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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 An
21 to An
49 (An is anorthite, CaAl
2Si
2O
8), 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,
e2 and
e1, with an obviously increasing trend in the ordering states of the structures. The phase transitions from
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 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 An
44–An
45, 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 (δ
h, δ
k and δ
l) 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
are illustrated with a local phase diagram, and schematic free energy curves at different temperatures are provided.
Supporting information
| 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 |
| Structure factor file (CIF format) https://doi.org/10.1107/S2052520617010976/dk5059II_Gem29sup2.hkl Contains datablock II_Gem29 |
| Structure factor file (CIF format) https://doi.org/10.1107/S2052520617010976/dk5059I_7133sup3.hkl Contains datablock I_7133 |
| Structure factor file (CIF format) https://doi.org/10.1107/S2052520617010976/dk5059III_97490sup4.hkl Contains datablock III_97490 |
| Structure factor file (CIF format) https://doi.org/10.1107/S2052520617010976/dk5059IV_1974sup5.hkl Contains datablock IV_1974 |
| Structure factor file (CIF format) https://doi.org/10.1107/S2052520617010976/dk5059V_91315csup6.hkl Contains datablock V_91315c |
| Structure factor file (CIF format) https://doi.org/10.1107/S2052520617010976/dk5059VI_91315c-2sup7.hkl Contains datablock I |
| Structure factor file (CIF format) https://doi.org/10.1107/S2052520617010976/dk5059VII_T-12-22asup8.hkl Contains datablock VI_T-12-22a |
| Structure factor file (CIF format) https://doi.org/10.1107/S2052520617010976/dk5059VIII_89GM69sup9.hkl Contains datablock VII_89GM69 |
| Structure factor file (CIF format) https://doi.org/10.1107/S2052520617010976/dk5059IX_SK90-49-1sup10.hkl Contains datablock VIII_SK90-49-1 |
| Structure factor file (CIF format) https://doi.org/10.1107/S2052520617010976/dk5059X_7144sup11.hkl Contains datablock IX_7144 |
| Structure factor file (CIF format) https://doi.org/10.1107/S2052520617010976/dk5059XI_H4-04-2sup12.hkl Contains datablock X_H4-04-2 |
| Structure factor file (CIF format) https://doi.org/10.1107/S2052520617010976/dk5059XII_91413bsup13.hkl Contains datablock XI_91413b |
| Portable Document Format (PDF) file https://doi.org/10.1107/S2052520617010976/dk5059sup14.pdf Supplementary material |
| 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
Crystal data top
Ca0.207Na0.793Si2.79Al1.21O8 | γ = 89.0357 (13)° |
Mr = 265.53 | V = 664.52 (1) Å3 |
Triclinic, C1 | Z = 4 |
Hall symbol: -C | F(000) = 527 |
a = 8.1434 (1) Å | Dx = 2.654 Mg m−3 |
b = 12.8240 (1) Å | Mo Kα radiation, λ = 0.71073 Å |
c = 7.1289 (1) Å | µ = 1.06 mm−1 |
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 tube | θmax = 30.5°, θmin = 3.2° |
Graphite monochromator | h = −11→11 |
6371 measured reflections | k = −18→15 |
2017 independent reflections | l = −10→10 |
1913 reflections with I > 3σ(I) | |
Refinement top
Refinement on F2 | 130 parameters |
R[F2 > 2σ(F2)] = 0.021 | 0 restraints |
wR(F2) = 0.092 | 50 constraints |
S = 2.01 | Weighting 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 | x | y | z | Uiso*/Ueq | Occ. (<1) |
M2na | 0.2742 (3) | 0.0274 (4) | 0.1022 (5) | 0.0185 (7) | 0.043 (12) |
M2ca | 0.2742 (3) | 0.0274 (4) | 0.1022 (5) | 0.0185 (7) | 0.207 (4) |
M1na | 0.26639 (13) | −0.0145 (3) | 0.1566 (4) | 0.0259 (7) | 0.749 (12) |
T1osi | 0.49211 (5) | 0.33412 (3) | −0.21125 (6) | 0.00733 (15) | 0.2768 |
T1msi | 0.50327 (5) | 0.31813 (3) | 0.23367 (5) | 0.00713 (14) | 0.8574 |
T2osi | 0.68850 (4) | 0.10924 (3) | 0.31559 (5) | 0.00677 (14) | 0.8199 |
T2msi | 0.18116 (4) | 0.38002 (3) | 0.35806 (5) | 0.00668 (14) | 0.8359 |
T1oal | 0.49211 (5) | 0.33412 (3) | −0.21125 (6) | 0.00733 (15) | 0.7232 |
T1mal | 0.50327 (5) | 0.31813 (3) | 0.23367 (5) | 0.00713 (14) | 0.1426 |
T2oal | 0.68850 (4) | 0.10924 (3) | 0.31559 (5) | 0.00677 (14) | 0.1801 |
T2mal | 0.18116 (4) | 0.38002 (3) | 0.35806 (5) | 0.00668 (14) | 0.1641 |
Oa1 | 0.49504 (13) | 0.36921 (8) | 0.02617 (15) | 0.0145 (4) | |
Oa2 | 0.58665 (12) | −0.00596 (7) | 0.27893 (14) | 0.0102 (3) | |
Obo | 0.81338 (13) | 0.10685 (8) | 0.18986 (16) | 0.0127 (3) | |
Obm | 0.31774 (13) | 0.35071 (8) | 0.25126 (18) | 0.0160 (4) | |
Oco | 0.48706 (14) | 0.20398 (9) | −0.27579 (15) | 0.0132 (3) | |
Ocm | 0.51838 (13) | 0.19061 (8) | 0.22015 (15) | 0.0136 (3) | |
Odo | 0.29704 (13) | 0.39113 (8) | 0.61279 (15) | 0.0120 (3) | |
Odm | 0.68728 (13) | 0.36710 (8) | 0.43375 (15) | 0.0132 (3) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
M2na | 0.0096 (7) | 0.0271 (13) | 0.0150 (8) | 0.0027 (6) | 0.0034 (5) | −0.0067 (9) |
M2ca | 0.0096 (7) | 0.0271 (13) | 0.0150 (8) | 0.0027 (6) | 0.0034 (5) | −0.0067 (9) |
M1na | 0.0050 (4) | 0.0464 (15) | 0.0217 (8) | −0.0070 (4) | 0.0051 (4) | −0.0248 (10) |
T1osi | 0.00692 (19) | 0.0095 (2) | 0.0055 (2) | −0.00204 (13) | 0.00261 (14) | 0.00005 (14) |
T1msi | 0.00652 (18) | 0.0097 (2) | 0.00517 (19) | 0.00189 (13) | 0.00265 (13) | 0.00043 (13) |
T2osi | 0.00600 (18) | 0.0067 (2) | 0.00681 (19) | −0.00012 (12) | 0.00222 (14) | −0.00008 (13) |
T2msi | 0.00580 (18) | 0.0076 (2) | 0.00629 (19) | −0.00018 (12) | 0.00241 (14) | 0.00035 (13) |
T1oal | 0.00692 (19) | 0.0095 (2) | 0.0055 (2) | −0.00204 (13) | 0.00261 (14) | 0.00005 (14) |
T1mal | 0.00652 (18) | 0.0097 (2) | 0.00517 (19) | 0.00189 (13) | 0.00265 (13) | 0.00043 (13) |
T2oal | 0.00600 (18) | 0.0067 (2) | 0.00681 (19) | −0.00012 (12) | 0.00222 (14) | −0.00008 (13) |
T2mal | 0.00580 (18) | 0.0076 (2) | 0.00629 (19) | −0.00018 (12) | 0.00241 (14) | 0.00035 (13) |
Oa1 | 0.0181 (5) | 0.0171 (5) | 0.0108 (5) | 0.0006 (4) | 0.0086 (4) | 0.0025 (4) |
Oa2 | 0.0101 (4) | 0.0102 (5) | 0.0094 (4) | −0.0007 (3) | 0.0036 (3) | 0.0012 (3) |
Obo | 0.0137 (4) | 0.0126 (5) | 0.0135 (5) | −0.0007 (3) | 0.0076 (4) | 0.0002 (4) |
Obm | 0.0128 (4) | 0.0180 (5) | 0.0203 (5) | 0.0007 (4) | 0.0105 (4) | −0.0017 (4) |
Oco | 0.0119 (4) | 0.0160 (5) | 0.0109 (5) | −0.0028 (3) | 0.0042 (4) | −0.0002 (4) |
Ocm | 0.0110 (4) | 0.0151 (5) | 0.0114 (5) | 0.0034 (3) | 0.0024 (4) | −0.0008 (4) |
Odo | 0.0112 (4) | 0.0137 (5) | 0.0082 (4) | −0.0007 (3) | 0.0018 (3) | 0.0002 (3) |
Odm | 0.0111 (4) | 0.0139 (5) | 0.0098 (4) | −0.0005 (3) | 0.0006 (4) | −0.0017 (4) |
Crystal data top
Ca0.256Na0.744Si2.74Al1.26O8 | γ = 89.5101 (13)° |
Mr = 266.31 | V = 664.93 (2) Å3 |
Triclinic, C1 | Z = 4 |
Hall symbol: -C | F(000) = 528 |
a = 8.1447 (1) Å | Dx = 2.660 Mg m−3 |
b = 12.8379 (1) Å | Mo Kα radiation, λ = 0.71073 Å |
c = 7.1193 (1) Å | µ = 1.09 mm−1 |
α = 93.7922 (7)° | T = 100 K |
β = 116.4342 (10)° | |
Data collection top
Bruker CCD diffractometer | Rint = 0.013 |
Radiation source: X-ray tube | θmax = 30.5°, θmin = 3.2° |
Graphite monochromator | h = −11→11 |
6402 measured reflections | k = −18→18 |
2022 independent reflections | l = −10→10 |
1911 reflections with I > 3σ(I) | |
Refinement top
Refinement on F2 | 130 parameters |
R[F2 > 2σ(F2)] = 0.022 | 0 restraints |
wR(F2) = 0.095 | 59 constraints |
S = 2.06 | Weighting 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 | x | y | z | Uiso*/Ueq | Occ. (<1) |
M2ca | 0.27294 (18) | 0.02855 (17) | 0.1006 (3) | 0.0098 (10) | 0.04 (3) |
M2na | 0.27294 (18) | 0.02855 (17) | 0.1006 (3) | 0.0098 (10) | 0.43 (5) |
M1ca | 0.26638 (14) | −0.0167 (2) | 0.1615 (3) | 0.0310 (8) | 0.21 (3) |
M1na | 0.26638 (14) | −0.0167 (2) | 0.1615 (3) | 0.0310 (8) | 0.31 (7) |
T1osi | 0.49252 (5) | 0.33510 (3) | −0.21238 (6) | 0.00799 (15) | 0.3841 |
T1msi | 0.50329 (5) | 0.31743 (3) | 0.23261 (5) | 0.00800 (14) | 0.7967 |
T2osi | 0.68730 (5) | 0.10885 (3) | 0.31598 (5) | 0.00746 (14) | 0.783 |
T2msi | 0.18106 (5) | 0.37943 (3) | 0.35734 (5) | 0.00731 (14) | 0.7763 |
T1oal | 0.49252 (5) | 0.33510 (3) | −0.21238 (6) | 0.00799 (15) | 0.6159 |
T1mal | 0.50329 (5) | 0.31743 (3) | 0.23261 (5) | 0.00800 (14) | 0.2033 |
T2oal | 0.68730 (5) | 0.10885 (3) | 0.31598 (5) | 0.00746 (14) | 0.217 |
T2mal | 0.18106 (5) | 0.37943 (3) | 0.35734 (5) | 0.00731 (14) | 0.2237 |
Oa1 | 0.49571 (14) | 0.36919 (8) | 0.02410 (15) | 0.0165 (4) | |
Oa2 | 0.58470 (13) | −0.00693 (7) | 0.27829 (14) | 0.0110 (3) | |
Obo | 0.81350 (14) | 0.10582 (8) | 0.18946 (16) | 0.0142 (4) | |
Obm | 0.31669 (14) | 0.35083 (8) | 0.24855 (18) | 0.0177 (4) | |
Oco | 0.48667 (14) | 0.20635 (8) | −0.27808 (15) | 0.0143 (3) | |
Ocm | 0.51677 (14) | 0.18928 (9) | 0.21771 (15) | 0.0157 (4) | |
Odo | 0.29910 (14) | 0.39145 (8) | 0.61431 (15) | 0.0130 (3) | |
Odm | 0.68827 (14) | 0.36682 (8) | 0.43279 (16) | 0.0150 (3) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
M2ca | 0.0022 (14) | 0.0161 (15) | 0.0067 (14) | 0.0029 (4) | −0.0010 (7) | −0.0073 (6) |
M2na | 0.0022 (14) | 0.0161 (15) | 0.0067 (14) | 0.0029 (4) | −0.0010 (7) | −0.0073 (6) |
M1ca | 0.0114 (10) | 0.0519 (14) | 0.0258 (11) | −0.0078 (5) | 0.0079 (6) | −0.0223 (9) |
M1na | 0.0114 (10) | 0.0519 (14) | 0.0258 (11) | −0.0078 (5) | 0.0079 (6) | −0.0223 (9) |
T1osi | 0.0079 (2) | 0.0098 (2) | 0.0059 (2) | −0.00226 (14) | 0.00276 (15) | 0.00069 (14) |
T1msi | 0.00787 (19) | 0.01043 (19) | 0.00547 (19) | 0.00241 (13) | 0.00277 (15) | 0.00090 (13) |
T2osi | 0.00738 (19) | 0.00687 (18) | 0.00725 (19) | −0.00012 (13) | 0.00249 (15) | 0.00021 (13) |
T2msi | 0.00689 (19) | 0.00788 (19) | 0.0068 (2) | −0.00027 (13) | 0.00263 (15) | 0.00082 (13) |
T1oal | 0.0079 (2) | 0.0098 (2) | 0.0059 (2) | −0.00226 (14) | 0.00276 (15) | 0.00069 (14) |
T1mal | 0.00787 (19) | 0.01043 (19) | 0.00547 (19) | 0.00241 (13) | 0.00277 (15) | 0.00090 (13) |
T2oal | 0.00738 (19) | 0.00687 (18) | 0.00725 (19) | −0.00012 (13) | 0.00249 (15) | 0.00021 (13) |
T2mal | 0.00689 (19) | 0.00788 (19) | 0.0068 (2) | −0.00027 (13) | 0.00263 (15) | 0.00082 (13) |
Oa1 | 0.0212 (5) | 0.0198 (5) | 0.0114 (5) | 0.0013 (4) | 0.0095 (4) | 0.0034 (4) |
Oa2 | 0.0116 (4) | 0.0106 (4) | 0.0095 (4) | −0.0013 (3) | 0.0034 (4) | 0.0018 (3) |
Obo | 0.0164 (5) | 0.0125 (4) | 0.0154 (5) | −0.0005 (4) | 0.0088 (4) | 0.0003 (4) |
Obm | 0.0155 (5) | 0.0187 (5) | 0.0222 (5) | 0.0006 (4) | 0.0118 (4) | −0.0020 (4) |
Oco | 0.0137 (5) | 0.0169 (5) | 0.0114 (5) | −0.0030 (4) | 0.0047 (4) | 0.0007 (4) |
Ocm | 0.0130 (5) | 0.0183 (5) | 0.0111 (5) | 0.0047 (4) | 0.0015 (4) | −0.0013 (4) |
Odo | 0.0130 (5) | 0.0140 (4) | 0.0088 (5) | −0.0007 (3) | 0.0020 (4) | 0.0011 (3) |
Odm | 0.0127 (5) | 0.0155 (5) | 0.0111 (5) | −0.0002 (4) | 0.0006 (4) | −0.0024 (4) |
Crystal data top
Ca0.283Na0.717Si2.73Al1.27O8 | γ = 89.3031 (14)° |
Mr = 266.75 | V = 665.59 (2) Å3 |
Triclinic, C1 | Z = 4 |
Hall symbol: -C | F(000) = 529 |
a = 8.1531 (2) Å | Dx = 2.662 Mg m−3 |
b = 12.8335 (1) Å | Mo Kα radiation, λ = 0.71073 Å |
c = 7.1214 (1) Å | µ = 1.11 mm−1 |
α = 93.7968 (8)° | T = 100 K |
β = 116.4428 (12)° | |
Data collection top
Bruker CCD diffractometer | Rint = 0.015 |
Radiation source: X-ray tube | θmax = 30.5°, θmin = 3.2° |
Graphite monochromator | h = −11→9 |
6466 measured reflections | k = −18→18 |
2025 independent reflections | l = −9→10 |
1865 reflections with I > 3σ(I) | |
Refinement top
Refinement on F2 | 130 parameters |
R[F2 > 2σ(F2)] = 0.022 | 0 restraints |
wR(F2) = 0.087 | 59 constraints |
S = 1.78 | Weighting 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 | x | y | z | Uiso*/Ueq | Occ. (<1) |
M2ca | 0.2729 (2) | 0.0269 (3) | 0.1027 (4) | 0.0120 (11) | 0.04 (3) |
M2na | 0.2729 (2) | 0.0269 (3) | 0.1027 (4) | 0.0120 (11) | 0.43 (6) |
M1ca | 0.26680 (15) | −0.0175 (3) | 0.1616 (4) | 0.0294 (8) | 0.25 (3) |
M1na | 0.26680 (15) | −0.0175 (3) | 0.1616 (4) | 0.0294 (8) | 0.28 (7) |
T1osi | 0.49237 (5) | 0.33447 (3) | −0.21207 (6) | 0.00824 (15) | 0.3431 |
T1msi | 0.50316 (5) | 0.31773 (3) | 0.23291 (6) | 0.00797 (14) | 0.815 |
T2osi | 0.68803 (5) | 0.10916 (3) | 0.31617 (6) | 0.00752 (14) | 0.7822 |
T2msi | 0.18121 (5) | 0.37967 (3) | 0.35733 (6) | 0.00742 (14) | 0.7896 |
T1oal | 0.49237 (5) | 0.33447 (3) | −0.21207 (6) | 0.00824 (15) | 0.6568 |
T1mal | 0.50316 (5) | 0.31773 (3) | 0.23291 (6) | 0.00797 (14) | 0.185 |
T2oal | 0.68803 (5) | 0.10916 (3) | 0.31617 (6) | 0.00752 (14) | 0.2178 |
T2mal | 0.18121 (5) | 0.37967 (3) | 0.35733 (6) | 0.00742 (14) | 0.2104 |
Oa1 | 0.49514 (16) | 0.36924 (8) | 0.02455 (16) | 0.0164 (4) | |
Oa2 | 0.58559 (14) | −0.00645 (7) | 0.27861 (15) | 0.0111 (3) | |
Obo | 0.81361 (15) | 0.10651 (8) | 0.18982 (17) | 0.0142 (4) | |
Obm | 0.31710 (15) | 0.35092 (9) | 0.24950 (19) | 0.0178 (4) | |
Oco | 0.48682 (15) | 0.20523 (9) | −0.27652 (16) | 0.0146 (4) | |
Ocm | 0.51759 (15) | 0.18995 (9) | 0.21920 (16) | 0.0154 (4) | |
Odo | 0.29852 (15) | 0.39101 (8) | 0.61378 (16) | 0.0132 (4) | |
Odm | 0.68764 (15) | 0.36716 (8) | 0.43236 (17) | 0.0149 (4) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
M2ca | 0.0022 (15) | 0.0198 (17) | 0.0091 (16) | 0.0035 (5) | −0.0005 (8) | −0.0085 (7) |
M2na | 0.0022 (15) | 0.0198 (17) | 0.0091 (16) | 0.0035 (5) | −0.0005 (8) | −0.0085 (7) |
M1ca | 0.0121 (10) | 0.0487 (15) | 0.0243 (11) | −0.0074 (5) | 0.0081 (6) | −0.0206 (10) |
M1na | 0.0121 (10) | 0.0487 (15) | 0.0243 (11) | −0.0074 (5) | 0.0081 (6) | −0.0206 (10) |
T1osi | 0.0082 (2) | 0.0105 (2) | 0.0061 (2) | −0.00223 (14) | 0.00314 (15) | 0.00062 (14) |
T1msi | 0.00770 (19) | 0.01061 (19) | 0.00570 (18) | 0.00233 (13) | 0.00312 (14) | 0.00058 (13) |
T2osi | 0.00727 (19) | 0.00738 (18) | 0.00744 (19) | −0.00016 (13) | 0.00292 (15) | −0.00004 (13) |
T2msi | 0.00701 (19) | 0.00821 (18) | 0.00692 (19) | −0.00029 (13) | 0.00296 (15) | 0.00077 (13) |
T1oal | 0.0082 (2) | 0.0105 (2) | 0.0061 (2) | −0.00223 (14) | 0.00314 (15) | 0.00062 (14) |
T1mal | 0.00770 (19) | 0.01061 (19) | 0.00570 (18) | 0.00233 (13) | 0.00312 (14) | 0.00058 (13) |
T2oal | 0.00727 (19) | 0.00738 (18) | 0.00744 (19) | −0.00016 (13) | 0.00292 (15) | −0.00004 (13) |
T2mal | 0.00701 (19) | 0.00821 (18) | 0.00692 (19) | −0.00029 (13) | 0.00296 (15) | 0.00077 (13) |
Oa1 | 0.0214 (6) | 0.0203 (5) | 0.0109 (5) | 0.0010 (4) | 0.0100 (5) | 0.0034 (4) |
Oa2 | 0.0116 (5) | 0.0111 (4) | 0.0100 (5) | −0.0009 (3) | 0.0039 (4) | 0.0017 (3) |
Obo | 0.0159 (5) | 0.0137 (5) | 0.0153 (5) | −0.0009 (4) | 0.0092 (4) | 0.0002 (4) |
Obm | 0.0147 (5) | 0.0195 (5) | 0.0228 (6) | 0.0007 (4) | 0.0121 (5) | −0.0018 (4) |
Oco | 0.0138 (5) | 0.0178 (5) | 0.0119 (5) | −0.0031 (4) | 0.0053 (4) | 0.0007 (4) |
Ocm | 0.0126 (5) | 0.0177 (5) | 0.0121 (5) | 0.0047 (4) | 0.0026 (4) | −0.0015 (4) |
Odo | 0.0128 (5) | 0.0150 (5) | 0.0090 (5) | −0.0013 (4) | 0.0022 (4) | 0.0011 (4) |
Odm | 0.0125 (5) | 0.0152 (5) | 0.0115 (5) | 0.0002 (4) | 0.0008 (4) | −0.0018 (4) |
Crystal data top
Ca0.325Na0.675Si2.68Al1.32O8 | γ = 89.6145 (14)° |
Mr = 267.41 | V = 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) Å | Dx = 2.669 Mg m−3 |
b = 12.8452 (1) Å | Mo Kα radiation, λ = 0.71073 Å |
c = 14.2252 (2) Å | µ = 1.14 mm−1 |
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 tube | θmax = 30.6°, θmin = 2.0° |
Graphite monochromator | h = −11→11 |
18692 measured reflections | k = −18→17 |
6085 independent reflections | l = −20→20 |
2446 reflections with I > 3σ(I) | |
Refinement top
Refinement on F2 | 382 parameters |
R[F2 > 2σ(F2)] = 0.028 | 0 restraints |
wR(F2) = 0.108 | 175 constraints |
S = 1.36 | Weighting 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 | x | y | z | Uiso*/Ueq | Occ. (<1) |
M1na | 0.26654 (10) | −0.01727 (17) | 0.08166 (11) | 0.0319 (6) | 0.28 (4) |
M1ca | 0.26654 (10) | −0.01727 (17) | 0.08166 (11) | 0.0319 (6) | 0.23 (2) |
M2na | 0.27247 (11) | 0.02831 (11) | 0.05041 (9) | 0.0129 (7) | 0.40 (4) |
M2ca | 0.27247 (11) | 0.02831 (11) | 0.05041 (9) | 0.0129 (7) | 0.092 (3) |
T1osi | 0.49288 (4) | 0.33498 (2) | −0.106394 (19) | 0.00856 (10) | 0.4058 |
T1msi | 0.50313 (3) | 0.31722 (2) | 0.116130 (18) | 0.00888 (9) | 0.7717 |
T2osi | 0.68713 (3) | 0.108896 (19) | 0.158155 (18) | 0.00842 (9) | 0.7517 |
T2msi | 0.18119 (3) | 0.379337 (19) | 0.178536 (18) | 0.00817 (9) | 0.7509 |
T1oal | 0.49288 (4) | 0.33498 (2) | −0.106394 (19) | 0.00856 (10) | 0.5942 |
T1mal | 0.50313 (3) | 0.31722 (2) | 0.116130 (18) | 0.00888 (9) | 0.2283 |
T2oal | 0.68713 (3) | 0.108896 (19) | 0.158155 (18) | 0.00842 (9) | 0.2483 |
T2mal | 0.18119 (3) | 0.379337 (19) | 0.178536 (18) | 0.00817 (9) | 0.2491 |
Oa1 | 0.49547 (11) | 0.36920 (6) | 0.01143 (5) | 0.0184 (3) | |
Oa2 | 0.58433 (9) | −0.00704 (5) | 0.13931 (5) | 0.0125 (2) | |
Obo | 0.81392 (10) | 0.10584 (6) | 0.09486 (6) | 0.0160 (3) | |
Obm | 0.31649 (11) | 0.35112 (6) | 0.12398 (6) | 0.0197 (3) | |
Oco | 0.48660 (10) | 0.20695 (6) | −0.13900 (5) | 0.0162 (2) | |
Ocm | 0.51673 (10) | 0.18914 (6) | 0.10856 (5) | 0.0174 (2) | |
Odo | 0.29986 (10) | 0.39140 (6) | 0.30729 (5) | 0.0144 (2) | |
Odm | 0.68816 (10) | 0.36691 (6) | 0.21591 (6) | 0.0169 (2) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
M1na | 0.0131 (7) | 0.0550 (11) | 0.0238 (8) | −0.0082 (3) | 0.0078 (4) | −0.0217 (6) |
M1ca | 0.0131 (7) | 0.0550 (11) | 0.0238 (8) | −0.0082 (3) | 0.0078 (4) | −0.0217 (6) |
M2na | 0.0045 (9) | 0.0192 (10) | 0.0093 (9) | 0.0031 (3) | −0.0009 (5) | −0.0078 (4) |
M2ca | 0.0045 (9) | 0.0192 (10) | 0.0093 (9) | 0.0031 (3) | −0.0009 (5) | −0.0078 (4) |
T1osi | 0.00888 (14) | 0.01090 (14) | 0.00528 (13) | −0.00294 (10) | 0.00255 (10) | 0.00059 (9) |
T1msi | 0.00899 (13) | 0.01168 (13) | 0.00545 (12) | 0.00260 (9) | 0.00279 (10) | 0.00063 (9) |
T2osi | 0.00848 (13) | 0.00831 (13) | 0.00731 (13) | 0.00001 (9) | 0.00254 (10) | −0.00010 (9) |
T2msi | 0.00806 (13) | 0.00886 (13) | 0.00684 (13) | −0.00047 (9) | 0.00260 (10) | 0.00072 (9) |
T1oal | 0.00888 (14) | 0.01090 (14) | 0.00528 (13) | −0.00294 (10) | 0.00255 (10) | 0.00059 (9) |
T1mal | 0.00899 (13) | 0.01168 (13) | 0.00545 (12) | 0.00260 (9) | 0.00279 (10) | 0.00063 (9) |
T2oal | 0.00848 (13) | 0.00831 (13) | 0.00731 (13) | 0.00001 (9) | 0.00254 (10) | −0.00010 (9) |
T2mal | 0.00806 (13) | 0.00886 (13) | 0.00684 (13) | −0.00047 (9) | 0.00260 (10) | 0.00072 (9) |
Oa1 | 0.0252 (4) | 0.0219 (4) | 0.0119 (3) | 0.0019 (3) | 0.0111 (3) | 0.0042 (3) |
Oa2 | 0.0127 (3) | 0.0129 (3) | 0.0103 (3) | −0.0008 (2) | 0.0036 (2) | 0.0016 (2) |
Obo | 0.0189 (4) | 0.0141 (3) | 0.0171 (3) | −0.0002 (3) | 0.0101 (3) | 0.0007 (3) |
Obm | 0.0175 (4) | 0.0204 (4) | 0.0246 (4) | 0.0005 (3) | 0.0129 (3) | −0.0024 (3) |
Oco | 0.0156 (3) | 0.0190 (4) | 0.0130 (3) | −0.0038 (3) | 0.0056 (3) | 0.0009 (3) |
Ocm | 0.0152 (3) | 0.0203 (4) | 0.0117 (3) | 0.0051 (3) | 0.0018 (3) | −0.0020 (2) |
Odo | 0.0145 (3) | 0.0153 (3) | 0.0097 (3) | −0.0007 (3) | 0.0019 (2) | 0.0011 (2) |
Odm | 0.0143 (3) | 0.0166 (3) | 0.0134 (3) | 0.0006 (3) | 0.0009 (3) | −0.0022 (2) |
Crystal data top
Ca0.35Na0.65Si2.65Al1.35O8 | γ = 89.8709 (13)° |
Mr = 267.82 | V = 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) Å | Dx = 2.675 Mg m−3 |
b = 12.8460 (1) Å | Mo Kα radiation, λ = 0.71073 Å |
c = 14.2216 (2) Å | µ = 1.15 mm−1 |
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 tube | θmax = 30.5°, θmin = 1.9° |
Graphite monochromator | h = −11→11 |
19588 measured reflections | k = −18→17 |
6082 independent reflections | l = −20→20 |
2372 reflections with I > 3σ(I) | |
Refinement top
Refinement on F2 | 381 parameters |
R[F2 > 2σ(F2)] = 0.031 | 0 restraints |
wR(F2) = 0.114 | 176 constraints |
S = 1.42 | Weighting 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 | x | y | z | Uiso*/Ueq | Occ. (<1) |
M1na | 0.26611 (11) | −0.01597 (18) | 0.08146 (13) | 0.0346 (6) | 0.18 (4) |
M1ca | 0.26611 (11) | −0.01597 (18) | 0.08146 (13) | 0.0346 (6) | 0.28 (2) |
M2na | 0.27238 (11) | 0.02957 (10) | 0.04944 (9) | 0.0096 (6) | 0.47 (4) |
M2ca | 0.27238 (11) | 0.02957 (10) | 0.04944 (9) | 0.0096 (6) | 0.067 (4) |
T1osi | 0.49285 (4) | 0.33589 (2) | −0.10665 (2) | 0.00821 (10) | 0.4437 |
T1msi | 0.50326 (4) | 0.31681 (2) | 0.11579 (2) | 0.00834 (10) | 0.7329 |
T2osi | 0.68637 (4) | 0.10859 (2) | 0.15815 (2) | 0.00794 (10) | 0.7483 |
T2msi | 0.18100 (4) | 0.37899 (2) | 0.17841 (2) | 0.00764 (10) | 0.725 |
T1oal | 0.49285 (4) | 0.33589 (2) | −0.10665 (2) | 0.00821 (10) | 0.5563 |
T1mal | 0.50326 (4) | 0.31681 (2) | 0.11579 (2) | 0.00834 (10) | 0.2671 |
T2oal | 0.68637 (4) | 0.10859 (2) | 0.15815 (2) | 0.00794 (10) | 0.2517 |
T2mal | 0.18100 (4) | 0.37899 (2) | 0.17841 (2) | 0.00764 (10) | 0.275 |
Oa1 | 0.49607 (11) | 0.36956 (7) | 0.01099 (6) | 0.0172 (3) | |
Oa2 | 0.58292 (10) | −0.00779 (6) | 0.13891 (5) | 0.0113 (2) | |
Obo | 0.81356 (11) | 0.10483 (6) | 0.09482 (6) | 0.0149 (3) | |
Obm | 0.31618 (11) | 0.35115 (7) | 0.12313 (7) | 0.0193 (3) | |
Oco | 0.48661 (11) | 0.20808 (7) | −0.13973 (6) | 0.0147 (3) | |
Ocm | 0.51552 (11) | 0.18824 (7) | 0.10751 (6) | 0.0167 (3) | |
Odo | 0.30053 (10) | 0.39184 (6) | 0.30767 (6) | 0.0132 (2) | |
Odm | 0.68958 (11) | 0.36655 (6) | 0.21618 (6) | 0.0163 (3) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
M1na | 0.0131 (7) | 0.0581 (12) | 0.0292 (8) | −0.0080 (4) | 0.0096 (4) | −0.0220 (7) |
M1ca | 0.0131 (7) | 0.0581 (12) | 0.0292 (8) | −0.0080 (4) | 0.0096 (4) | −0.0220 (7) |
M2na | 0.0014 (9) | 0.0148 (9) | 0.0085 (9) | 0.0026 (3) | −0.0005 (5) | −0.0056 (4) |
M2ca | 0.0014 (9) | 0.0148 (9) | 0.0085 (9) | 0.0026 (3) | −0.0005 (5) | −0.0056 (4) |
T1osi | 0.00680 (14) | 0.01048 (15) | 0.00720 (14) | −0.00201 (10) | 0.00294 (10) | 0.00091 (10) |
T1msi | 0.00671 (13) | 0.01138 (15) | 0.00665 (13) | 0.00259 (10) | 0.00273 (10) | 0.00071 (10) |
T2osi | 0.00621 (13) | 0.00795 (14) | 0.00895 (14) | 0.00014 (10) | 0.00277 (10) | 0.00037 (10) |
T2msi | 0.00584 (13) | 0.00851 (14) | 0.00833 (14) | −0.00008 (9) | 0.00286 (10) | 0.00116 (10) |
T1oal | 0.00680 (14) | 0.01048 (15) | 0.00720 (14) | −0.00201 (10) | 0.00294 (10) | 0.00091 (10) |
T1mal | 0.00671 (13) | 0.01138 (15) | 0.00665 (13) | 0.00259 (10) | 0.00273 (10) | 0.00071 (10) |
T2oal | 0.00621 (13) | 0.00795 (14) | 0.00895 (14) | 0.00014 (10) | 0.00277 (10) | 0.00037 (10) |
T2mal | 0.00584 (13) | 0.00851 (14) | 0.00833 (14) | −0.00008 (9) | 0.00286 (10) | 0.00116 (10) |
Oa1 | 0.0224 (4) | 0.0209 (4) | 0.0117 (4) | 0.0023 (3) | 0.0104 (3) | 0.0038 (3) |
Oa2 | 0.0099 (3) | 0.0121 (4) | 0.0106 (3) | −0.0008 (3) | 0.0034 (3) | 0.0017 (3) |
Obo | 0.0153 (3) | 0.0131 (4) | 0.0183 (4) | −0.0007 (3) | 0.0094 (3) | 0.0001 (3) |
Obm | 0.0146 (4) | 0.0203 (4) | 0.0263 (4) | 0.0002 (3) | 0.0124 (3) | −0.0021 (3) |
Oco | 0.0125 (3) | 0.0175 (4) | 0.0129 (3) | −0.0027 (3) | 0.0047 (3) | 0.0009 (3) |
Ocm | 0.0126 (3) | 0.0200 (4) | 0.0130 (4) | 0.0053 (3) | 0.0019 (3) | −0.0018 (3) |
Odo | 0.0118 (3) | 0.0139 (4) | 0.0102 (3) | −0.0007 (3) | 0.0016 (3) | 0.0013 (3) |
Odm | 0.0125 (3) | 0.0167 (4) | 0.0141 (4) | 0.0003 (3) | 0.0012 (3) | −0.0024 (3) |
Crystal data top
Ca0.35Na0.65Si2.65Al1.35O8 | γ = 89.591 (3)° |
Mr = 267.82 | V = 1330.77 (7) Å3 |
Triclinic, X1(αβγ)0† | Z = 8 |
q = 0.114720a* + 0.014940b* + -0.330560c* | F(000) = 1062 |
a = 8.1498 (3) Å | Dx = 2.675 Mg m−3 |
b = 12.8446 (2) Å | Mo Kα radiation, λ = 0.71073 Å |
c = 14.2276 (4) Å | µ = 1.15 mm−1 |
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 tube | θmax = 30.6°, θmin = 1.9° |
Graphite monochromator | h = −11→11 |
19634 measured reflections | k = −18→18 |
6080 independent reflections | l = −20→20 |
2263 reflections with I > 3σ(I) | |
Refinement top
Refinement on F2 | 381 parameters |
R[F2 > 2σ(F2)] = 0.026 | 0 restraints |
wR(F2) = 0.099 | 176 constraints |
S = 1.18 | Weighting 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 | x | y | z | Uiso*/Ueq | Occ. (<1) |
M1na | 0.26637 (10) | −0.01740 (15) | 0.08162 (10) | 0.0308 (6) | 0.33 (4) |
M1ca | 0.26637 (10) | −0.01740 (15) | 0.08162 (10) | 0.0308 (6) | 0.20 (2) |
M2na | 0.27241 (11) | 0.02887 (10) | 0.05005 (8) | 0.0139 (6) | 0.32 (4) |
M2ca | 0.27241 (11) | 0.02887 (10) | 0.05005 (8) | 0.0139 (6) | 0.146 (4) |
T1osi | 0.49273 (4) | 0.33538 (2) | −0.10627 (2) | 0.00837 (10) | 0.3859 |
T1msi | 0.50311 (4) | 0.31739 (2) | 0.116139 (19) | 0.00844 (10) | 0.7734 |
T2osi | 0.68674 (4) | 0.10891 (2) | 0.15794 (2) | 0.00790 (10) | 0.7494 |
T2msi | 0.18078 (4) | 0.37937 (2) | 0.178578 (19) | 0.00772 (10) | 0.7413 |
T1oal | 0.49273 (4) | 0.33538 (2) | −0.10627 (2) | 0.00837 (10) | 0.6141 |
T1mal | 0.50311 (4) | 0.31739 (2) | 0.116139 (19) | 0.00844 (10) | 0.2266 |
T2oal | 0.68674 (4) | 0.10891 (2) | 0.15794 (2) | 0.00790 (10) | 0.2506 |
T2mal | 0.18078 (4) | 0.37937 (2) | 0.178578 (19) | 0.00772 (10) | 0.2587 |
Oa1 | 0.49587 (11) | 0.36985 (6) | 0.01173 (5) | 0.0171 (3) | |
Oa2 | 0.58322 (10) | −0.00702 (5) | 0.13901 (5) | 0.0113 (2) | |
Obo | 0.81274 (10) | 0.10537 (6) | 0.09440 (6) | 0.0148 (3) | |
Obm | 0.31648 (11) | 0.35131 (6) | 0.12408 (7) | 0.0193 (3) | |
Oco | 0.48672 (10) | 0.20691 (6) | −0.13906 (6) | 0.0149 (3) | |
Ocm | 0.51614 (11) | 0.18936 (7) | 0.10807 (6) | 0.0163 (3) | |
Odo | 0.29965 (10) | 0.39166 (6) | 0.30772 (5) | 0.0133 (2) | |
Odm | 0.68845 (11) | 0.36683 (6) | 0.21607 (6) | 0.0159 (3) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
M1na | 0.0120 (8) | 0.0537 (11) | 0.0233 (8) | −0.0081 (4) | 0.0080 (4) | −0.0212 (6) |
M1ca | 0.0120 (8) | 0.0537 (11) | 0.0233 (8) | −0.0081 (4) | 0.0080 (4) | −0.0212 (6) |
M2na | 0.0070 (9) | 0.0202 (9) | 0.0106 (9) | 0.0029 (3) | 0.0014 (5) | −0.0054 (4) |
M2ca | 0.0070 (9) | 0.0202 (9) | 0.0106 (9) | 0.0029 (3) | 0.0014 (5) | −0.0054 (4) |
T1osi | 0.00887 (14) | 0.01100 (14) | 0.00524 (12) | −0.00258 (10) | 0.00301 (10) | 0.00117 (10) |
T1msi | 0.00859 (13) | 0.01193 (14) | 0.00485 (12) | 0.00212 (10) | 0.00302 (10) | 0.00101 (9) |
T2osi | 0.00813 (13) | 0.00805 (13) | 0.00693 (12) | −0.00048 (9) | 0.00282 (10) | 0.00044 (9) |
T2msi | 0.00785 (13) | 0.00890 (13) | 0.00621 (12) | −0.00069 (10) | 0.00284 (10) | 0.00127 (9) |
T1oal | 0.00887 (14) | 0.01100 (14) | 0.00524 (12) | −0.00258 (10) | 0.00301 (10) | 0.00117 (10) |
T1mal | 0.00859 (13) | 0.01193 (14) | 0.00485 (12) | 0.00212 (10) | 0.00302 (10) | 0.00101 (9) |
T2oal | 0.00813 (13) | 0.00805 (13) | 0.00693 (12) | −0.00048 (9) | 0.00282 (10) | 0.00044 (9) |
T2mal | 0.00785 (13) | 0.00890 (13) | 0.00621 (12) | −0.00069 (10) | 0.00284 (10) | 0.00127 (9) |
Oa1 | 0.0231 (4) | 0.0213 (4) | 0.0100 (3) | 0.0012 (3) | 0.0097 (3) | 0.0038 (3) |
Oa2 | 0.0124 (3) | 0.0121 (3) | 0.0087 (3) | −0.0015 (3) | 0.0040 (3) | 0.0018 (2) |
Obo | 0.0167 (4) | 0.0134 (3) | 0.0162 (3) | −0.0016 (3) | 0.0091 (3) | 0.0006 (3) |
Obm | 0.0164 (4) | 0.0203 (4) | 0.0247 (4) | 0.0005 (3) | 0.0125 (3) | −0.0012 (3) |
Oco | 0.0144 (4) | 0.0181 (4) | 0.0114 (3) | −0.0033 (3) | 0.0050 (3) | 0.0013 (3) |
Ocm | 0.0136 (4) | 0.0207 (4) | 0.0102 (3) | 0.0047 (3) | 0.0019 (3) | −0.0019 (3) |
Odo | 0.0134 (3) | 0.0145 (3) | 0.0083 (3) | −0.0014 (3) | 0.0015 (3) | 0.0014 (3) |
Odm | 0.0137 (4) | 0.0164 (4) | 0.0117 (3) | −0.0003 (3) | 0.0005 (3) | −0.0016 (3) |
Crystal data top
Ca0.4Na0.6Si2.6Al1.4O8 | γ = 89.7187 (14)° |
Mr = 268.62 | V = 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) Å | Dx = 2.679 Mg m−3 |
b = 12.8468 (1) Å | Mo Kα radiation, λ = 0.71073 Å |
c = 14.2222 (2) Å | µ = 1.19 mm−1 |
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 tube | θmax = 30.5°, θmin = 1.9° |
Graphite monochromator | h = −11→11 |
24291 measured reflections | k = −18→18 |
6100 independent reflections | l = −20→20 |
3376 reflections with I > 3σ(I) | |
Refinement top
Refinement on F2 | 384 parameters |
R[F2 > 2σ(F2)] = 0.031 | 0 restraints |
wR(F2) = 0.110 | 151 constraints |
S = 1.39 | Weighting 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 | x | y | z | Uiso*/Ueq | Occ. (<1) |
M1na | 0.26637 (12) | −0.0153 (3) | 0.08091 (18) | 0.0295 (7) | 0.6 |
M1ca | 0.26637 (12) | −0.0153 (3) | 0.08091 (18) | 0.0295 (7) | 0.055 (4) |
M2ca | 0.27233 (14) | 0.02911 (10) | 0.04926 (10) | 0.0186 (3) | 0.345 (4) |
T1osi | 0.49301 (4) | 0.33547 (3) | −0.10659 (2) | 0.00844 (11) | 0.4012 |
T1msi | 0.50308 (4) | 0.31728 (2) | 0.11600 (2) | 0.00833 (11) | 0.7425 |
T2osi | 0.68648 (4) | 0.10886 (2) | 0.15814 (2) | 0.00787 (11) | 0.7347 |
T2msi | 0.18093 (4) | 0.37924 (2) | 0.17849 (2) | 0.00778 (11) | 0.7217 |
T1oal | 0.49301 (4) | 0.33547 (3) | −0.10659 (2) | 0.00844 (11) | 0.5988 |
T1mal | 0.50308 (4) | 0.31728 (2) | 0.11600 (2) | 0.00833 (11) | 0.2575 |
T2oal | 0.68648 (4) | 0.10886 (2) | 0.15814 (2) | 0.00787 (11) | 0.2653 |
T2mal | 0.18093 (4) | 0.37924 (2) | 0.17849 (2) | 0.00778 (11) | 0.2783 |
Oa1 | 0.49624 (12) | 0.37007 (7) | 0.01129 (6) | 0.0171 (3) | |
Oa2 | 0.58269 (11) | −0.00737 (6) | 0.13907 (6) | 0.0112 (3) | |
Obo | 0.81305 (12) | 0.10522 (7) | 0.09472 (7) | 0.0150 (3) | |
Obm | 0.31648 (12) | 0.35164 (8) | 0.12356 (8) | 0.0197 (3) | |
Oco | 0.48707 (12) | 0.20735 (7) | −0.13924 (6) | 0.0151 (3) | |
Ocm | 0.51580 (12) | 0.18896 (7) | 0.10804 (6) | 0.0165 (3) | |
Odo | 0.30001 (11) | 0.39179 (7) | 0.30763 (6) | 0.0139 (3) | |
Odm | 0.68887 (12) | 0.36697 (7) | 0.21589 (7) | 0.0164 (3) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
M1na | 0.0050 (4) | 0.0590 (16) | 0.0201 (8) | −0.0071 (5) | 0.0052 (3) | −0.0261 (10) |
M1ca | 0.0050 (4) | 0.0590 (16) | 0.0201 (8) | −0.0071 (5) | 0.0052 (3) | −0.0261 (10) |
M2ca | 0.0112 (4) | 0.0259 (6) | 0.0145 (5) | 0.0041 (3) | 0.0027 (3) | −0.0047 (4) |
T1osi | 0.00796 (15) | 0.01227 (17) | 0.00507 (14) | −0.00203 (11) | 0.00270 (11) | 0.00172 (11) |
T1msi | 0.00749 (15) | 0.01287 (16) | 0.00457 (14) | 0.00277 (11) | 0.00254 (11) | 0.00131 (10) |
T2osi | 0.00703 (15) | 0.00918 (15) | 0.00671 (14) | 0.00034 (10) | 0.00238 (11) | 0.00083 (10) |
T2msi | 0.00686 (15) | 0.01006 (16) | 0.00616 (14) | 0.00000 (11) | 0.00251 (11) | 0.00180 (10) |
T1oal | 0.00796 (15) | 0.01227 (17) | 0.00507 (14) | −0.00203 (11) | 0.00270 (11) | 0.00172 (11) |
T1mal | 0.00749 (15) | 0.01287 (16) | 0.00457 (14) | 0.00277 (11) | 0.00254 (11) | 0.00131 (10) |
T2oal | 0.00703 (15) | 0.00918 (15) | 0.00671 (14) | 0.00034 (10) | 0.00238 (11) | 0.00083 (10) |
T2mal | 0.00686 (15) | 0.01006 (16) | 0.00616 (14) | 0.00000 (11) | 0.00251 (11) | 0.00180 (10) |
Oa1 | 0.0223 (5) | 0.0232 (5) | 0.0088 (4) | 0.0019 (4) | 0.0092 (3) | 0.0046 (3) |
Oa2 | 0.0115 (4) | 0.0128 (4) | 0.0085 (3) | −0.0005 (3) | 0.0035 (3) | 0.0022 (3) |
Obo | 0.0157 (4) | 0.0147 (4) | 0.0166 (4) | −0.0009 (3) | 0.0091 (3) | 0.0007 (3) |
Obm | 0.0154 (4) | 0.0221 (5) | 0.0247 (5) | 0.0006 (3) | 0.0120 (4) | −0.0015 (4) |
Oco | 0.0139 (4) | 0.0193 (4) | 0.0114 (4) | −0.0026 (3) | 0.0048 (3) | 0.0024 (3) |
Ocm | 0.0135 (4) | 0.0210 (5) | 0.0106 (4) | 0.0052 (3) | 0.0021 (3) | −0.0022 (3) |
Odo | 0.0131 (4) | 0.0164 (4) | 0.0082 (4) | −0.0009 (3) | 0.0009 (3) | 0.0021 (3) |
Odm | 0.0133 (4) | 0.0179 (4) | 0.0112 (4) | 0.0006 (3) | −0.0002 (3) | −0.0013 (3) |
Crystal data top
Ca0.41Na0.59Si2.59Al1.41O8 | γ = 89.647 (3)° |
Mr = 268.78 | V = 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) Å | Dx = 2.685 Mg m−3 |
b = 12.8414 (2) Å | Mo Kα radiation, λ = 0.71073 Å |
c = 14.2192 (4) Å | µ = 1.19 mm−1 |
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 tube | θmax = 33.5°, θmin = 1.9° |
Graphite monochromator | h = −12→12 |
24536 measured reflections | k = −18→19 |
7197 independent reflections | l = −21→21 |
4501 reflections with I > 3σ(I) | |
Refinement top
Refinement on F2 | 382 parameters |
R[F2 > 2σ(F2)] = 0.029 | 0 restraints |
wR(F2) = 0.092 | 151 constraints |
S = 1.23 | Weighting 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 | x | y | z | Uiso*/Ueq | Occ. (<1) |
M1na | 0.26648 (15) | −0.01168 (17) | 0.07934 (13) | 0.0304 (5) | 0.59 |
M1ca | 0.26648 (15) | −0.01168 (17) | 0.07934 (13) | 0.0304 (5) | 0.078 (2) |
M2ca | 0.27131 (13) | 0.02940 (9) | 0.04857 (8) | 0.0182 (3) | 0.332 (2) |
T1osi | 0.49339 (4) | 0.33565 (2) | −0.10645 (2) | 0.00807 (9) | 0.4039 |
T1msi | 0.50315 (4) | 0.31776 (2) | 0.116197 (19) | 0.00786 (9) | 0.7352 |
T2osi | 0.68572 (3) | 0.10897 (2) | 0.15771 (2) | 0.00764 (9) | 0.741 |
T2msi | 0.18071 (3) | 0.37959 (2) | 0.17867 (2) | 0.00759 (9) | 0.7098 |
T1oal | 0.49339 (4) | 0.33565 (2) | −0.10645 (2) | 0.00807 (9) | 0.596 |
T1mal | 0.50315 (4) | 0.31776 (2) | 0.116197 (19) | 0.00786 (9) | 0.2648 |
T2oal | 0.68572 (3) | 0.10897 (2) | 0.15771 (2) | 0.00764 (9) | 0.259 |
T2mal | 0.18071 (3) | 0.37959 (2) | 0.17867 (2) | 0.00759 (9) | 0.2902 |
Oa1 | 0.49729 (11) | 0.37088 (6) | 0.01196 (5) | 0.0157 (3) | |
Oa2 | 0.58128 (9) | −0.00686 (5) | 0.13869 (5) | 0.0105 (2) | |
Obo | 0.81174 (10) | 0.10494 (6) | 0.09402 (6) | 0.0139 (2) | |
Obm | 0.31641 (10) | 0.35243 (6) | 0.12358 (7) | 0.0189 (3) | |
Oco | 0.48688 (10) | 0.20701 (6) | −0.13952 (6) | 0.0141 (2) | |
Ocm | 0.51563 (10) | 0.18936 (6) | 0.10767 (6) | 0.0149 (2) | |
Odo | 0.30024 (10) | 0.39254 (6) | 0.30807 (5) | 0.0129 (2) | |
Odm | 0.68957 (10) | 0.36678 (6) | 0.21644 (6) | 0.0156 (2) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
M1na | 0.0053 (3) | 0.0574 (12) | 0.0224 (7) | −0.0041 (5) | 0.0044 (4) | −0.0267 (7) |
M1ca | 0.0053 (3) | 0.0574 (12) | 0.0224 (7) | −0.0041 (5) | 0.0044 (4) | −0.0267 (7) |
M2ca | 0.0100 (4) | 0.0272 (6) | 0.0129 (4) | 0.0052 (3) | 0.0019 (3) | −0.0054 (4) |
T1osi | 0.00666 (12) | 0.01103 (13) | 0.00602 (12) | −0.00174 (9) | 0.00237 (10) | 0.00034 (10) |
T1msi | 0.00652 (12) | 0.01132 (13) | 0.00537 (12) | 0.00225 (9) | 0.00241 (9) | 0.00002 (9) |
T2osi | 0.00598 (12) | 0.00857 (12) | 0.00734 (12) | −0.00013 (9) | 0.00216 (9) | −0.00043 (9) |
T2msi | 0.00580 (12) | 0.00937 (12) | 0.00699 (12) | 0.00019 (9) | 0.00230 (9) | 0.00053 (9) |
T1oal | 0.00666 (12) | 0.01103 (13) | 0.00602 (12) | −0.00174 (9) | 0.00237 (10) | 0.00034 (10) |
T1mal | 0.00652 (12) | 0.01132 (13) | 0.00537 (12) | 0.00225 (9) | 0.00241 (9) | 0.00002 (9) |
T2oal | 0.00598 (12) | 0.00857 (12) | 0.00734 (12) | −0.00013 (9) | 0.00216 (9) | −0.00043 (9) |
T2mal | 0.00580 (12) | 0.00937 (12) | 0.00699 (12) | 0.00019 (9) | 0.00230 (9) | 0.00053 (9) |
Oa1 | 0.0200 (4) | 0.0197 (4) | 0.0094 (3) | 0.0014 (3) | 0.0081 (3) | 0.0021 (3) |
Oa2 | 0.0096 (3) | 0.0115 (3) | 0.0098 (3) | −0.0005 (2) | 0.0037 (2) | 0.0009 (2) |
Obo | 0.0133 (3) | 0.0132 (3) | 0.0167 (3) | −0.0016 (3) | 0.0083 (3) | −0.0009 (3) |
Obm | 0.0141 (3) | 0.0197 (4) | 0.0263 (4) | 0.0002 (3) | 0.0127 (3) | −0.0032 (3) |
Oco | 0.0120 (3) | 0.0174 (4) | 0.0119 (3) | −0.0024 (3) | 0.0045 (3) | 0.0007 (3) |
Ocm | 0.0116 (3) | 0.0186 (4) | 0.0106 (3) | 0.0038 (3) | 0.0019 (3) | −0.0024 (3) |
Odo | 0.0114 (3) | 0.0143 (3) | 0.0088 (3) | −0.0008 (3) | 0.0006 (2) | 0.0002 (3) |
Odm | 0.0122 (3) | 0.0161 (4) | 0.0119 (3) | 0.0002 (3) | −0.0003 (3) | −0.0026 (3) |
Crystal data top
Ca0.421Na0.559K0.02Si2.58Al1.42O8 | γ = 89.7779 (13)° |
Mr = 269.28 | V = 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) Å | Dx = 2.683 Mg m−3 |
b = 12.8532 (1) Å | Mo Kα radiation, λ = 0.71073 Å |
c = 14.2184 (2) Å | µ = 1.21 mm−1 |
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 tube | θmax = 30.5°, θmin = 1.9° |
Graphite monochromator | h = −11→11 |
24460 measured reflections | k = −18→18 |
6100 independent reflections | l = −20→20 |
4169 reflections with I > 3σ(I) | |
Refinement top
Refinement on F2 | 385 parameters |
R[F2 > 2σ(F2)] = 0.036 | 0 restraints |
wR(F2) = 0.129 | 178 constraints |
S = 1.84 | Weighting 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 | x | y | z | Uiso*/Ueq | Occ. (<1) |
M1na | 0.26648 (14) | −0.0160 (3) | 0.08169 (19) | 0.0307 (8) | 0.558 (4) |
M1ca | 0.26648 (14) | −0.0160 (3) | 0.08169 (19) | 0.0307 (8) | 0.074 (5) |
M2k | 0.27143 (13) | 0.02950 (9) | 0.04901 (9) | 0.0172 (4) | 0.02 |
M2ca | 0.27143 (13) | 0.02950 (9) | 0.04901 (9) | 0.0172 (4) | 0.348 (7) |
T1osi | 0.49357 (5) | 0.33560 (3) | −0.10669 (3) | 0.00796 (13) | 0.4074 |
T1msi | 0.50309 (5) | 0.31742 (3) | 0.11608 (3) | 0.00822 (13) | 0.7328 |
T2osi | 0.68583 (5) | 0.10893 (3) | 0.15796 (3) | 0.00772 (13) | 0.7368 |
T2msi | 0.18088 (5) | 0.37940 (3) | 0.17869 (3) | 0.00745 (13) | 0.703 |
T1oal | 0.49357 (5) | 0.33560 (3) | −0.10669 (3) | 0.00796 (13) | 0.5926 |
T1mal | 0.50309 (5) | 0.31742 (3) | 0.11608 (3) | 0.00822 (13) | 0.2672 |
T2oal | 0.68583 (5) | 0.10893 (3) | 0.15796 (3) | 0.00772 (13) | 0.2632 |
T2mal | 0.18088 (5) | 0.37940 (3) | 0.17869 (3) | 0.00745 (13) | 0.297 |
Oa1 | 0.49705 (14) | 0.37064 (8) | 0.01136 (7) | 0.0175 (4) | |
Oa2 | 0.58161 (12) | −0.00723 (7) | 0.13909 (7) | 0.0111 (3) | |
Obo | 0.81247 (14) | 0.10486 (8) | 0.09436 (8) | 0.0151 (3) | |
Obm | 0.31650 (14) | 0.35233 (8) | 0.12323 (9) | 0.0202 (4) | |
Oco | 0.48684 (14) | 0.20784 (8) | −0.13969 (7) | 0.0156 (3) | |
Ocm | 0.51505 (14) | 0.18884 (9) | 0.10764 (7) | 0.0173 (3) | |
Odo | 0.30031 (13) | 0.39243 (8) | 0.30790 (7) | 0.0138 (3) | |
Odm | 0.68929 (14) | 0.36687 (8) | 0.21615 (8) | 0.0164 (3) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
M1na | 0.0043 (5) | 0.0644 (18) | 0.0186 (9) | −0.0087 (5) | 0.0048 (4) | −0.0284 (11) |
M1ca | 0.0043 (5) | 0.0644 (18) | 0.0186 (9) | −0.0087 (5) | 0.0048 (4) | −0.0284 (11) |
M2k | 0.0103 (4) | 0.0236 (6) | 0.0132 (5) | 0.0035 (3) | 0.0019 (3) | −0.0052 (4) |
M2ca | 0.0103 (4) | 0.0236 (6) | 0.0132 (5) | 0.0035 (3) | 0.0019 (3) | −0.0052 (4) |
T1osi | 0.00759 (18) | 0.01112 (18) | 0.00477 (17) | −0.00306 (13) | 0.00219 (13) | 0.00189 (12) |
T1msi | 0.00800 (18) | 0.01200 (18) | 0.00414 (16) | 0.00282 (13) | 0.00215 (13) | 0.00120 (12) |
T2osi | 0.00746 (18) | 0.00802 (17) | 0.00667 (17) | 0.00007 (12) | 0.00219 (13) | 0.00073 (12) |
T2msi | 0.00703 (18) | 0.00883 (17) | 0.00593 (17) | −0.00069 (12) | 0.00217 (13) | 0.00190 (12) |
T1oal | 0.00759 (18) | 0.01112 (18) | 0.00477 (17) | −0.00306 (13) | 0.00219 (13) | 0.00189 (12) |
T1mal | 0.00800 (18) | 0.01200 (18) | 0.00414 (16) | 0.00282 (13) | 0.00215 (13) | 0.00120 (12) |
T2oal | 0.00746 (18) | 0.00802 (17) | 0.00667 (17) | 0.00007 (12) | 0.00219 (13) | 0.00073 (12) |
T2mal | 0.00703 (18) | 0.00883 (17) | 0.00593 (17) | −0.00069 (12) | 0.00217 (13) | 0.00190 (12) |
Oa1 | 0.0227 (5) | 0.0236 (5) | 0.0092 (4) | 0.0013 (4) | 0.0093 (4) | 0.0049 (4) |
Oa2 | 0.0121 (4) | 0.0114 (4) | 0.0092 (4) | −0.0007 (3) | 0.0039 (3) | 0.0024 (3) |
Obo | 0.0168 (5) | 0.0135 (4) | 0.0176 (5) | −0.0014 (4) | 0.0099 (4) | 0.0009 (3) |
Obm | 0.0162 (5) | 0.0194 (5) | 0.0280 (5) | −0.0004 (4) | 0.0132 (4) | −0.0022 (4) |
Oco | 0.0152 (5) | 0.0192 (5) | 0.0118 (4) | −0.0042 (4) | 0.0051 (4) | 0.0026 (3) |
Ocm | 0.0145 (5) | 0.0212 (5) | 0.0112 (4) | 0.0060 (4) | 0.0016 (4) | −0.0026 (3) |
Odo | 0.0137 (4) | 0.0151 (4) | 0.0083 (4) | −0.0018 (3) | 0.0008 (3) | 0.0022 (3) |
Odm | 0.0132 (5) | 0.0169 (5) | 0.0119 (4) | 0.0009 (4) | −0.0007 (4) | −0.0013 (3) |
Crystal data top
Ca0.44Na0.56Si2.56Al1.44O8 | γ = 89.7061 (13)° |
Mr = 269.26 | V = 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) Å | Dx = 2.688 Mg m−3 |
b = 12.8420 (1) Å | Mo Kα radiation, λ = 0.71073 Å |
c = 14.2160 (2) Å | µ = 1.21 mm−1 |
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 tube | θmax = 30.5°, θmin = 1.9° |
Graphite monochromator | h = −11→11 |
40601 measured reflections | k = −18→18 |
10141 independent reflections | l = −20→20 |
5391 reflections with I > 3σ(I) | |
Refinement top
Refinement on F2 | 640 parameters |
R[F2 > 2σ(F2)] = 0.027 | 0 restraints |
wR(F2) = 0.090 | 251 constraints |
S = 1.14 | Weighting 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 | x | y | z | Uiso*/Ueq | Occ. (<1) |
M1na | 0.26691 (12) | −0.0133 (3) | 0.0799 (2) | 0.0272 (4) | 0.56 |
M1ca | 0.26691 (12) | −0.0133 (3) | 0.0799 (2) | 0.0272 (4) | 0.096 (5) |
M2ca | 0.27128 (12) | 0.02852 (10) | 0.04930 (8) | 0.0191 (3) | 0.344 (5) |
T1osi | 0.49351 (3) | 0.335809 (16) | −0.106574 (16) | 0.00700 (8) | 0.3856 |
T1msi | 0.50310 (3) | 0.317680 (16) | 0.116133 (15) | 0.00695 (7) | 0.7318 |
T2osi | 0.68567 (3) | 0.108922 (15) | 0.157809 (15) | 0.00668 (7) | 0.7396 |
T2msi | 0.18079 (3) | 0.379506 (15) | 0.178704 (15) | 0.00658 (7) | 0.703 |
T1oal | 0.49351 (3) | 0.335809 (16) | −0.106574 (16) | 0.00700 (8) | 0.6144 |
T1mal | 0.50310 (3) | 0.317680 (16) | 0.116133 (15) | 0.00695 (7) | 0.2682 |
T2oal | 0.68567 (3) | 0.108922 (15) | 0.157809 (15) | 0.00668 (7) | 0.2604 |
T2mal | 0.18079 (3) | 0.379506 (15) | 0.178704 (15) | 0.00658 (7) | 0.297 |
Oa1 | 0.49723 (8) | 0.37100 (4) | 0.01170 (4) | 0.0149 (2) | |
Oa2 | 0.58112 (7) | −0.00709 (4) | 0.13878 (4) | 0.00969 (18) | |
Obo | 0.81215 (8) | 0.10488 (4) | 0.09425 (4) | 0.0131 (2) | |
Obm | 0.31663 (8) | 0.35239 (5) | 0.12338 (5) | 0.0180 (2) | |
Oco | 0.48713 (8) | 0.20752 (5) | −0.13963 (4) | 0.01305 (19) | |
Ocm | 0.51501 (8) | 0.18917 (5) | 0.10754 (4) | 0.01431 (19) | |
Odo | 0.30013 (8) | 0.39262 (4) | 0.30785 (4) | 0.01227 (19) | |
Odm | 0.68961 (8) | 0.36679 (5) | 0.21658 (4) | 0.01478 (19) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
M1na | 0.0053 (3) | 0.0502 (9) | 0.0204 (7) | −0.0028 (3) | 0.0041 (3) | −0.0243 (6) |
M1ca | 0.0053 (3) | 0.0502 (9) | 0.0204 (7) | −0.0028 (3) | 0.0041 (3) | −0.0243 (6) |
M2ca | 0.0110 (3) | 0.0265 (7) | 0.0148 (4) | 0.0064 (3) | 0.0024 (3) | −0.0073 (4) |
T1osi | 0.00686 (11) | 0.00927 (10) | 0.00522 (10) | −0.00057 (7) | 0.00295 (8) | 0.00070 (7) |
T1msi | 0.00695 (10) | 0.00973 (10) | 0.00441 (10) | 0.00356 (7) | 0.00282 (8) | 0.00015 (7) |
T2osi | 0.00640 (10) | 0.00656 (10) | 0.00679 (10) | 0.00111 (7) | 0.00278 (8) | −0.00035 (7) |
T2msi | 0.00631 (10) | 0.00742 (10) | 0.00617 (10) | 0.00115 (7) | 0.00290 (8) | 0.00070 (7) |
T1oal | 0.00686 (11) | 0.00927 (10) | 0.00522 (10) | −0.00057 (7) | 0.00295 (8) | 0.00070 (7) |
T1mal | 0.00695 (10) | 0.00973 (10) | 0.00441 (10) | 0.00356 (7) | 0.00282 (8) | 0.00015 (7) |
T2oal | 0.00640 (10) | 0.00656 (10) | 0.00679 (10) | 0.00111 (7) | 0.00278 (8) | −0.00035 (7) |
T2mal | 0.00631 (10) | 0.00742 (10) | 0.00617 (10) | 0.00115 (7) | 0.00290 (8) | 0.00070 (7) |
Oa1 | 0.0202 (3) | 0.0191 (3) | 0.0084 (3) | 0.0028 (2) | 0.0088 (2) | 0.0029 (2) |
Oa2 | 0.0104 (3) | 0.0100 (2) | 0.0086 (2) | 0.00097 (19) | 0.0041 (2) | 0.00137 (18) |
Obo | 0.0139 (3) | 0.0121 (3) | 0.0155 (3) | −0.0003 (2) | 0.0088 (2) | −0.0006 (2) |
Obm | 0.0143 (3) | 0.0183 (3) | 0.0251 (3) | 0.0016 (2) | 0.0127 (2) | −0.0026 (2) |
Oco | 0.0125 (3) | 0.0158 (3) | 0.0107 (3) | −0.0012 (2) | 0.0050 (2) | 0.0009 (2) |
Ocm | 0.0124 (3) | 0.0167 (3) | 0.0106 (3) | 0.0052 (2) | 0.0026 (2) | −0.0024 (2) |
Odo | 0.0121 (3) | 0.0129 (2) | 0.0083 (2) | 0.0002 (2) | 0.0013 (2) | 0.00080 (19) |
Odm | 0.0126 (3) | 0.0145 (3) | 0.0110 (3) | 0.0018 (2) | 0.0001 (2) | −0.0022 (2) |
Crystal data top
Ca0.44Na0.535K0.025Si2.56Al1.44O8 | γ = 89.6408 (13)° |
Mr = 269.66 | V = 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) Å | Dx = 2.685 Mg m−3 |
b = 12.8484 (1) Å | Mo Kα radiation, λ = 0.71073 Å |
c = 14.2250 (2) Å | µ = 1.22 mm−1 |
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 tube | θmax = 30.5°, θmin = 1.9° |
Graphite monochromator | h = −11→11 |
40766 measured reflections | k = −18→18 |
10167 independent reflections | l = −20→20 |
4959 reflections with I > 3σ(I) | |
Refinement top
Refinement on F2 | 640 parameters |
R[F2 > 2σ(F2)] = 0.026 | 0 restraints |
wR(F2) = 0.086 | 297 constraints |
S = 1.01 | Weighting 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 | x | y | z | Uiso*/Ueq | Occ. (<1) |
M1na | 0.26792 (14) | −0.0132 (3) | 0.0797 (3) | 0.0245 (5) | 0.535 |
M1ca | 0.26792 (14) | −0.0132 (3) | 0.0797 (3) | 0.0245 (5) | 0.128 (8) |
M2k | 0.27018 (17) | 0.02671 (16) | 0.04989 (12) | 0.0227 (5) | 0.025 |
M2ca | 0.27018 (17) | 0.02671 (16) | 0.04989 (12) | 0.0227 (5) | 0.312 (8) |
T1osi | 0.49351 (3) | 0.335155 (17) | −0.106599 (16) | 0.00796 (8) | 0.3697 |
T1msi | 0.50316 (3) | 0.317826 (16) | 0.116186 (16) | 0.00780 (7) | 0.7332 |
T2osi | 0.68626 (3) | 0.109207 (16) | 0.158054 (16) | 0.00761 (7) | 0.745 |
T2msi | 0.18128 (3) | 0.379655 (16) | 0.178578 (16) | 0.00757 (7) | 0.7121 |
T1oal | 0.49351 (3) | 0.335155 (17) | −0.106599 (16) | 0.00796 (8) | 0.6303 |
T1mal | 0.50316 (3) | 0.317826 (16) | 0.116186 (16) | 0.00780 (7) | 0.2668 |
T2oal | 0.68626 (3) | 0.109207 (16) | 0.158054 (16) | 0.00761 (7) | 0.255 |
T2mal | 0.18128 (3) | 0.379655 (16) | 0.178578 (16) | 0.00757 (7) | 0.2879 |
Oa1 | 0.49711 (8) | 0.37074 (5) | 0.01161 (4) | 0.0160 (2) | |
Oa2 | 0.58224 (7) | −0.00667 (4) | 0.13907 (4) | 0.01091 (18) | |
Obo | 0.81214 (8) | 0.10569 (5) | 0.09450 (5) | 0.0141 (2) | |
Obm | 0.31664 (8) | 0.35256 (5) | 0.12342 (5) | 0.0192 (2) | |
Oco | 0.48682 (8) | 0.20668 (5) | −0.13918 (4) | 0.0142 (2) | |
Ocm | 0.51567 (8) | 0.18944 (5) | 0.10814 (4) | 0.0154 (2) | |
Odo | 0.30020 (8) | 0.39228 (5) | 0.30770 (4) | 0.01350 (19) | |
Odm | 0.68928 (8) | 0.36721 (5) | 0.21618 (5) | 0.0155 (2) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
M1na | 0.0052 (3) | 0.0448 (10) | 0.0175 (8) | −0.0019 (3) | 0.0024 (3) | −0.0203 (7) |
M1ca | 0.0052 (3) | 0.0448 (10) | 0.0175 (8) | −0.0019 (3) | 0.0024 (3) | −0.0203 (7) |
M2k | 0.0117 (4) | 0.0319 (10) | 0.0172 (6) | 0.0061 (4) | 0.0014 (3) | −0.0099 (6) |
M2ca | 0.0117 (4) | 0.0319 (10) | 0.0172 (6) | 0.0061 (4) | 0.0014 (3) | −0.0099 (6) |
T1osi | 0.00694 (10) | 0.01101 (11) | 0.00530 (10) | −0.00089 (8) | 0.00208 (8) | 0.00102 (8) |
T1msi | 0.00694 (10) | 0.01105 (11) | 0.00479 (10) | 0.00351 (7) | 0.00209 (7) | 0.00054 (7) |
T2osi | 0.00656 (10) | 0.00807 (10) | 0.00696 (10) | 0.00103 (7) | 0.00195 (8) | 0.00000 (7) |
T2msi | 0.00648 (10) | 0.00884 (10) | 0.00648 (10) | 0.00090 (7) | 0.00197 (8) | 0.00119 (7) |
T1oal | 0.00694 (10) | 0.01101 (11) | 0.00530 (10) | −0.00089 (8) | 0.00208 (8) | 0.00102 (8) |
T1mal | 0.00694 (10) | 0.01105 (11) | 0.00479 (10) | 0.00351 (7) | 0.00209 (7) | 0.00054 (7) |
T2oal | 0.00656 (10) | 0.00807 (10) | 0.00696 (10) | 0.00103 (7) | 0.00195 (8) | 0.00000 (7) |
T2mal | 0.00648 (10) | 0.00884 (10) | 0.00648 (10) | 0.00090 (7) | 0.00197 (8) | 0.00119 (7) |
Oa1 | 0.0211 (3) | 0.0210 (3) | 0.0083 (3) | 0.0026 (2) | 0.0084 (2) | 0.0035 (2) |
Oa2 | 0.0110 (2) | 0.0114 (3) | 0.0092 (2) | 0.00058 (19) | 0.0033 (2) | 0.0017 (2) |
Obo | 0.0136 (3) | 0.0143 (3) | 0.0163 (3) | −0.0004 (2) | 0.0084 (2) | 0.0000 (2) |
Obm | 0.0146 (3) | 0.0199 (3) | 0.0267 (3) | 0.0016 (2) | 0.0129 (3) | −0.0024 (3) |
Oco | 0.0126 (3) | 0.0179 (3) | 0.0114 (3) | −0.0014 (2) | 0.0045 (2) | 0.0012 (2) |
Ocm | 0.0129 (3) | 0.0176 (3) | 0.0110 (3) | 0.0056 (2) | 0.0016 (2) | −0.0023 (2) |
Odo | 0.0127 (3) | 0.0146 (3) | 0.0087 (3) | −0.0005 (2) | 0.0006 (2) | 0.0014 (2) |
Odm | 0.0126 (3) | 0.0156 (3) | 0.0111 (3) | 0.0018 (2) | −0.0009 (2) | −0.0017 (2) |
Crystal data top
Ca0.49Na0.51Si2.51Al1.49O8 | γ = 89.913 (2)° |
Mr = 270.06 | V = 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) Å | Dx = 2.693 Mg m−3 |
b = 12.8473 (1) Å | Mo Kα radiation, λ = 0.71073 Å |
c = 14.2116 (2) Å | µ = 1.24 mm−1 |
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 tube | θmax = 30.5°, θmin = 1.9° |
Graphite monochromator | h = −11→11 |
39854 measured reflections | k = −18→18 |
10110 independent reflections | l = −20→20 |
6022 reflections with I > 3σ(I) | |
Refinement top
Refinement on F2 | 640 parameters |
R[F2 > 2σ(F2)] = 0.030 | 0 restraints |
wR(F2) = 0.099 | 251 constraints |
S = 1.32 | Weighting 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 | x | y | z | Uiso*/Ueq | Occ. (<1) |
M1na | 0.26694 (12) | −0.0131 (3) | 0.0809 (2) | 0.0264 (5) | 0.51 |
M1ca | 0.26694 (12) | −0.0131 (3) | 0.0809 (2) | 0.0264 (5) | 0.124 (5) |
M2ca | 0.27129 (11) | 0.02957 (7) | 0.04822 (7) | 0.0183 (3) | 0.366 (5) |
T1osi | 0.49368 (3) | 0.336221 (17) | −0.106816 (17) | 0.00789 (8) | 0.4162 |
T1msi | 0.50304 (3) | 0.317329 (16) | 0.115940 (16) | 0.00785 (8) | 0.7033 |
T2osi | 0.68538 (3) | 0.108696 (16) | 0.157902 (17) | 0.00779 (8) | 0.7199 |
T2msi | 0.18069 (3) | 0.379129 (16) | 0.178618 (17) | 0.00758 (8) | 0.6707 |
T1oal | 0.49368 (3) | 0.336221 (17) | −0.106816 (17) | 0.00789 (8) | 0.5838 |
T1mal | 0.50304 (3) | 0.317329 (16) | 0.115940 (16) | 0.00785 (8) | 0.2967 |
T2oal | 0.68538 (3) | 0.108696 (16) | 0.157902 (17) | 0.00779 (8) | 0.2801 |
T2mal | 0.18069 (3) | 0.379129 (16) | 0.178618 (17) | 0.00758 (8) | 0.3293 |
Odm | 0.68988 (9) | 0.36687 (5) | 0.21624 (5) | 0.0165 (2) | |
Oa2 | 0.58030 (8) | −0.00760 (4) | 0.13875 (4) | 0.0106 (2) | |
Odo | 0.30090 (8) | 0.39270 (5) | 0.30826 (5) | 0.0136 (2) | |
Oa1 | 0.49744 (9) | 0.37119 (5) | 0.01133 (5) | 0.0159 (2) | |
Obm | 0.31610 (9) | 0.35230 (5) | 0.12272 (6) | 0.0194 (2) | |
Obo | 0.81212 (8) | 0.10411 (5) | 0.09412 (5) | 0.0144 (2) | |
Ocm | 0.51468 (8) | 0.18853 (5) | 0.10704 (5) | 0.0151 (2) | |
Oco | 0.48741 (8) | 0.20847 (5) | −0.13993 (5) | 0.0140 (2) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
M1na | 0.0061 (3) | 0.0488 (9) | 0.0197 (8) | −0.0049 (3) | 0.0045 (3) | −0.0218 (6) |
M1ca | 0.0061 (3) | 0.0488 (9) | 0.0197 (8) | −0.0049 (3) | 0.0045 (3) | −0.0218 (6) |
M2ca | 0.0110 (3) | 0.0249 (6) | 0.0144 (4) | 0.0043 (3) | 0.0024 (2) | −0.0068 (3) |
T1osi | 0.00773 (11) | 0.00970 (11) | 0.00644 (11) | −0.00257 (8) | 0.00326 (9) | 0.00093 (8) |
T1msi | 0.00799 (11) | 0.00992 (11) | 0.00567 (11) | 0.00155 (8) | 0.00306 (8) | 0.00055 (8) |
T2osi | 0.00738 (11) | 0.00711 (10) | 0.00843 (12) | −0.00087 (8) | 0.00316 (9) | 0.00007 (8) |
T2msi | 0.00710 (11) | 0.00785 (10) | 0.00769 (12) | −0.00078 (8) | 0.00310 (9) | 0.00115 (8) |
T1oal | 0.00773 (11) | 0.00970 (11) | 0.00644 (11) | −0.00257 (8) | 0.00326 (9) | 0.00093 (8) |
T1mal | 0.00799 (11) | 0.00992 (11) | 0.00567 (11) | 0.00155 (8) | 0.00306 (8) | 0.00055 (8) |
T2oal | 0.00738 (11) | 0.00711 (10) | 0.00843 (12) | −0.00087 (8) | 0.00316 (9) | 0.00007 (8) |
T2mal | 0.00710 (11) | 0.00785 (10) | 0.00769 (12) | −0.00078 (8) | 0.00310 (9) | 0.00115 (8) |
Odm | 0.0135 (3) | 0.0156 (3) | 0.0131 (3) | 0.0000 (2) | −0.0003 (2) | −0.0020 (2) |
Oa2 | 0.0111 (3) | 0.0103 (3) | 0.0103 (3) | −0.0013 (2) | 0.0044 (2) | 0.0021 (2) |
Odo | 0.0133 (3) | 0.0137 (3) | 0.0098 (3) | −0.0019 (2) | 0.0014 (2) | 0.0013 (2) |
Oa1 | 0.0220 (3) | 0.0191 (3) | 0.0091 (3) | 0.0000 (2) | 0.0090 (2) | 0.0021 (2) |
Obm | 0.0154 (3) | 0.0189 (3) | 0.0278 (3) | −0.0006 (2) | 0.0136 (3) | −0.0031 (2) |
Obo | 0.0148 (3) | 0.0128 (3) | 0.0180 (3) | −0.0024 (2) | 0.0096 (2) | −0.0008 (2) |
Ocm | 0.0133 (3) | 0.0163 (3) | 0.0120 (3) | 0.0037 (2) | 0.0026 (2) | −0.0019 (2) |
Oco | 0.0137 (3) | 0.0158 (3) | 0.0126 (3) | −0.0036 (2) | 0.0058 (2) | 0.0008 (2) |
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