VI_91315c-2sup7.hkl
Contains datablock I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520617010976/dk5059VII_T-12-22asup8.hkl
Contains datablock VI_T-12-22a

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520617010976/dk5059VIII_89GM69sup9.hkl
Contains datablock VII_89GM69

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520617010976/dk5059IX_SK90-49-1sup10.hkl
Contains datablock VIII_SK90-49-1

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520617010976/dk5059X_7144sup11.hkl
Contains datablock IX_7144

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520617010976/dk5059XI_H4-04-2sup12.hkl
Contains datablock X_H4-04-2

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520617010976/dk5059XII_91413bsup13.hkl
Contains datablock XI_91413b

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S2052520617010976/dk5059sup14.pdf
Supplementary material

gif

Graphic Interchange Format (GIF) image https://doi.org/10.1107/S2052520617010976/dk5059sup15.gif
The modulation of M site coupled with the distortion/tilt of surrounding tetrahedral framework of sample H4-04-2. The two M sites related by inversion center are on top of each other looking down a* direction

CCDC references: 1565002; 1565003; 1565004; 1565005; 1565006; 1565007; 1565008; 1565009; 1565010; 1565011; 1565012; 1565013

Computing details top

(I_7133) top
Crystal data top
Ca0.207Na0.793Si2.79Al1.21O8γ = 89.0357 (13)°
Mr = 265.53V = 664.52 (1) Å3
Triclinic, C1Z = 4
Hall symbol: -CF(000) = 527
a = 8.1434 (1) ÅDx = 2.654 Mg m3
b = 12.8240 (1) ÅMo Kα radiation, λ = 0.71073 Å
c = 7.1289 (1) ŵ = 1.06 mm1
α = 93.9212 (7)°T = 100 K
β = 116.5167 (9)°, colorless
Data collection top
Bruker CCD
diffractometer
Rint = 0.039
Radiation source: X-ray tubeθmax = 30.5°, θmin = 3.2°
Graphite monochromatorh = 1111
6371 measured reflectionsk = 1815
2017 independent reflectionsl = 1010
1913 reflections with I > 3σ(I)
Refinement top
Refinement on F2130 parameters
R[F2 > 2σ(F2)] = 0.0210 restraints
wR(F2) = 0.09250 constraints
S = 2.01Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0016I2)
2017 reflections(Δ/σ)max = 0.022
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
M2na0.2742 (3)0.0274 (4)0.1022 (5)0.0185 (7)0.043 (12)
M2ca0.2742 (3)0.0274 (4)0.1022 (5)0.0185 (7)0.207 (4)
M1na0.26639 (13)0.0145 (3)0.1566 (4)0.0259 (7)0.749 (12)
T1osi0.49211 (5)0.33412 (3)0.21125 (6)0.00733 (15)0.2768
T1msi0.50327 (5)0.31813 (3)0.23367 (5)0.00713 (14)0.8574
T2osi0.68850 (4)0.10924 (3)0.31559 (5)0.00677 (14)0.8199
T2msi0.18116 (4)0.38002 (3)0.35806 (5)0.00668 (14)0.8359
T1oal0.49211 (5)0.33412 (3)0.21125 (6)0.00733 (15)0.7232
T1mal0.50327 (5)0.31813 (3)0.23367 (5)0.00713 (14)0.1426
T2oal0.68850 (4)0.10924 (3)0.31559 (5)0.00677 (14)0.1801
T2mal0.18116 (4)0.38002 (3)0.35806 (5)0.00668 (14)0.1641
Oa10.49504 (13)0.36921 (8)0.02617 (15)0.0145 (4)
Oa20.58665 (12)0.00596 (7)0.27893 (14)0.0102 (3)
Obo0.81338 (13)0.10685 (8)0.18986 (16)0.0127 (3)
Obm0.31774 (13)0.35071 (8)0.25126 (18)0.0160 (4)
Oco0.48706 (14)0.20398 (9)0.27579 (15)0.0132 (3)
Ocm0.51838 (13)0.19061 (8)0.22015 (15)0.0136 (3)
Odo0.29704 (13)0.39113 (8)0.61279 (15)0.0120 (3)
Odm0.68728 (13)0.36710 (8)0.43375 (15)0.0132 (3)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
M2na0.0096 (7)0.0271 (13)0.0150 (8)0.0027 (6)0.0034 (5)0.0067 (9)
M2ca0.0096 (7)0.0271 (13)0.0150 (8)0.0027 (6)0.0034 (5)0.0067 (9)
M1na0.0050 (4)0.0464 (15)0.0217 (8)0.0070 (4)0.0051 (4)0.0248 (10)
T1osi0.00692 (19)0.0095 (2)0.0055 (2)0.00204 (13)0.00261 (14)0.00005 (14)
T1msi0.00652 (18)0.0097 (2)0.00517 (19)0.00189 (13)0.00265 (13)0.00043 (13)
T2osi0.00600 (18)0.0067 (2)0.00681 (19)0.00012 (12)0.00222 (14)0.00008 (13)
T2msi0.00580 (18)0.0076 (2)0.00629 (19)0.00018 (12)0.00241 (14)0.00035 (13)
T1oal0.00692 (19)0.0095 (2)0.0055 (2)0.00204 (13)0.00261 (14)0.00005 (14)
T1mal0.00652 (18)0.0097 (2)0.00517 (19)0.00189 (13)0.00265 (13)0.00043 (13)
T2oal0.00600 (18)0.0067 (2)0.00681 (19)0.00012 (12)0.00222 (14)0.00008 (13)
T2mal0.00580 (18)0.0076 (2)0.00629 (19)0.00018 (12)0.00241 (14)0.00035 (13)
Oa10.0181 (5)0.0171 (5)0.0108 (5)0.0006 (4)0.0086 (4)0.0025 (4)
Oa20.0101 (4)0.0102 (5)0.0094 (4)0.0007 (3)0.0036 (3)0.0012 (3)
Obo0.0137 (4)0.0126 (5)0.0135 (5)0.0007 (3)0.0076 (4)0.0002 (4)
Obm0.0128 (4)0.0180 (5)0.0203 (5)0.0007 (4)0.0105 (4)0.0017 (4)
Oco0.0119 (4)0.0160 (5)0.0109 (5)0.0028 (3)0.0042 (4)0.0002 (4)
Ocm0.0110 (4)0.0151 (5)0.0114 (5)0.0034 (3)0.0024 (4)0.0008 (4)
Odo0.0112 (4)0.0137 (5)0.0082 (4)0.0007 (3)0.0018 (3)0.0002 (3)
Odm0.0111 (4)0.0139 (5)0.0098 (4)0.0005 (3)0.0006 (4)0.0017 (4)
(II_Gem29) top
Crystal data top
Ca0.256Na0.744Si2.74Al1.26O8γ = 89.5101 (13)°
Mr = 266.31V = 664.93 (2) Å3
Triclinic, C1Z = 4
Hall symbol: -CF(000) = 528
a = 8.1447 (1) ÅDx = 2.660 Mg m3
b = 12.8379 (1) ÅMo Kα radiation, λ = 0.71073 Å
c = 7.1193 (1) ŵ = 1.09 mm1
α = 93.7922 (7)°T = 100 K
β = 116.4342 (10)°
Data collection top
Bruker CCD
diffractometer
Rint = 0.013
Radiation source: X-ray tubeθmax = 30.5°, θmin = 3.2°
Graphite monochromatorh = 1111
6402 measured reflectionsk = 1818
2022 independent reflectionsl = 1010
1911 reflections with I > 3σ(I)
Refinement top
Refinement on F2130 parameters
R[F2 > 2σ(F2)] = 0.0220 restraints
wR(F2) = 0.09559 constraints
S = 2.06Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0016I2)
2022 reflections(Δ/σ)max = 0.039
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
M2ca0.27294 (18)0.02855 (17)0.1006 (3)0.0098 (10)0.04 (3)
M2na0.27294 (18)0.02855 (17)0.1006 (3)0.0098 (10)0.43 (5)
M1ca0.26638 (14)0.0167 (2)0.1615 (3)0.0310 (8)0.21 (3)
M1na0.26638 (14)0.0167 (2)0.1615 (3)0.0310 (8)0.31 (7)
T1osi0.49252 (5)0.33510 (3)0.21238 (6)0.00799 (15)0.3841
T1msi0.50329 (5)0.31743 (3)0.23261 (5)0.00800 (14)0.7967
T2osi0.68730 (5)0.10885 (3)0.31598 (5)0.00746 (14)0.783
T2msi0.18106 (5)0.37943 (3)0.35734 (5)0.00731 (14)0.7763
T1oal0.49252 (5)0.33510 (3)0.21238 (6)0.00799 (15)0.6159
T1mal0.50329 (5)0.31743 (3)0.23261 (5)0.00800 (14)0.2033
T2oal0.68730 (5)0.10885 (3)0.31598 (5)0.00746 (14)0.217
T2mal0.18106 (5)0.37943 (3)0.35734 (5)0.00731 (14)0.2237
Oa10.49571 (14)0.36919 (8)0.02410 (15)0.0165 (4)
Oa20.58470 (13)0.00693 (7)0.27829 (14)0.0110 (3)
Obo0.81350 (14)0.10582 (8)0.18946 (16)0.0142 (4)
Obm0.31669 (14)0.35083 (8)0.24855 (18)0.0177 (4)
Oco0.48667 (14)0.20635 (8)0.27808 (15)0.0143 (3)
Ocm0.51677 (14)0.18928 (9)0.21771 (15)0.0157 (4)
Odo0.29910 (14)0.39145 (8)0.61431 (15)0.0130 (3)
Odm0.68827 (14)0.36682 (8)0.43279 (16)0.0150 (3)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
M2ca0.0022 (14)0.0161 (15)0.0067 (14)0.0029 (4)0.0010 (7)0.0073 (6)
M2na0.0022 (14)0.0161 (15)0.0067 (14)0.0029 (4)0.0010 (7)0.0073 (6)
M1ca0.0114 (10)0.0519 (14)0.0258 (11)0.0078 (5)0.0079 (6)0.0223 (9)
M1na0.0114 (10)0.0519 (14)0.0258 (11)0.0078 (5)0.0079 (6)0.0223 (9)
T1osi0.0079 (2)0.0098 (2)0.0059 (2)0.00226 (14)0.00276 (15)0.00069 (14)
T1msi0.00787 (19)0.01043 (19)0.00547 (19)0.00241 (13)0.00277 (15)0.00090 (13)
T2osi0.00738 (19)0.00687 (18)0.00725 (19)0.00012 (13)0.00249 (15)0.00021 (13)
T2msi0.00689 (19)0.00788 (19)0.0068 (2)0.00027 (13)0.00263 (15)0.00082 (13)
T1oal0.0079 (2)0.0098 (2)0.0059 (2)0.00226 (14)0.00276 (15)0.00069 (14)
T1mal0.00787 (19)0.01043 (19)0.00547 (19)0.00241 (13)0.00277 (15)0.00090 (13)
T2oal0.00738 (19)0.00687 (18)0.00725 (19)0.00012 (13)0.00249 (15)0.00021 (13)
T2mal0.00689 (19)0.00788 (19)0.0068 (2)0.00027 (13)0.00263 (15)0.00082 (13)
Oa10.0212 (5)0.0198 (5)0.0114 (5)0.0013 (4)0.0095 (4)0.0034 (4)
Oa20.0116 (4)0.0106 (4)0.0095 (4)0.0013 (3)0.0034 (4)0.0018 (3)
Obo0.0164 (5)0.0125 (4)0.0154 (5)0.0005 (4)0.0088 (4)0.0003 (4)
Obm0.0155 (5)0.0187 (5)0.0222 (5)0.0006 (4)0.0118 (4)0.0020 (4)
Oco0.0137 (5)0.0169 (5)0.0114 (5)0.0030 (4)0.0047 (4)0.0007 (4)
Ocm0.0130 (5)0.0183 (5)0.0111 (5)0.0047 (4)0.0015 (4)0.0013 (4)
Odo0.0130 (5)0.0140 (4)0.0088 (5)0.0007 (3)0.0020 (4)0.0011 (3)
Odm0.0127 (5)0.0155 (5)0.0111 (5)0.0002 (4)0.0006 (4)0.0024 (4)
(III_97490) top
Crystal data top
Ca0.283Na0.717Si2.73Al1.27O8γ = 89.3031 (14)°
Mr = 266.75V = 665.59 (2) Å3
Triclinic, C1Z = 4
Hall symbol: -CF(000) = 529
a = 8.1531 (2) ÅDx = 2.662 Mg m3
b = 12.8335 (1) ÅMo Kα radiation, λ = 0.71073 Å
c = 7.1214 (1) ŵ = 1.11 mm1
α = 93.7968 (8)°T = 100 K
β = 116.4428 (12)°
Data collection top
Bruker CCD
diffractometer
Rint = 0.015
Radiation source: X-ray tubeθmax = 30.5°, θmin = 3.2°
Graphite monochromatorh = 119
6466 measured reflectionsk = 1818
2025 independent reflectionsl = 910
1865 reflections with I > 3σ(I)
Refinement top
Refinement on F2130 parameters
R[F2 > 2σ(F2)] = 0.0220 restraints
wR(F2) = 0.08759 constraints
S = 1.78Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0016I2)
2025 reflections(Δ/σ)max = 0.022
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
M2ca0.2729 (2)0.0269 (3)0.1027 (4)0.0120 (11)0.04 (3)
M2na0.2729 (2)0.0269 (3)0.1027 (4)0.0120 (11)0.43 (6)
M1ca0.26680 (15)0.0175 (3)0.1616 (4)0.0294 (8)0.25 (3)
M1na0.26680 (15)0.0175 (3)0.1616 (4)0.0294 (8)0.28 (7)
T1osi0.49237 (5)0.33447 (3)0.21207 (6)0.00824 (15)0.3431
T1msi0.50316 (5)0.31773 (3)0.23291 (6)0.00797 (14)0.815
T2osi0.68803 (5)0.10916 (3)0.31617 (6)0.00752 (14)0.7822
T2msi0.18121 (5)0.37967 (3)0.35733 (6)0.00742 (14)0.7896
T1oal0.49237 (5)0.33447 (3)0.21207 (6)0.00824 (15)0.6568
T1mal0.50316 (5)0.31773 (3)0.23291 (6)0.00797 (14)0.185
T2oal0.68803 (5)0.10916 (3)0.31617 (6)0.00752 (14)0.2178
T2mal0.18121 (5)0.37967 (3)0.35733 (6)0.00742 (14)0.2104
Oa10.49514 (16)0.36924 (8)0.02455 (16)0.0164 (4)
Oa20.58559 (14)0.00645 (7)0.27861 (15)0.0111 (3)
Obo0.81361 (15)0.10651 (8)0.18982 (17)0.0142 (4)
Obm0.31710 (15)0.35092 (9)0.24950 (19)0.0178 (4)
Oco0.48682 (15)0.20523 (9)0.27652 (16)0.0146 (4)
Ocm0.51759 (15)0.18995 (9)0.21920 (16)0.0154 (4)
Odo0.29852 (15)0.39101 (8)0.61378 (16)0.0132 (4)
Odm0.68764 (15)0.36716 (8)0.43236 (17)0.0149 (4)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
M2ca0.0022 (15)0.0198 (17)0.0091 (16)0.0035 (5)0.0005 (8)0.0085 (7)
M2na0.0022 (15)0.0198 (17)0.0091 (16)0.0035 (5)0.0005 (8)0.0085 (7)
M1ca0.0121 (10)0.0487 (15)0.0243 (11)0.0074 (5)0.0081 (6)0.0206 (10)
M1na0.0121 (10)0.0487 (15)0.0243 (11)0.0074 (5)0.0081 (6)0.0206 (10)
T1osi0.0082 (2)0.0105 (2)0.0061 (2)0.00223 (14)0.00314 (15)0.00062 (14)
T1msi0.00770 (19)0.01061 (19)0.00570 (18)0.00233 (13)0.00312 (14)0.00058 (13)
T2osi0.00727 (19)0.00738 (18)0.00744 (19)0.00016 (13)0.00292 (15)0.00004 (13)
T2msi0.00701 (19)0.00821 (18)0.00692 (19)0.00029 (13)0.00296 (15)0.00077 (13)
T1oal0.0082 (2)0.0105 (2)0.0061 (2)0.00223 (14)0.00314 (15)0.00062 (14)
T1mal0.00770 (19)0.01061 (19)0.00570 (18)0.00233 (13)0.00312 (14)0.00058 (13)
T2oal0.00727 (19)0.00738 (18)0.00744 (19)0.00016 (13)0.00292 (15)0.00004 (13)
T2mal0.00701 (19)0.00821 (18)0.00692 (19)0.00029 (13)0.00296 (15)0.00077 (13)
Oa10.0214 (6)0.0203 (5)0.0109 (5)0.0010 (4)0.0100 (5)0.0034 (4)
Oa20.0116 (5)0.0111 (4)0.0100 (5)0.0009 (3)0.0039 (4)0.0017 (3)
Obo0.0159 (5)0.0137 (5)0.0153 (5)0.0009 (4)0.0092 (4)0.0002 (4)
Obm0.0147 (5)0.0195 (5)0.0228 (6)0.0007 (4)0.0121 (5)0.0018 (4)
Oco0.0138 (5)0.0178 (5)0.0119 (5)0.0031 (4)0.0053 (4)0.0007 (4)
Ocm0.0126 (5)0.0177 (5)0.0121 (5)0.0047 (4)0.0026 (4)0.0015 (4)
Odo0.0128 (5)0.0150 (5)0.0090 (5)0.0013 (4)0.0022 (4)0.0011 (4)
Odm0.0125 (5)0.0152 (5)0.0115 (5)0.0002 (4)0.0008 (4)0.0018 (4)
(IV_1974) top
Crystal data top
Ca0.325Na0.675Si2.68Al1.32O8γ = 89.6145 (14)°
Mr = 267.41V = 1331.01 (4) Å3
Triclinic, X1(αβγ)0†Z = 8
q = 0.1107(11)a* + -0.0031(11)b* + -0.3410(10)c*F(000) = 1061
a = 8.1512 (2) ÅDx = 2.669 Mg m3
b = 12.8452 (1) ÅMo Kα radiation, λ = 0.71073 Å
c = 14.2252 (2) ŵ = 1.14 mm1
α = 93.7200 (7)°T = 100 K
β = 116.3894 (11)°
† 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
Rint = 0.079
Radiation source: X-ray tubeθmax = 30.6°, θmin = 2.0°
Graphite monochromatorh = 1111
18692 measured reflectionsk = 1817
6085 independent reflectionsl = 2020
2446 reflections with I > 3σ(I)
Refinement top
Refinement on F2382 parameters
R[F2 > 2σ(F2)] = 0.0280 restraints
wR(F2) = 0.108175 constraints
S = 1.36Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0016I2)
6085 reflections(Δ/σ)max = 0.047
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
M1na0.26654 (10)0.01727 (17)0.08166 (11)0.0319 (6)0.28 (4)
M1ca0.26654 (10)0.01727 (17)0.08166 (11)0.0319 (6)0.23 (2)
M2na0.27247 (11)0.02831 (11)0.05041 (9)0.0129 (7)0.40 (4)
M2ca0.27247 (11)0.02831 (11)0.05041 (9)0.0129 (7)0.092 (3)
T1osi0.49288 (4)0.33498 (2)0.106394 (19)0.00856 (10)0.4058
T1msi0.50313 (3)0.31722 (2)0.116130 (18)0.00888 (9)0.7717
T2osi0.68713 (3)0.108896 (19)0.158155 (18)0.00842 (9)0.7517
T2msi0.18119 (3)0.379337 (19)0.178536 (18)0.00817 (9)0.7509
T1oal0.49288 (4)0.33498 (2)0.106394 (19)0.00856 (10)0.5942
T1mal0.50313 (3)0.31722 (2)0.116130 (18)0.00888 (9)0.2283
T2oal0.68713 (3)0.108896 (19)0.158155 (18)0.00842 (9)0.2483
T2mal0.18119 (3)0.379337 (19)0.178536 (18)0.00817 (9)0.2491
Oa10.49547 (11)0.36920 (6)0.01143 (5)0.0184 (3)
Oa20.58433 (9)0.00704 (5)0.13931 (5)0.0125 (2)
Obo0.81392 (10)0.10584 (6)0.09486 (6)0.0160 (3)
Obm0.31649 (11)0.35112 (6)0.12398 (6)0.0197 (3)
Oco0.48660 (10)0.20695 (6)0.13900 (5)0.0162 (2)
Ocm0.51673 (10)0.18914 (6)0.10856 (5)0.0174 (2)
Odo0.29986 (10)0.39140 (6)0.30729 (5)0.0144 (2)
Odm0.68816 (10)0.36691 (6)0.21591 (6)0.0169 (2)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
M1na0.0131 (7)0.0550 (11)0.0238 (8)0.0082 (3)0.0078 (4)0.0217 (6)
M1ca0.0131 (7)0.0550 (11)0.0238 (8)0.0082 (3)0.0078 (4)0.0217 (6)
M2na0.0045 (9)0.0192 (10)0.0093 (9)0.0031 (3)0.0009 (5)0.0078 (4)
M2ca0.0045 (9)0.0192 (10)0.0093 (9)0.0031 (3)0.0009 (5)0.0078 (4)
T1osi0.00888 (14)0.01090 (14)0.00528 (13)0.00294 (10)0.00255 (10)0.00059 (9)
T1msi0.00899 (13)0.01168 (13)0.00545 (12)0.00260 (9)0.00279 (10)0.00063 (9)
T2osi0.00848 (13)0.00831 (13)0.00731 (13)0.00001 (9)0.00254 (10)0.00010 (9)
T2msi0.00806 (13)0.00886 (13)0.00684 (13)0.00047 (9)0.00260 (10)0.00072 (9)
T1oal0.00888 (14)0.01090 (14)0.00528 (13)0.00294 (10)0.00255 (10)0.00059 (9)
T1mal0.00899 (13)0.01168 (13)0.00545 (12)0.00260 (9)0.00279 (10)0.00063 (9)
T2oal0.00848 (13)0.00831 (13)0.00731 (13)0.00001 (9)0.00254 (10)0.00010 (9)
T2mal0.00806 (13)0.00886 (13)0.00684 (13)0.00047 (9)0.00260 (10)0.00072 (9)
Oa10.0252 (4)0.0219 (4)0.0119 (3)0.0019 (3)0.0111 (3)0.0042 (3)
Oa20.0127 (3)0.0129 (3)0.0103 (3)0.0008 (2)0.0036 (2)0.0016 (2)
Obo0.0189 (4)0.0141 (3)0.0171 (3)0.0002 (3)0.0101 (3)0.0007 (3)
Obm0.0175 (4)0.0204 (4)0.0246 (4)0.0005 (3)0.0129 (3)0.0024 (3)
Oco0.0156 (3)0.0190 (4)0.0130 (3)0.0038 (3)0.0056 (3)0.0009 (3)
Ocm0.0152 (3)0.0203 (4)0.0117 (3)0.0051 (3)0.0018 (3)0.0020 (2)
Odo0.0145 (3)0.0153 (3)0.0097 (3)0.0007 (3)0.0019 (2)0.0011 (2)
Odm0.0143 (3)0.0166 (3)0.0134 (3)0.0006 (3)0.0009 (3)0.0022 (2)
(V_91315c) top
Crystal data top
Ca0.35Na0.65Si2.65Al1.35O8γ = 89.8709 (13)°
Mr = 267.82V = 1330.01 (3) Å3
Triclinic, X1(αβγ)0†Z = 8
q = 0.1019(15)a* + 0.0134(15)b* + -0.3075(14)c*F(000) = 1062
a = 8.1464 (1) ÅDx = 2.675 Mg m3
b = 12.8460 (1) ÅMo Kα radiation, λ = 0.71073 Å
c = 14.2216 (2) ŵ = 1.15 mm1
α = 93.7084 (7)°T = 100 K
β = 116.372 (1)°, colorless
† 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
Rint = 0.100
Radiation source: X-ray tubeθmax = 30.5°, θmin = 1.9°
Graphite monochromatorh = 1111
19588 measured reflectionsk = 1817
6082 independent reflectionsl = 2020
2372 reflections with I > 3σ(I)
Refinement top
Refinement on F2381 parameters
R[F2 > 2σ(F2)] = 0.0310 restraints
wR(F2) = 0.114176 constraints
S = 1.42Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0016I2)
6082 reflections(Δ/σ)max = 0.020
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
M1na0.26611 (11)0.01597 (18)0.08146 (13)0.0346 (6)0.18 (4)
M1ca0.26611 (11)0.01597 (18)0.08146 (13)0.0346 (6)0.28 (2)
M2na0.27238 (11)0.02957 (10)0.04944 (9)0.0096 (6)0.47 (4)
M2ca0.27238 (11)0.02957 (10)0.04944 (9)0.0096 (6)0.067 (4)
T1osi0.49285 (4)0.33589 (2)0.10665 (2)0.00821 (10)0.4437
T1msi0.50326 (4)0.31681 (2)0.11579 (2)0.00834 (10)0.7329
T2osi0.68637 (4)0.10859 (2)0.15815 (2)0.00794 (10)0.7483
T2msi0.18100 (4)0.37899 (2)0.17841 (2)0.00764 (10)0.725
T1oal0.49285 (4)0.33589 (2)0.10665 (2)0.00821 (10)0.5563
T1mal0.50326 (4)0.31681 (2)0.11579 (2)0.00834 (10)0.2671
T2oal0.68637 (4)0.10859 (2)0.15815 (2)0.00794 (10)0.2517
T2mal0.18100 (4)0.37899 (2)0.17841 (2)0.00764 (10)0.275
Oa10.49607 (11)0.36956 (7)0.01099 (6)0.0172 (3)
Oa20.58292 (10)0.00779 (6)0.13891 (5)0.0113 (2)
Obo0.81356 (11)0.10483 (6)0.09482 (6)0.0149 (3)
Obm0.31618 (11)0.35115 (7)0.12313 (7)0.0193 (3)
Oco0.48661 (11)0.20808 (7)0.13973 (6)0.0147 (3)
Ocm0.51552 (11)0.18824 (7)0.10751 (6)0.0167 (3)
Odo0.30053 (10)0.39184 (6)0.30767 (6)0.0132 (2)
Odm0.68958 (11)0.36655 (6)0.21618 (6)0.0163 (3)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
M1na0.0131 (7)0.0581 (12)0.0292 (8)0.0080 (4)0.0096 (4)0.0220 (7)
M1ca0.0131 (7)0.0581 (12)0.0292 (8)0.0080 (4)0.0096 (4)0.0220 (7)
M2na0.0014 (9)0.0148 (9)0.0085 (9)0.0026 (3)0.0005 (5)0.0056 (4)
M2ca0.0014 (9)0.0148 (9)0.0085 (9)0.0026 (3)0.0005 (5)0.0056 (4)
T1osi0.00680 (14)0.01048 (15)0.00720 (14)0.00201 (10)0.00294 (10)0.00091 (10)
T1msi0.00671 (13)0.01138 (15)0.00665 (13)0.00259 (10)0.00273 (10)0.00071 (10)
T2osi0.00621 (13)0.00795 (14)0.00895 (14)0.00014 (10)0.00277 (10)0.00037 (10)
T2msi0.00584 (13)0.00851 (14)0.00833 (14)0.00008 (9)0.00286 (10)0.00116 (10)
T1oal0.00680 (14)0.01048 (15)0.00720 (14)0.00201 (10)0.00294 (10)0.00091 (10)
T1mal0.00671 (13)0.01138 (15)0.00665 (13)0.00259 (10)0.00273 (10)0.00071 (10)
T2oal0.00621 (13)0.00795 (14)0.00895 (14)0.00014 (10)0.00277 (10)0.00037 (10)
T2mal0.00584 (13)0.00851 (14)0.00833 (14)0.00008 (9)0.00286 (10)0.00116 (10)
Oa10.0224 (4)0.0209 (4)0.0117 (4)0.0023 (3)0.0104 (3)0.0038 (3)
Oa20.0099 (3)0.0121 (4)0.0106 (3)0.0008 (3)0.0034 (3)0.0017 (3)
Obo0.0153 (3)0.0131 (4)0.0183 (4)0.0007 (3)0.0094 (3)0.0001 (3)
Obm0.0146 (4)0.0203 (4)0.0263 (4)0.0002 (3)0.0124 (3)0.0021 (3)
Oco0.0125 (3)0.0175 (4)0.0129 (3)0.0027 (3)0.0047 (3)0.0009 (3)
Ocm0.0126 (3)0.0200 (4)0.0130 (4)0.0053 (3)0.0019 (3)0.0018 (3)
Odo0.0118 (3)0.0139 (4)0.0102 (3)0.0007 (3)0.0016 (3)0.0013 (3)
Odm0.0125 (3)0.0167 (4)0.0141 (4)0.0003 (3)0.0012 (3)0.0024 (3)
(VI_91315c-2) top
Crystal data top
Ca0.35Na0.65Si2.65Al1.35O8γ = 89.591 (3)°
Mr = 267.82V = 1330.77 (7) Å3
Triclinic, X1(αβγ)0†Z = 8
q = 0.114720a* + 0.014940b* + -0.330560c*F(000) = 1062
a = 8.1498 (3) ÅDx = 2.675 Mg m3
b = 12.8446 (2) ÅMo Kα radiation, λ = 0.71073 Å
c = 14.2276 (4) ŵ = 1.15 mm1
α = 93.7635 (11)°T = 100 K
β = 116.3988 (14)°, colorless
† 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
Rint = 0.066
Radiation source: X-ray tubeθmax = 30.6°, θmin = 1.9°
Graphite monochromatorh = 1111
19634 measured reflectionsk = 1818
6080 independent reflectionsl = 2020
2263 reflections with I > 3σ(I)
Refinement top
Refinement on F2381 parameters
R[F2 > 2σ(F2)] = 0.0260 restraints
wR(F2) = 0.099176 constraints
S = 1.18Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0016I2)
6080 reflections(Δ/σ)max = 0.026
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
M1na0.26637 (10)0.01740 (15)0.08162 (10)0.0308 (6)0.33 (4)
M1ca0.26637 (10)0.01740 (15)0.08162 (10)0.0308 (6)0.20 (2)
M2na0.27241 (11)0.02887 (10)0.05005 (8)0.0139 (6)0.32 (4)
M2ca0.27241 (11)0.02887 (10)0.05005 (8)0.0139 (6)0.146 (4)
T1osi0.49273 (4)0.33538 (2)0.10627 (2)0.00837 (10)0.3859
T1msi0.50311 (4)0.31739 (2)0.116139 (19)0.00844 (10)0.7734
T2osi0.68674 (4)0.10891 (2)0.15794 (2)0.00790 (10)0.7494
T2msi0.18078 (4)0.37937 (2)0.178578 (19)0.00772 (10)0.7413
T1oal0.49273 (4)0.33538 (2)0.10627 (2)0.00837 (10)0.6141
T1mal0.50311 (4)0.31739 (2)0.116139 (19)0.00844 (10)0.2266
T2oal0.68674 (4)0.10891 (2)0.15794 (2)0.00790 (10)0.2506
T2mal0.18078 (4)0.37937 (2)0.178578 (19)0.00772 (10)0.2587
Oa10.49587 (11)0.36985 (6)0.01173 (5)0.0171 (3)
Oa20.58322 (10)0.00702 (5)0.13901 (5)0.0113 (2)
Obo0.81274 (10)0.10537 (6)0.09440 (6)0.0148 (3)
Obm0.31648 (11)0.35131 (6)0.12408 (7)0.0193 (3)
Oco0.48672 (10)0.20691 (6)0.13906 (6)0.0149 (3)
Ocm0.51614 (11)0.18936 (7)0.10807 (6)0.0163 (3)
Odo0.29965 (10)0.39166 (6)0.30772 (5)0.0133 (2)
Odm0.68845 (11)0.36683 (6)0.21607 (6)0.0159 (3)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
M1na0.0120 (8)0.0537 (11)0.0233 (8)0.0081 (4)0.0080 (4)0.0212 (6)
M1ca0.0120 (8)0.0537 (11)0.0233 (8)0.0081 (4)0.0080 (4)0.0212 (6)
M2na0.0070 (9)0.0202 (9)0.0106 (9)0.0029 (3)0.0014 (5)0.0054 (4)
M2ca0.0070 (9)0.0202 (9)0.0106 (9)0.0029 (3)0.0014 (5)0.0054 (4)
T1osi0.00887 (14)0.01100 (14)0.00524 (12)0.00258 (10)0.00301 (10)0.00117 (10)
T1msi0.00859 (13)0.01193 (14)0.00485 (12)0.00212 (10)0.00302 (10)0.00101 (9)
T2osi0.00813 (13)0.00805 (13)0.00693 (12)0.00048 (9)0.00282 (10)0.00044 (9)
T2msi0.00785 (13)0.00890 (13)0.00621 (12)0.00069 (10)0.00284 (10)0.00127 (9)
T1oal0.00887 (14)0.01100 (14)0.00524 (12)0.00258 (10)0.00301 (10)0.00117 (10)
T1mal0.00859 (13)0.01193 (14)0.00485 (12)0.00212 (10)0.00302 (10)0.00101 (9)
T2oal0.00813 (13)0.00805 (13)0.00693 (12)0.00048 (9)0.00282 (10)0.00044 (9)
T2mal0.00785 (13)0.00890 (13)0.00621 (12)0.00069 (10)0.00284 (10)0.00127 (9)
Oa10.0231 (4)0.0213 (4)0.0100 (3)0.0012 (3)0.0097 (3)0.0038 (3)
Oa20.0124 (3)0.0121 (3)0.0087 (3)0.0015 (3)0.0040 (3)0.0018 (2)
Obo0.0167 (4)0.0134 (3)0.0162 (3)0.0016 (3)0.0091 (3)0.0006 (3)
Obm0.0164 (4)0.0203 (4)0.0247 (4)0.0005 (3)0.0125 (3)0.0012 (3)
Oco0.0144 (4)0.0181 (4)0.0114 (3)0.0033 (3)0.0050 (3)0.0013 (3)
Ocm0.0136 (4)0.0207 (4)0.0102 (3)0.0047 (3)0.0019 (3)0.0019 (3)
Odo0.0134 (3)0.0145 (3)0.0083 (3)0.0014 (3)0.0015 (3)0.0014 (3)
Odm0.0137 (4)0.0164 (4)0.0117 (3)0.0003 (3)0.0005 (3)0.0016 (3)
(VII_T-12-22a) top
Crystal data top
Ca0.4Na0.6Si2.6Al1.4O8γ = 89.7187 (14)°
Mr = 268.62V = 1331.79 (4) Å3
Triclinic, X1(αβγ)0†Z = 8
q = 0.08820(25)a* + 0.02754(25)b* + -0.28556(23)c*F(000) = 1066
a = 8.1535 (2) ÅDx = 2.679 Mg m3
b = 12.8468 (1) ÅMo Kα radiation, λ = 0.71073 Å
c = 14.2222 (2) ŵ = 1.19 mm1
α = 93.6824 (6)°T = 100 K
β = 116.3436 (8)°
† 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
Rint = 0.079
Radiation source: X-ray tubeθmax = 30.5°, θmin = 1.9°
Graphite monochromatorh = 1111
24291 measured reflectionsk = 1818
6100 independent reflectionsl = 2020
3376 reflections with I > 3σ(I)
Refinement top
Refinement on F2384 parameters
R[F2 > 2σ(F2)] = 0.0310 restraints
wR(F2) = 0.110151 constraints
S = 1.39Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0016I2)
6100 reflections(Δ/σ)max = 0.038
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
M1na0.26637 (12)0.0153 (3)0.08091 (18)0.0295 (7)0.6
M1ca0.26637 (12)0.0153 (3)0.08091 (18)0.0295 (7)0.055 (4)
M2ca0.27233 (14)0.02911 (10)0.04926 (10)0.0186 (3)0.345 (4)
T1osi0.49301 (4)0.33547 (3)0.10659 (2)0.00844 (11)0.4012
T1msi0.50308 (4)0.31728 (2)0.11600 (2)0.00833 (11)0.7425
T2osi0.68648 (4)0.10886 (2)0.15814 (2)0.00787 (11)0.7347
T2msi0.18093 (4)0.37924 (2)0.17849 (2)0.00778 (11)0.7217
T1oal0.49301 (4)0.33547 (3)0.10659 (2)0.00844 (11)0.5988
T1mal0.50308 (4)0.31728 (2)0.11600 (2)0.00833 (11)0.2575
T2oal0.68648 (4)0.10886 (2)0.15814 (2)0.00787 (11)0.2653
T2mal0.18093 (4)0.37924 (2)0.17849 (2)0.00778 (11)0.2783
Oa10.49624 (12)0.37007 (7)0.01129 (6)0.0171 (3)
Oa20.58269 (11)0.00737 (6)0.13907 (6)0.0112 (3)
Obo0.81305 (12)0.10522 (7)0.09472 (7)0.0150 (3)
Obm0.31648 (12)0.35164 (8)0.12356 (8)0.0197 (3)
Oco0.48707 (12)0.20735 (7)0.13924 (6)0.0151 (3)
Ocm0.51580 (12)0.18896 (7)0.10804 (6)0.0165 (3)
Odo0.30001 (11)0.39179 (7)0.30763 (6)0.0139 (3)
Odm0.68887 (12)0.36697 (7)0.21589 (7)0.0164 (3)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
M1na0.0050 (4)0.0590 (16)0.0201 (8)0.0071 (5)0.0052 (3)0.0261 (10)
M1ca0.0050 (4)0.0590 (16)0.0201 (8)0.0071 (5)0.0052 (3)0.0261 (10)
M2ca0.0112 (4)0.0259 (6)0.0145 (5)0.0041 (3)0.0027 (3)0.0047 (4)
T1osi0.00796 (15)0.01227 (17)0.00507 (14)0.00203 (11)0.00270 (11)0.00172 (11)
T1msi0.00749 (15)0.01287 (16)0.00457 (14)0.00277 (11)0.00254 (11)0.00131 (10)
T2osi0.00703 (15)0.00918 (15)0.00671 (14)0.00034 (10)0.00238 (11)0.00083 (10)
T2msi0.00686 (15)0.01006 (16)0.00616 (14)0.00000 (11)0.00251 (11)0.00180 (10)
T1oal0.00796 (15)0.01227 (17)0.00507 (14)0.00203 (11)0.00270 (11)0.00172 (11)
T1mal0.00749 (15)0.01287 (16)0.00457 (14)0.00277 (11)0.00254 (11)0.00131 (10)
T2oal0.00703 (15)0.00918 (15)0.00671 (14)0.00034 (10)0.00238 (11)0.00083 (10)
T2mal0.00686 (15)0.01006 (16)0.00616 (14)0.00000 (11)0.00251 (11)0.00180 (10)
Oa10.0223 (5)0.0232 (5)0.0088 (4)0.0019 (4)0.0092 (3)0.0046 (3)
Oa20.0115 (4)0.0128 (4)0.0085 (3)0.0005 (3)0.0035 (3)0.0022 (3)
Obo0.0157 (4)0.0147 (4)0.0166 (4)0.0009 (3)0.0091 (3)0.0007 (3)
Obm0.0154 (4)0.0221 (5)0.0247 (5)0.0006 (3)0.0120 (4)0.0015 (4)
Oco0.0139 (4)0.0193 (4)0.0114 (4)0.0026 (3)0.0048 (3)0.0024 (3)
Ocm0.0135 (4)0.0210 (5)0.0106 (4)0.0052 (3)0.0021 (3)0.0022 (3)
Odo0.0131 (4)0.0164 (4)0.0082 (4)0.0009 (3)0.0009 (3)0.0021 (3)
Odm0.0133 (4)0.0179 (4)0.0112 (4)0.0006 (3)0.0002 (3)0.0013 (3)
(VIII_89GM69) top
Crystal data top
Ca0.41Na0.59Si2.59Al1.41O8γ = 89.647 (3)°
Mr = 268.78V = 1329.95 (7) Å3
Triclinic, X1(αβγ)0†Z = 8
q = 0.08960(13)a* + 0.03030(13)b* + -0.28138(12)c*F(000) = 1066
a = 8.1461 (3) ÅDx = 2.685 Mg m3
b = 12.8414 (2) ÅMo Kα radiation, λ = 0.71073 Å
c = 14.2192 (4) ŵ = 1.19 mm1
α = 93.7316 (13)°T = 100 K
β = 116.3222 (18)°
† 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
Rint = 0.064
Radiation source: X-ray tubeθmax = 33.5°, θmin = 1.9°
Graphite monochromatorh = 1212
24536 measured reflectionsk = 1819
7197 independent reflectionsl = 2121
4501 reflections with I > 3σ(I)
Refinement top
Refinement on F2382 parameters
R[F2 > 2σ(F2)] = 0.0290 restraints
wR(F2) = 0.092151 constraints
S = 1.23Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0016I2)
7197 reflections(Δ/σ)max = 0.031
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
M1na0.26648 (15)0.01168 (17)0.07934 (13)0.0304 (5)0.59
M1ca0.26648 (15)0.01168 (17)0.07934 (13)0.0304 (5)0.078 (2)
M2ca0.27131 (13)0.02940 (9)0.04857 (8)0.0182 (3)0.332 (2)
T1osi0.49339 (4)0.33565 (2)0.10645 (2)0.00807 (9)0.4039
T1msi0.50315 (4)0.31776 (2)0.116197 (19)0.00786 (9)0.7352
T2osi0.68572 (3)0.10897 (2)0.15771 (2)0.00764 (9)0.741
T2msi0.18071 (3)0.37959 (2)0.17867 (2)0.00759 (9)0.7098
T1oal0.49339 (4)0.33565 (2)0.10645 (2)0.00807 (9)0.596
T1mal0.50315 (4)0.31776 (2)0.116197 (19)0.00786 (9)0.2648
T2oal0.68572 (3)0.10897 (2)0.15771 (2)0.00764 (9)0.259
T2mal0.18071 (3)0.37959 (2)0.17867 (2)0.00759 (9)0.2902
Oa10.49729 (11)0.37088 (6)0.01196 (5)0.0157 (3)
Oa20.58128 (9)0.00686 (5)0.13869 (5)0.0105 (2)
Obo0.81174 (10)0.10494 (6)0.09402 (6)0.0139 (2)
Obm0.31641 (10)0.35243 (6)0.12358 (7)0.0189 (3)
Oco0.48688 (10)0.20701 (6)0.13952 (6)0.0141 (2)
Ocm0.51563 (10)0.18936 (6)0.10767 (6)0.0149 (2)
Odo0.30024 (10)0.39254 (6)0.30807 (5)0.0129 (2)
Odm0.68957 (10)0.36678 (6)0.21644 (6)0.0156 (2)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
M1na0.0053 (3)0.0574 (12)0.0224 (7)0.0041 (5)0.0044 (4)0.0267 (7)
M1ca0.0053 (3)0.0574 (12)0.0224 (7)0.0041 (5)0.0044 (4)0.0267 (7)
M2ca0.0100 (4)0.0272 (6)0.0129 (4)0.0052 (3)0.0019 (3)0.0054 (4)
T1osi0.00666 (12)0.01103 (13)0.00602 (12)0.00174 (9)0.00237 (10)0.00034 (10)
T1msi0.00652 (12)0.01132 (13)0.00537 (12)0.00225 (9)0.00241 (9)0.00002 (9)
T2osi0.00598 (12)0.00857 (12)0.00734 (12)0.00013 (9)0.00216 (9)0.00043 (9)
T2msi0.00580 (12)0.00937 (12)0.00699 (12)0.00019 (9)0.00230 (9)0.00053 (9)
T1oal0.00666 (12)0.01103 (13)0.00602 (12)0.00174 (9)0.00237 (10)0.00034 (10)
T1mal0.00652 (12)0.01132 (13)0.00537 (12)0.00225 (9)0.00241 (9)0.00002 (9)
T2oal0.00598 (12)0.00857 (12)0.00734 (12)0.00013 (9)0.00216 (9)0.00043 (9)
T2mal0.00580 (12)0.00937 (12)0.00699 (12)0.00019 (9)0.00230 (9)0.00053 (9)
Oa10.0200 (4)0.0197 (4)0.0094 (3)0.0014 (3)0.0081 (3)0.0021 (3)
Oa20.0096 (3)0.0115 (3)0.0098 (3)0.0005 (2)0.0037 (2)0.0009 (2)
Obo0.0133 (3)0.0132 (3)0.0167 (3)0.0016 (3)0.0083 (3)0.0009 (3)
Obm0.0141 (3)0.0197 (4)0.0263 (4)0.0002 (3)0.0127 (3)0.0032 (3)
Oco0.0120 (3)0.0174 (4)0.0119 (3)0.0024 (3)0.0045 (3)0.0007 (3)
Ocm0.0116 (3)0.0186 (4)0.0106 (3)0.0038 (3)0.0019 (3)0.0024 (3)
Odo0.0114 (3)0.0143 (3)0.0088 (3)0.0008 (3)0.0006 (2)0.0002 (3)
Odm0.0122 (3)0.0161 (4)0.0119 (3)0.0002 (3)0.0003 (3)0.0026 (3)
(IX_SK90-49-1) top
Crystal data top
Ca0.421Na0.559K0.02Si2.58Al1.42O8γ = 89.7779 (13)°
Mr = 269.28V = 1333.22 (3) Å3
Triclinic, X1(αβγ)0†Z = 8
q = 0.08049(12)a* + 0.02925(12)b* + -0.27104(11)c*F(000) = 1068
a = 8.1575 (1) ÅDx = 2.683 Mg m3
b = 12.8532 (1) ÅMo Kα radiation, λ = 0.71073 Å
c = 14.2184 (2) ŵ = 1.21 mm1
α = 93.6631 (6)°T = 100 K
β = 116.3030 (9)°
† 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
Rint = 0.071
Radiation source: X-ray tubeθmax = 30.5°, θmin = 1.9°
Graphite monochromatorh = 1111
24460 measured reflectionsk = 1818
6100 independent reflectionsl = 2020
4169 reflections with I > 3σ(I)
Refinement top
Refinement on F2385 parameters
R[F2 > 2σ(F2)] = 0.0360 restraints
wR(F2) = 0.129178 constraints
S = 1.84Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0016I2)
6100 reflections(Δ/σ)max = 0.047
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
M1na0.26648 (14)0.0160 (3)0.08169 (19)0.0307 (8)0.558 (4)
M1ca0.26648 (14)0.0160 (3)0.08169 (19)0.0307 (8)0.074 (5)
M2k0.27143 (13)0.02950 (9)0.04901 (9)0.0172 (4)0.02
M2ca0.27143 (13)0.02950 (9)0.04901 (9)0.0172 (4)0.348 (7)
T1osi0.49357 (5)0.33560 (3)0.10669 (3)0.00796 (13)0.4074
T1msi0.50309 (5)0.31742 (3)0.11608 (3)0.00822 (13)0.7328
T2osi0.68583 (5)0.10893 (3)0.15796 (3)0.00772 (13)0.7368
T2msi0.18088 (5)0.37940 (3)0.17869 (3)0.00745 (13)0.703
T1oal0.49357 (5)0.33560 (3)0.10669 (3)0.00796 (13)0.5926
T1mal0.50309 (5)0.31742 (3)0.11608 (3)0.00822 (13)0.2672
T2oal0.68583 (5)0.10893 (3)0.15796 (3)0.00772 (13)0.2632
T2mal0.18088 (5)0.37940 (3)0.17869 (3)0.00745 (13)0.297
Oa10.49705 (14)0.37064 (8)0.01136 (7)0.0175 (4)
Oa20.58161 (12)0.00723 (7)0.13909 (7)0.0111 (3)
Obo0.81247 (14)0.10486 (8)0.09436 (8)0.0151 (3)
Obm0.31650 (14)0.35233 (8)0.12323 (9)0.0202 (4)
Oco0.48684 (14)0.20784 (8)0.13969 (7)0.0156 (3)
Ocm0.51505 (14)0.18884 (9)0.10764 (7)0.0173 (3)
Odo0.30031 (13)0.39243 (8)0.30790 (7)0.0138 (3)
Odm0.68929 (14)0.36687 (8)0.21615 (8)0.0164 (3)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
M1na0.0043 (5)0.0644 (18)0.0186 (9)0.0087 (5)0.0048 (4)0.0284 (11)
M1ca0.0043 (5)0.0644 (18)0.0186 (9)0.0087 (5)0.0048 (4)0.0284 (11)
M2k0.0103 (4)0.0236 (6)0.0132 (5)0.0035 (3)0.0019 (3)0.0052 (4)
M2ca0.0103 (4)0.0236 (6)0.0132 (5)0.0035 (3)0.0019 (3)0.0052 (4)
T1osi0.00759 (18)0.01112 (18)0.00477 (17)0.00306 (13)0.00219 (13)0.00189 (12)
T1msi0.00800 (18)0.01200 (18)0.00414 (16)0.00282 (13)0.00215 (13)0.00120 (12)
T2osi0.00746 (18)0.00802 (17)0.00667 (17)0.00007 (12)0.00219 (13)0.00073 (12)
T2msi0.00703 (18)0.00883 (17)0.00593 (17)0.00069 (12)0.00217 (13)0.00190 (12)
T1oal0.00759 (18)0.01112 (18)0.00477 (17)0.00306 (13)0.00219 (13)0.00189 (12)
T1mal0.00800 (18)0.01200 (18)0.00414 (16)0.00282 (13)0.00215 (13)0.00120 (12)
T2oal0.00746 (18)0.00802 (17)0.00667 (17)0.00007 (12)0.00219 (13)0.00073 (12)
T2mal0.00703 (18)0.00883 (17)0.00593 (17)0.00069 (12)0.00217 (13)0.00190 (12)
Oa10.0227 (5)0.0236 (5)0.0092 (4)0.0013 (4)0.0093 (4)0.0049 (4)
Oa20.0121 (4)0.0114 (4)0.0092 (4)0.0007 (3)0.0039 (3)0.0024 (3)
Obo0.0168 (5)0.0135 (4)0.0176 (5)0.0014 (4)0.0099 (4)0.0009 (3)
Obm0.0162 (5)0.0194 (5)0.0280 (5)0.0004 (4)0.0132 (4)0.0022 (4)
Oco0.0152 (5)0.0192 (5)0.0118 (4)0.0042 (4)0.0051 (4)0.0026 (3)
Ocm0.0145 (5)0.0212 (5)0.0112 (4)0.0060 (4)0.0016 (4)0.0026 (3)
Odo0.0137 (4)0.0151 (4)0.0083 (4)0.0018 (3)0.0008 (3)0.0022 (3)
Odm0.0132 (5)0.0169 (5)0.0119 (4)0.0009 (4)0.0007 (4)0.0013 (3)
(X_7144) top
Crystal data top
Ca0.44Na0.56Si2.56Al1.44O8γ = 89.7061 (13)°
Mr = 269.26V = 1330.72 (3) Å3
Triclinic, X1(αβγ)0†Z = 8
q = 0.08253(8)a* + 0.03711(8)b* + -0.26220(8)c*F(000) = 1068
a = 8.1521 (1) ÅDx = 2.688 Mg m3
b = 12.8420 (1) ÅMo Kα radiation, λ = 0.71073 Å
c = 14.2160 (2) ŵ = 1.21 mm1
α = 93.7116 (5)°T = 100 K
β = 116.3201 (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 top
Bruker CCD
diffractometer
Rint = 0.068
Radiation source: X-ray tubeθmax = 30.5°, θmin = 1.9°
Graphite monochromatorh = 1111
40601 measured reflectionsk = 1818
10141 independent reflectionsl = 2020
5391 reflections with I > 3σ(I)
Refinement top
Refinement on F2640 parameters
R[F2 > 2σ(F2)] = 0.0270 restraints
wR(F2) = 0.090251 constraints
S = 1.14Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0016I2)
10141 reflections(Δ/σ)max = 0.050
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
M1na0.26691 (12)0.0133 (3)0.0799 (2)0.0272 (4)0.56
M1ca0.26691 (12)0.0133 (3)0.0799 (2)0.0272 (4)0.096 (5)
M2ca0.27128 (12)0.02852 (10)0.04930 (8)0.0191 (3)0.344 (5)
T1osi0.49351 (3)0.335809 (16)0.106574 (16)0.00700 (8)0.3856
T1msi0.50310 (3)0.317680 (16)0.116133 (15)0.00695 (7)0.7318
T2osi0.68567 (3)0.108922 (15)0.157809 (15)0.00668 (7)0.7396
T2msi0.18079 (3)0.379506 (15)0.178704 (15)0.00658 (7)0.703
T1oal0.49351 (3)0.335809 (16)0.106574 (16)0.00700 (8)0.6144
T1mal0.50310 (3)0.317680 (16)0.116133 (15)0.00695 (7)0.2682
T2oal0.68567 (3)0.108922 (15)0.157809 (15)0.00668 (7)0.2604
T2mal0.18079 (3)0.379506 (15)0.178704 (15)0.00658 (7)0.297
Oa10.49723 (8)0.37100 (4)0.01170 (4)0.0149 (2)
Oa20.58112 (7)0.00709 (4)0.13878 (4)0.00969 (18)
Obo0.81215 (8)0.10488 (4)0.09425 (4)0.0131 (2)
Obm0.31663 (8)0.35239 (5)0.12338 (5)0.0180 (2)
Oco0.48713 (8)0.20752 (5)0.13963 (4)0.01305 (19)
Ocm0.51501 (8)0.18917 (5)0.10754 (4)0.01431 (19)
Odo0.30013 (8)0.39262 (4)0.30785 (4)0.01227 (19)
Odm0.68961 (8)0.36679 (5)0.21658 (4)0.01478 (19)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
M1na0.0053 (3)0.0502 (9)0.0204 (7)0.0028 (3)0.0041 (3)0.0243 (6)
M1ca0.0053 (3)0.0502 (9)0.0204 (7)0.0028 (3)0.0041 (3)0.0243 (6)
M2ca0.0110 (3)0.0265 (7)0.0148 (4)0.0064 (3)0.0024 (3)0.0073 (4)
T1osi0.00686 (11)0.00927 (10)0.00522 (10)0.00057 (7)0.00295 (8)0.00070 (7)
T1msi0.00695 (10)0.00973 (10)0.00441 (10)0.00356 (7)0.00282 (8)0.00015 (7)
T2osi0.00640 (10)0.00656 (10)0.00679 (10)0.00111 (7)0.00278 (8)0.00035 (7)
T2msi0.00631 (10)0.00742 (10)0.00617 (10)0.00115 (7)0.00290 (8)0.00070 (7)
T1oal0.00686 (11)0.00927 (10)0.00522 (10)0.00057 (7)0.00295 (8)0.00070 (7)
T1mal0.00695 (10)0.00973 (10)0.00441 (10)0.00356 (7)0.00282 (8)0.00015 (7)
T2oal0.00640 (10)0.00656 (10)0.00679 (10)0.00111 (7)0.00278 (8)0.00035 (7)
T2mal0.00631 (10)0.00742 (10)0.00617 (10)0.00115 (7)0.00290 (8)0.00070 (7)
Oa10.0202 (3)0.0191 (3)0.0084 (3)0.0028 (2)0.0088 (2)0.0029 (2)
Oa20.0104 (3)0.0100 (2)0.0086 (2)0.00097 (19)0.0041 (2)0.00137 (18)
Obo0.0139 (3)0.0121 (3)0.0155 (3)0.0003 (2)0.0088 (2)0.0006 (2)
Obm0.0143 (3)0.0183 (3)0.0251 (3)0.0016 (2)0.0127 (2)0.0026 (2)
Oco0.0125 (3)0.0158 (3)0.0107 (3)0.0012 (2)0.0050 (2)0.0009 (2)
Ocm0.0124 (3)0.0167 (3)0.0106 (3)0.0052 (2)0.0026 (2)0.0024 (2)
Odo0.0121 (3)0.0129 (2)0.0083 (2)0.0002 (2)0.0013 (2)0.00080 (19)
Odm0.0126 (3)0.0145 (3)0.0110 (3)0.0018 (2)0.0001 (2)0.0022 (2)
(XI_H4-04-2) top
Crystal data top
Ca0.44Na0.535K0.025Si2.56Al1.44O8γ = 89.6408 (13)°
Mr = 269.66V = 1334.23 (3) Å3
Triclinic, X1(αβγ)0†Z = 8
q = 0.07452(9)a* + 0.04090(9)b* + -0.25442(8)c*F(000) = 1070
a = 8.1635 (1) ÅDx = 2.685 Mg m3
b = 12.8484 (1) ÅMo Kα radiation, λ = 0.71073 Å
c = 14.2250 (2) ŵ = 1.22 mm1
α = 93.6296 (5)°T = 100 K
β = 116.3242 (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 top
Bruker CCD
diffractometer
Rint = 0.063
Radiation source: X-ray tubeθmax = 30.5°, θmin = 1.9°
Graphite monochromatorh = 1111
40766 measured reflectionsk = 1818
10167 independent reflectionsl = 2020
4959 reflections with I > 3σ(I)
Refinement top
Refinement on F2640 parameters
R[F2 > 2σ(F2)] = 0.0260 restraints
wR(F2) = 0.086297 constraints
S = 1.01Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0016I2)
10167 reflections(Δ/σ)max = 0.045
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
M1na0.26792 (14)0.0132 (3)0.0797 (3)0.0245 (5)0.535
M1ca0.26792 (14)0.0132 (3)0.0797 (3)0.0245 (5)0.128 (8)
M2k0.27018 (17)0.02671 (16)0.04989 (12)0.0227 (5)0.025
M2ca0.27018 (17)0.02671 (16)0.04989 (12)0.0227 (5)0.312 (8)
T1osi0.49351 (3)0.335155 (17)0.106599 (16)0.00796 (8)0.3697
T1msi0.50316 (3)0.317826 (16)0.116186 (16)0.00780 (7)0.7332
T2osi0.68626 (3)0.109207 (16)0.158054 (16)0.00761 (7)0.745
T2msi0.18128 (3)0.379655 (16)0.178578 (16)0.00757 (7)0.7121
T1oal0.49351 (3)0.335155 (17)0.106599 (16)0.00796 (8)0.6303
T1mal0.50316 (3)0.317826 (16)0.116186 (16)0.00780 (7)0.2668
T2oal0.68626 (3)0.109207 (16)0.158054 (16)0.00761 (7)0.255
T2mal0.18128 (3)0.379655 (16)0.178578 (16)0.00757 (7)0.2879
Oa10.49711 (8)0.37074 (5)0.01161 (4)0.0160 (2)
Oa20.58224 (7)0.00667 (4)0.13907 (4)0.01091 (18)
Obo0.81214 (8)0.10569 (5)0.09450 (5)0.0141 (2)
Obm0.31664 (8)0.35256 (5)0.12342 (5)0.0192 (2)
Oco0.48682 (8)0.20668 (5)0.13918 (4)0.0142 (2)
Ocm0.51567 (8)0.18944 (5)0.10814 (4)0.0154 (2)
Odo0.30020 (8)0.39228 (5)0.30770 (4)0.01350 (19)
Odm0.68928 (8)0.36721 (5)0.21618 (5)0.0155 (2)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
M1na0.0052 (3)0.0448 (10)0.0175 (8)0.0019 (3)0.0024 (3)0.0203 (7)
M1ca0.0052 (3)0.0448 (10)0.0175 (8)0.0019 (3)0.0024 (3)0.0203 (7)
M2k0.0117 (4)0.0319 (10)0.0172 (6)0.0061 (4)0.0014 (3)0.0099 (6)
M2ca0.0117 (4)0.0319 (10)0.0172 (6)0.0061 (4)0.0014 (3)0.0099 (6)
T1osi0.00694 (10)0.01101 (11)0.00530 (10)0.00089 (8)0.00208 (8)0.00102 (8)
T1msi0.00694 (10)0.01105 (11)0.00479 (10)0.00351 (7)0.00209 (7)0.00054 (7)
T2osi0.00656 (10)0.00807 (10)0.00696 (10)0.00103 (7)0.00195 (8)0.00000 (7)
T2msi0.00648 (10)0.00884 (10)0.00648 (10)0.00090 (7)0.00197 (8)0.00119 (7)
T1oal0.00694 (10)0.01101 (11)0.00530 (10)0.00089 (8)0.00208 (8)0.00102 (8)
T1mal0.00694 (10)0.01105 (11)0.00479 (10)0.00351 (7)0.00209 (7)0.00054 (7)
T2oal0.00656 (10)0.00807 (10)0.00696 (10)0.00103 (7)0.00195 (8)0.00000 (7)
T2mal0.00648 (10)0.00884 (10)0.00648 (10)0.00090 (7)0.00197 (8)0.00119 (7)
Oa10.0211 (3)0.0210 (3)0.0083 (3)0.0026 (2)0.0084 (2)0.0035 (2)
Oa20.0110 (2)0.0114 (3)0.0092 (2)0.00058 (19)0.0033 (2)0.0017 (2)
Obo0.0136 (3)0.0143 (3)0.0163 (3)0.0004 (2)0.0084 (2)0.0000 (2)
Obm0.0146 (3)0.0199 (3)0.0267 (3)0.0016 (2)0.0129 (3)0.0024 (3)
Oco0.0126 (3)0.0179 (3)0.0114 (3)0.0014 (2)0.0045 (2)0.0012 (2)
Ocm0.0129 (3)0.0176 (3)0.0110 (3)0.0056 (2)0.0016 (2)0.0023 (2)
Odo0.0127 (3)0.0146 (3)0.0087 (3)0.0005 (2)0.0006 (2)0.0014 (2)
Odm0.0126 (3)0.0156 (3)0.0111 (3)0.0018 (2)0.0009 (2)0.0017 (2)
(XII_91413b) top
Crystal data top
Ca0.49Na0.51Si2.51Al1.49O8γ = 89.913 (2)°
Mr = 270.06V = 1332.38 (4) Å3
Triclinic, X1(αβγ)0†Z = 8
q = 0.06648(7)a* + 0.05366(7)b* + -0.22840(7)c*F(000) = 1070
a = 8.1571 (2) ÅDx = 2.693 Mg m3
b = 12.8473 (1) ÅMo Kα radiation, λ = 0.71073 Å
c = 14.2116 (2) ŵ = 1.24 mm1
α = 93.6714 (8)°T = 100 K
β = 116.2516 (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 top
Bruker CCD
diffractometer
Rint = 0.060
Radiation source: X-ray tubeθmax = 30.5°, θmin = 1.9°
Graphite monochromatorh = 1111
39854 measured reflectionsk = 1818
10110 independent reflectionsl = 2020
6022 reflections with I > 3σ(I)
Refinement top
Refinement on F2640 parameters
R[F2 > 2σ(F2)] = 0.0300 restraints
wR(F2) = 0.099251 constraints
S = 1.32Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0016I2)
10110 reflections(Δ/σ)max = 0.045
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
M1na0.26694 (12)0.0131 (3)0.0809 (2)0.0264 (5)0.51
M1ca0.26694 (12)0.0131 (3)0.0809 (2)0.0264 (5)0.124 (5)
M2ca0.27129 (11)0.02957 (7)0.04822 (7)0.0183 (3)0.366 (5)
T1osi0.49368 (3)0.336221 (17)0.106816 (17)0.00789 (8)0.4162
T1msi0.50304 (3)0.317329 (16)0.115940 (16)0.00785 (8)0.7033
T2osi0.68538 (3)0.108696 (16)0.157902 (17)0.00779 (8)0.7199
T2msi0.18069 (3)0.379129 (16)0.178618 (17)0.00758 (8)0.6707
T1oal0.49368 (3)0.336221 (17)0.106816 (17)0.00789 (8)0.5838
T1mal0.50304 (3)0.317329 (16)0.115940 (16)0.00785 (8)0.2967
T2oal0.68538 (3)0.108696 (16)0.157902 (17)0.00779 (8)0.2801
T2mal0.18069 (3)0.379129 (16)0.178618 (17)0.00758 (8)0.3293
Odm0.68988 (9)0.36687 (5)0.21624 (5)0.0165 (2)
Oa20.58030 (8)0.00760 (4)0.13875 (4)0.0106 (2)
Odo0.30090 (8)0.39270 (5)0.30826 (5)0.0136 (2)
Oa10.49744 (9)0.37119 (5)0.01133 (5)0.0159 (2)
Obm0.31610 (9)0.35230 (5)0.12272 (6)0.0194 (2)
Obo0.81212 (8)0.10411 (5)0.09412 (5)0.0144 (2)
Ocm0.51468 (8)0.18853 (5)0.10704 (5)0.0151 (2)
Oco0.48741 (8)0.20847 (5)0.13993 (5)0.0140 (2)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
M1na0.0061 (3)0.0488 (9)0.0197 (8)0.0049 (3)0.0045 (3)0.0218 (6)
M1ca0.0061 (3)0.0488 (9)0.0197 (8)0.0049 (3)0.0045 (3)0.0218 (6)
M2ca0.0110 (3)0.0249 (6)0.0144 (4)0.0043 (3)0.0024 (2)0.0068 (3)
T1osi0.00773 (11)0.00970 (11)0.00644 (11)0.00257 (8)0.00326 (9)0.00093 (8)
T1msi0.00799 (11)0.00992 (11)0.00567 (11)0.00155 (8)0.00306 (8)0.00055 (8)
T2osi0.00738 (11)0.00711 (10)0.00843 (12)0.00087 (8)0.00316 (9)0.00007 (8)
T2msi0.00710 (11)0.00785 (10)0.00769 (12)0.00078 (8)0.00310 (9)0.00115 (8)
T1oal0.00773 (11)0.00970 (11)0.00644 (11)0.00257 (8)0.00326 (9)0.00093 (8)
T1mal0.00799 (11)0.00992 (11)0.00567 (11)0.00155 (8)0.00306 (8)0.00055 (8)
T2oal0.00738 (11)0.00711 (10)0.00843 (12)0.00087 (8)0.00316 (9)0.00007 (8)
T2mal0.00710 (11)0.00785 (10)0.00769 (12)0.00078 (8)0.00310 (9)0.00115 (8)
Odm0.0135 (3)0.0156 (3)0.0131 (3)0.0000 (2)0.0003 (2)0.0020 (2)
Oa20.0111 (3)0.0103 (3)0.0103 (3)0.0013 (2)0.0044 (2)0.0021 (2)
Odo0.0133 (3)0.0137 (3)0.0098 (3)0.0019 (2)0.0014 (2)0.0013 (2)
Oa10.0220 (3)0.0191 (3)0.0091 (3)0.0000 (2)0.0090 (2)0.0021 (2)
Obm0.0154 (3)0.0189 (3)0.0278 (3)0.0006 (2)0.0136 (3)0.0031 (2)
Obo0.0148 (3)0.0128 (3)0.0180 (3)0.0024 (2)0.0096 (2)0.0008 (2)
Ocm0.0133 (3)0.0163 (3)0.0120 (3)0.0037 (2)0.0026 (2)0.0019 (2)
Oco0.0137 (3)0.0158 (3)0.0126 (3)0.0036 (2)0.0058 (2)0.0008 (2)
 

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