Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S2052520617010976/dk5059sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052520617010976/dk5059II_Gem29sup2.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052520617010976/dk5059I_7133sup3.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052520617010976/dk5059III_97490sup4.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052520617010976/dk5059IV_1974sup5.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052520617010976/dk5059V_91315csup6.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052520617010976/dk5059VI_91315c-2sup7.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052520617010976/dk5059VII_T-12-22asup8.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052520617010976/dk5059VIII_89GM69sup9.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052520617010976/dk5059IX_SK90-49-1sup10.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052520617010976/dk5059X_7144sup11.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052520617010976/dk5059XI_H4-04-2sup12.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052520617010976/dk5059XII_91413bsup13.hkl | |
Portable Document Format (PDF) file https://doi.org/10.1107/S2052520617010976/dk5059sup14.pdf | |
Graphic Interchange Format (GIF) image https://doi.org/10.1107/S2052520617010976/dk5059sup15.gif |
CCDC references: 1565002; 1565003; 1565004; 1565005; 1565006; 1565007; 1565008; 1565009; 1565010; 1565011; 1565012; 1565013
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 |
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 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 |
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) |
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) |
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)° |
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 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 |
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) |
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) |
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)° |
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 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 |
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) |
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) |
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. |
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 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 |
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) |
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) |
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. |
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 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 |
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) |
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) |
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. |
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 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 |
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) |
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) |
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. |
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 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 |
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) |
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) |
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. |
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 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 |
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) |
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) |
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. |
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 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 |
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) |
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) |
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. |
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 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 |
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) |
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) |
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. |
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 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 |
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) |
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) |
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. |
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 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 |
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) |
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) |