Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S2052520619017128/dq5045sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052520619017128/dq504511044.p1sup2.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052520619017128/dq504511044.p3sup3.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052520619017128/dq504567796bsup4.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052520619017128/dq50457147Asup5.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052520619017128/dq50457147A_neutronsup6.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052520619017128/dq504589GM97sup7.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052520619017128/dq5045Dul-15-6Asup8.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052520619017128/dq5045Dul-15-6A_neutronsup9.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052520619017128/dq5045SKHHMsup10.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052520619017128/dq5045Volga_Blue_colorlesssup11.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052520619017128/dq5045Volga_Blue_yellowsup12.hkl | |
Portable Document Format (PDF) file https://doi.org/10.1107/S2052520619017128/dq5045sup13.pdf |
B-IncStrDB reference: 16192EpLfNa
Data collection: SNS PyDas for 7147A_neutron, Dul-15-6A_neutron. Cell refinement: Mantidplot for 7147A_neutron, Dul-15-6A_neutron. Data reduction: Mantidplot for 7147A_neutron, Dul-15-6A_neutron.
Ca0.525Na0.475Al1.525Si2.475O8 | γ = 89.781 (3)° |
Mr = 270.6 | V = 1334.15 (7) Å3 |
Triclinic, X1(αβγ)0† | Z = 8 |
q = 0.067470a* + 0.047770b* + -0.228960c* | F(000) = 1074 |
a = 8.1640 (3) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 12.8534 (2) Å | µ = 1.26 mm−1 |
c = 14.2098 (4) Å | T = 100 K |
α = 93.6187 (11)° | Block |
β = 116.2531 (15)° | 0.18 × 0.16 × 0.07 mm |
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1, −x2, −x3, −x4; (3) x1+1/2, x2+1/2, x3, x4+1/2; (4) −x1+1/2, −x2+1/2, −x3, −x4+1/2; (5) x1, x2, x3+1/2, x4+1/2; (6) −x1, −x2, −x3+1/2, −x4+1/2; (7) x1+1/2, x2+1/2, x3+1/2, x4; (8) −x1+1/2, −x2+1/2, −x3+1/2, −x4. |
Bruker CCD diffractometer | Rint = 0.067 |
Radiation source: X-ray tube | θmax = 30.6°, θmin = 1.6° |
Graphite monochromator | h = −11→11 |
55048 measured reflections | k = −18→18 |
13929 independent reflections | l = −20→20 |
8414 reflections with I > 3σ(I) |
Refinement on F2 | 0 restraints |
R[F2 > 2σ(F2)] = 0.031 | 327 constraints |
wR(F2) = 0.095 | Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0016I2) |
S = 1.34 | (Δ/σ)max = 0.037 |
13929 reflections | Δρmax = 0.91 e Å−3 |
848 parameters | Δρmin = −0.72 e Å−3 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
M1na | 0.26669 (8) | −0.01239 (10) | 0.08001 (9) | 0.0209 (2) | 0.475 |
M1ca | 0.26669 (8) | −0.01239 (10) | 0.08001 (9) | 0.0209 (2) | 0.1775 (19) |
M2ca | 0.27080 (10) | 0.02803 (6) | 0.04870 (6) | 0.01194 (16) | 0.3475 (19) |
T1osi | 0.49375 (3) | 0.335648 (14) | −0.106710 (14) | 0.00613 (6) | 0.3853 |
T1msi | 0.50322 (2) | 0.317860 (14) | 0.116120 (14) | 0.00629 (6) | 0.7097 |
T2osi | 0.68549 (2) | 0.109124 (14) | 0.157906 (14) | 0.00628 (7) | 0.7108 |
T2msi | 0.18112 (2) | 0.379592 (14) | 0.178567 (14) | 0.00620 (7) | 0.6692 |
T1oal | 0.49375 (3) | 0.335648 (14) | −0.106710 (14) | 0.00613 (6) | 0.6147 |
T1mal | 0.50322 (2) | 0.317860 (14) | 0.116120 (14) | 0.00629 (6) | 0.2903 |
T2oal | 0.68549 (2) | 0.109124 (14) | 0.157906 (14) | 0.00628 (7) | 0.2892 |
T2mal | 0.18112 (2) | 0.379592 (14) | 0.178567 (14) | 0.00620 (7) | 0.3308 |
Odm | 0.68954 (7) | 0.36713 (4) | 0.21564 (4) | 0.01494 (17) | |
Oa2 | 0.58091 (7) | −0.00703 (4) | 0.13864 (4) | 0.00937 (16) | |
Odo | 0.30082 (7) | 0.39281 (4) | 0.30848 (4) | 0.01250 (16) | |
Oa1 | 0.49731 (7) | 0.37159 (4) | 0.01159 (4) | 0.01456 (17) | |
Obm | 0.31692 (8) | 0.35295 (5) | 0.12331 (5) | 0.01842 (19) | |
Obo | 0.81211 (7) | 0.10519 (4) | 0.09418 (5) | 0.01305 (17) | |
Ocm | 0.51537 (7) | 0.18933 (4) | 0.10749 (4) | 0.01322 (16) | |
Oco | 0.48688 (7) | 0.20767 (4) | −0.13904 (4) | 0.01220 (16) |
U11 | U22 | U33 | U12 | U13 | U23 | |
M1na | 0.00503 (18) | 0.0373 (4) | 0.0167 (3) | −0.00200 (19) | 0.00389 (18) | −0.0178 (3) |
M1ca | 0.00503 (18) | 0.0373 (4) | 0.0167 (3) | −0.00200 (19) | 0.00389 (18) | −0.0178 (3) |
M2ca | 0.00595 (19) | 0.0160 (3) | 0.0097 (2) | 0.00529 (15) | 0.00021 (15) | −0.00302 (17) |
T1osi | 0.00563 (9) | 0.00850 (9) | 0.00414 (9) | 0.00002 (6) | 0.00196 (7) | 0.00112 (6) |
T1msi | 0.00620 (9) | 0.00860 (9) | 0.00402 (9) | 0.00372 (6) | 0.00222 (7) | 0.00060 (6) |
T2osi | 0.00534 (9) | 0.00621 (9) | 0.00649 (9) | 0.00152 (6) | 0.00193 (7) | 0.00022 (6) |
T2msi | 0.00525 (9) | 0.00690 (9) | 0.00605 (9) | 0.00192 (6) | 0.00202 (7) | 0.00157 (6) |
T1oal | 0.00563 (9) | 0.00850 (9) | 0.00414 (9) | 0.00002 (6) | 0.00196 (7) | 0.00112 (6) |
T1mal | 0.00620 (9) | 0.00860 (9) | 0.00402 (9) | 0.00372 (6) | 0.00222 (7) | 0.00060 (6) |
T2oal | 0.00534 (9) | 0.00621 (9) | 0.00649 (9) | 0.00152 (6) | 0.00193 (7) | 0.00022 (6) |
T2mal | 0.00525 (9) | 0.00690 (9) | 0.00605 (9) | 0.00192 (6) | 0.00202 (7) | 0.00157 (6) |
Odm | 0.0115 (2) | 0.0134 (2) | 0.0124 (2) | 0.00250 (18) | −0.00117 (19) | −0.00159 (18) |
Oa2 | 0.0096 (2) | 0.0089 (2) | 0.0092 (2) | 0.00160 (16) | 0.00375 (18) | 0.00153 (16) |
Odo | 0.0118 (2) | 0.0126 (2) | 0.0083 (2) | 0.00098 (16) | −0.00004 (17) | 0.00162 (16) |
Oa1 | 0.0199 (3) | 0.0178 (2) | 0.0087 (2) | 0.00282 (18) | 0.0086 (2) | 0.00260 (17) |
Obm | 0.0131 (2) | 0.0173 (3) | 0.0281 (3) | 0.00269 (19) | 0.0126 (2) | −0.0017 (2) |
Obo | 0.0113 (2) | 0.0122 (2) | 0.0178 (2) | 0.00013 (17) | 0.00850 (19) | −0.00044 (18) |
Ocm | 0.0123 (2) | 0.0139 (2) | 0.0106 (2) | 0.00560 (16) | 0.00295 (18) | −0.00199 (16) |
Oco | 0.0113 (2) | 0.0143 (2) | 0.0108 (2) | −0.00021 (16) | 0.00463 (17) | 0.00180 (16) |
Ca0.892Na0Al1.525Si2.475O8 | γ = 89.781 (3)° |
Mr = 274.4 | V = 1334.15 (7) Å3 |
Triclinic, X1(αβγ)0† | Z = 8 |
q = 0.067470a* + 0.047770b* + -0.228960c* | F(000) = 529.156 |
a = 8.1640 (3) Å | Neutrons radiation, λ = 0.40-3.49 Å |
b = 12.8534 (2) Å | µ = 0.03 mm−1 |
c = 14.2098 (4) Å | T = 100 K |
α = 93.6187 (11)° | Cubic, yellow |
β = 116.2531 (15)° | 2.5 × 2 × 1.5 × 2 (radius) mm |
† 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. |
TOPAZ diffractometer | 45240 independent reflections |
Radiation source: The ORNL Spallation Neutron Scource | 38533 reflections with I > 3σ(I) |
time–of–flight Laue scans | θmax = 78.4°, θmin = 7.5° |
Absorption correction: for a sphere C. W. Dwiggins, Jr., Acta Cryst. A31, 395 (1975). | h = −16→16 |
Tmin = 0.945, Tmax = 0.960 | k = −25→25 |
45240 measured reflections | l = −28→28 |
Refinement on F2 | 202 constraints |
R[F2 > 2σ(F2)] = 0.076 | Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0100000007I2) |
wR(F2) = 0.255 | (Δ/σ)max = 0.019 |
S = 1.69 | Δρmax = 3.73 e Å−3 |
45240 reflections | Δρmin = −3.11 e Å−3 |
641 parameters | Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974) |
1 restraint | Extinction coefficient: 1.6 (2) |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
M1 | 0.2699 (8) | −0.0348 (7) | 0.0902 (5) | 0.0114 (3) | 0.282 (4) |
M1.5 | 0.2638 (4) | −0.0012 (3) | 0.0723 (3) | 0.0179 (12) | 0.203 (8) |
M2 | 0.2713 (2) | 0.03127 (19) | 0.04822 (17) | 0.0102 (3) | 0.407 (9) |
T1osi | 0.49371 (6) | 0.33567 (4) | −0.10669 (4) | 0.00648 (11) | 0.3927 |
T1msi | 0.50327 (6) | 0.31789 (3) | 0.11609 (3) | 0.00622 (10) | 0.7052 |
T2osi | 0.68554 (6) | 0.10902 (3) | 0.15793 (3) | 0.00545 (10) | 0.6732 |
T2msi | 0.18114 (6) | 0.37961 (3) | 0.17859 (4) | 0.00598 (10) | 0.7038 |
T1oal | 0.49371 (6) | 0.33567 (4) | −0.10669 (4) | 0.00648 (11) | 0.6073 |
T1mal | 0.50327 (6) | 0.31789 (3) | 0.11609 (3) | 0.00622 (10) | 0.2948 |
T2oal | 0.68554 (6) | 0.10902 (3) | 0.15793 (3) | 0.00545 (10) | 0.3267 |
T2mal | 0.18114 (6) | 0.37961 (3) | 0.17859 (4) | 0.00598 (10) | 0.2962 |
Oa1 | 0.49739 (6) | 0.37149 (3) | 0.01155 (3) | 0.01558 (11) | |
Oa2 | 0.58065 (4) | −0.00696 (2) | 0.13884 (3) | 0.00881 (8) | |
Obo | 0.81167 (5) | 0.10494 (3) | 0.09421 (3) | 0.01299 (10) | |
Obm | 0.31692 (6) | 0.35304 (3) | 0.12329 (4) | 0.01876 (13) | |
Oco | 0.48682 (5) | 0.20766 (3) | −0.13903 (3) | 0.01294 (10) | |
Ocm | 0.51543 (5) | 0.18911 (3) | 0.10780 (3) | 0.01433 (10) | |
Odo | 0.30051 (5) | 0.39284 (3) | 0.30864 (3) | 0.01269 (9) | |
Odm | 0.68946 (5) | 0.36691 (3) | 0.21574 (3) | 0.01517 (10) |
U11 | U22 | U33 | U12 | U13 | U23 | |
M1 | 0.0074 (4) | 0.0161 (5) | 0.0114 (5) | −0.0047 (3) | 0.0058 (4) | −0.0070 (4) |
M1.5 | 0.0067 (7) | 0.026 (3) | 0.0163 (15) | 0.0003 (9) | 0.0025 (8) | −0.0090 (17) |
M2 | 0.0056 (3) | 0.0125 (4) | 0.0097 (4) | 0.0019 (2) | 0.0014 (3) | −0.0036 (3) |
T1osi | 0.00558 (14) | 0.00967 (15) | 0.00406 (15) | −0.00280 (11) | 0.00194 (12) | 0.00081 (11) |
T1msi | 0.00563 (13) | 0.00926 (14) | 0.00341 (14) | 0.00267 (10) | 0.00177 (11) | −0.00022 (10) |
T2osi | 0.00453 (13) | 0.00510 (12) | 0.00564 (15) | 0.00013 (9) | 0.00142 (11) | −0.00077 (10) |
T2msi | 0.00488 (13) | 0.00656 (13) | 0.00590 (15) | −0.00078 (10) | 0.00178 (11) | 0.00084 (10) |
T1oal | 0.00558 (14) | 0.00967 (15) | 0.00406 (15) | −0.00280 (11) | 0.00194 (12) | 0.00081 (11) |
T1mal | 0.00563 (13) | 0.00926 (14) | 0.00341 (14) | 0.00267 (10) | 0.00177 (11) | −0.00022 (10) |
T2oal | 0.00453 (13) | 0.00510 (12) | 0.00564 (15) | 0.00013 (9) | 0.00142 (11) | −0.00077 (10) |
T2mal | 0.00488 (13) | 0.00656 (13) | 0.00590 (15) | −0.00078 (10) | 0.00178 (11) | 0.00084 (10) |
Oa1 | 0.02050 (17) | 0.02095 (16) | 0.00808 (14) | 0.00110 (12) | 0.00867 (12) | 0.00251 (10) |
Oa2 | 0.00846 (11) | 0.00878 (10) | 0.00836 (12) | −0.00098 (8) | 0.00292 (9) | 0.00089 (8) |
Obo | 0.01156 (13) | 0.01168 (12) | 0.01754 (16) | −0.00259 (9) | 0.00832 (12) | −0.00108 (10) |
Obm | 0.01365 (15) | 0.01521 (14) | 0.0313 (2) | −0.00008 (11) | 0.01425 (15) | −0.00414 (13) |
Oco | 0.01140 (12) | 0.01543 (13) | 0.01131 (14) | −0.00391 (10) | 0.00433 (10) | 0.00121 (9) |
Ocm | 0.01228 (13) | 0.01599 (14) | 0.01049 (14) | 0.00550 (10) | 0.00181 (10) | −0.00353 (10) |
Odo | 0.01128 (13) | 0.01409 (12) | 0.00787 (13) | −0.00169 (9) | −0.00023 (10) | 0.00122 (9) |
Odm | 0.01121 (13) | 0.01457 (13) | 0.01122 (15) | 0.00075 (10) | −0.00219 (10) | −0.00341 (10) |
Ca0.55Na0.45Al1.55Si2.45O8 | γ = 89.8247 (14)° |
Mr = 271 | V = 1334.56 (4) Å3 |
Triclinic, X1(αβγ)0† | Z = 8 |
q = 0.060260a* + 0.054400b* + -0.214700c* | F(000) = 1075 |
a = 8.1690 (2) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 12.8537 (1) Å | µ = 1.28 mm−1 |
c = 14.2096 (2) Å | T = 100 K |
α = 93.6017 (7)° | Block |
β = 116.2891 (10)° | 0.12 × 0.11 × 0.06 mm |
† 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 = 0.111 |
Radiation source: X-ray tube | θmax = 30.5°, θmin = 1.9° |
Graphite monochromator | h = −10→11 |
32770 measured reflections | k = −18→18 |
10151 independent reflections | l = −20→20 |
4654 reflections with I > 3σ(I) |
Refinement on F2 | 0 restraints |
R[F2 > 2σ(F2)] = 0.033 | 251 constraints |
wR(F2) = 0.098 | Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0016I2) |
S = 1.02 | (Δ/σ)max = 0.047 |
10151 reflections | Δρmax = 0.71 e Å−3 |
640 parameters | Δρmin = −0.54 e Å−3 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
M1na | 0.2679 (2) | −0.0124 (3) | 0.0798 (4) | 0.0240 (6) | 0.45 |
M1ca | 0.2679 (2) | −0.0124 (3) | 0.0798 (4) | 0.0240 (6) | 0.200 (9) |
M2ca | 0.2704 (3) | 0.0284 (2) | 0.04877 (16) | 0.0226 (6) | 0.350 (9) |
T1osi | 0.49389 (4) | 0.33579 (2) | −0.10687 (2) | 0.00767 (10) | 0.395 |
T1msi | 0.50301 (4) | 0.31770 (2) | 0.11601 (2) | 0.00770 (10) | 0.6937 |
T2osi | 0.68535 (4) | 0.10907 (2) | 0.15792 (2) | 0.00753 (10) | 0.7026 |
T2msi | 0.18102 (4) | 0.37939 (2) | 0.17848 (2) | 0.00761 (10) | 0.6587 |
T1oal | 0.49389 (4) | 0.33579 (2) | −0.10687 (2) | 0.00767 (10) | 0.605 |
T1mal | 0.50301 (4) | 0.31770 (2) | 0.11601 (2) | 0.00770 (10) | 0.3063 |
T2oal | 0.68535 (4) | 0.10907 (2) | 0.15792 (2) | 0.00753 (10) | 0.2974 |
T2mal | 0.18102 (4) | 0.37939 (2) | 0.17848 (2) | 0.00761 (10) | 0.3413 |
Odm | 0.68947 (11) | 0.36701 (6) | 0.21598 (6) | 0.0163 (3) | |
Oa2 | 0.58028 (10) | −0.00712 (6) | 0.13878 (6) | 0.0108 (2) | |
Odo | 0.30110 (10) | 0.39275 (6) | 0.30843 (6) | 0.0136 (3) | |
Oa1 | 0.49801 (11) | 0.37179 (6) | 0.01139 (6) | 0.0154 (3) | |
Obm | 0.31645 (11) | 0.35296 (6) | 0.12292 (7) | 0.0197 (3) | |
Obo | 0.81176 (11) | 0.10494 (6) | 0.09420 (6) | 0.0143 (3) | |
Ocm | 0.51482 (11) | 0.18923 (6) | 0.10723 (6) | 0.0145 (3) | |
Oco | 0.48674 (11) | 0.20788 (6) | −0.13966 (6) | 0.0137 (3) |
U11 | U22 | U33 | U12 | U13 | U23 | |
M1na | 0.0093 (4) | 0.0404 (13) | 0.0186 (9) | −0.0020 (5) | 0.0057 (4) | −0.0202 (8) |
M1ca | 0.0093 (4) | 0.0404 (13) | 0.0186 (9) | −0.0020 (5) | 0.0057 (4) | −0.0202 (8) |
M2ca | 0.0146 (6) | 0.0282 (12) | 0.0191 (8) | 0.0054 (6) | 0.0037 (5) | −0.0111 (8) |
T1osi | 0.00990 (14) | 0.00835 (14) | 0.00568 (12) | −0.00085 (10) | 0.00439 (10) | −0.00045 (10) |
T1msi | 0.01046 (14) | 0.00848 (13) | 0.00499 (12) | 0.00334 (10) | 0.00438 (10) | −0.00105 (10) |
T2osi | 0.00964 (14) | 0.00509 (12) | 0.00798 (13) | 0.00099 (10) | 0.00425 (10) | −0.00148 (10) |
T2msi | 0.00967 (14) | 0.00633 (13) | 0.00746 (13) | 0.00104 (10) | 0.00445 (10) | −0.00017 (10) |
T1oal | 0.00990 (14) | 0.00835 (14) | 0.00568 (12) | −0.00085 (10) | 0.00439 (10) | −0.00045 (10) |
T1mal | 0.01046 (14) | 0.00848 (13) | 0.00499 (12) | 0.00334 (10) | 0.00438 (10) | −0.00105 (10) |
T2oal | 0.00964 (14) | 0.00509 (12) | 0.00798 (13) | 0.00099 (10) | 0.00425 (10) | −0.00148 (10) |
T2mal | 0.00967 (14) | 0.00633 (13) | 0.00746 (13) | 0.00104 (10) | 0.00445 (10) | −0.00017 (10) |
Odm | 0.0166 (4) | 0.0128 (4) | 0.0125 (3) | 0.0018 (3) | 0.0008 (3) | −0.0037 (3) |
Oa2 | 0.0144 (4) | 0.0087 (3) | 0.0093 (3) | 0.0006 (3) | 0.0053 (3) | −0.0001 (3) |
Odo | 0.0150 (4) | 0.0118 (4) | 0.0097 (3) | 0.0002 (3) | 0.0017 (3) | 0.0000 (3) |
Oa1 | 0.0238 (4) | 0.0175 (4) | 0.0081 (3) | 0.0018 (3) | 0.0100 (3) | 0.0015 (3) |
Obm | 0.0182 (4) | 0.0164 (4) | 0.0294 (5) | 0.0018 (3) | 0.0156 (4) | −0.0039 (3) |
Obo | 0.0165 (4) | 0.0105 (3) | 0.0193 (4) | −0.0009 (3) | 0.0114 (3) | −0.0017 (3) |
Ocm | 0.0156 (4) | 0.0148 (4) | 0.0109 (3) | 0.0053 (3) | 0.0045 (3) | −0.0034 (3) |
Oco | 0.0148 (4) | 0.0150 (4) | 0.0117 (3) | −0.0016 (3) | 0.0064 (3) | −0.0004 (3) |
Ca0.57Na0.43Al1.57Si2.43O8 | γ = 90.086 (3)° |
Mr = 271.3 | V = 1337.33 (7) Å3 |
Triclinic, X1(αβγ)0† | Z = 8 |
q = 0.035690a* + 0.062230b* + -0.155820c* | F(000) = 1076 |
a = 8.1742 (3) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 12.8639 (2) Å | µ = 1.29 mm−1 |
c = 14.2056 (4) Å | T = 100 K |
α = 93.4852 (10)° | Block |
β = 116.1830 (12)° | 0.14 × 0.10 × 0.06 mm |
† 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 = 0.047 |
Radiation source: X-ray tube | θmax = 30.5°, θmin = 2.0° |
Graphite monochromator | h = −11→11 |
32224 measured reflections | k = −18→18 |
10156 independent reflections | l = −20→20 |
5174 reflections with I > 3σ(I) |
Refinement on F2 | 0 restraints |
R[F2 > 2σ(F2)] = 0.032 | 251 constraints |
wR(F2) = 0.103 | Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0016I2) |
S = 1.19 | (Δ/σ)max = 0.048 |
10156 reflections | Δρmax = 0.65 e Å−3 |
640 parameters | Δρmin = −0.51 e Å−3 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
M1na | 0.26733 (17) | −0.0126 (5) | 0.0809 (4) | 0.0355 (8) | 0.43 |
M1ca | 0.26733 (17) | −0.0126 (5) | 0.0809 (4) | 0.0355 (8) | 0.157 (7) |
M2ca | 0.27168 (13) | 0.02922 (9) | 0.04881 (11) | 0.0235 (3) | 0.413 (7) |
T1osi | 0.49399 (3) | 0.335834 (19) | −0.107278 (19) | 0.01035 (9) | 0.4365 |
T1msi | 0.50305 (3) | 0.317133 (19) | 0.115816 (18) | 0.01054 (9) | 0.6699 |
T2osi | 0.68551 (3) | 0.109170 (19) | 0.158599 (19) | 0.01048 (9) | 0.686 |
T2msi | 0.18175 (3) | 0.379182 (19) | 0.178577 (18) | 0.01021 (9) | 0.6375 |
T1oal | 0.49399 (3) | 0.335834 (19) | −0.107278 (19) | 0.01035 (9) | 0.5635 |
T1mal | 0.50305 (3) | 0.317133 (19) | 0.115816 (18) | 0.01054 (9) | 0.3301 |
T2oal | 0.68551 (3) | 0.109170 (19) | 0.158599 (19) | 0.01048 (9) | 0.314 |
T2mal | 0.18175 (3) | 0.379182 (19) | 0.178577 (18) | 0.01021 (9) | 0.3625 |
Odm | 0.68986 (10) | 0.36669 (6) | 0.21552 (6) | 0.0229 (3) | |
Oa2 | 0.58097 (9) | −0.00753 (5) | 0.13920 (5) | 0.0152 (2) | |
Odo | 0.30206 (9) | 0.39265 (6) | 0.30833 (5) | 0.0191 (2) | |
Oa1 | 0.49779 (10) | 0.37116 (6) | 0.01061 (5) | 0.0206 (3) | |
Obm | 0.31655 (10) | 0.35351 (6) | 0.12216 (6) | 0.0260 (3) | |
Obo | 0.81245 (10) | 0.10511 (6) | 0.09454 (6) | 0.0200 (3) | |
Ocm | 0.51374 (9) | 0.18815 (6) | 0.10740 (5) | 0.0204 (2) | |
Oco | 0.48633 (10) | 0.20879 (6) | −0.14011 (5) | 0.0196 (2) |
U11 | U22 | U33 | U12 | U13 | U23 | |
M1na | 0.0099 (4) | 0.0648 (18) | 0.0266 (11) | −0.0066 (5) | 0.0070 (4) | −0.0264 (12) |
M1ca | 0.0099 (4) | 0.0648 (18) | 0.0266 (11) | −0.0066 (5) | 0.0070 (4) | −0.0264 (12) |
M2ca | 0.0136 (3) | 0.0299 (6) | 0.0209 (4) | 0.0059 (3) | 0.0030 (3) | −0.0072 (4) |
T1osi | 0.01009 (12) | 0.01258 (13) | 0.00826 (12) | −0.00199 (9) | 0.00389 (9) | 0.00139 (9) |
T1msi | 0.01065 (12) | 0.01311 (12) | 0.00767 (11) | 0.00368 (9) | 0.00380 (9) | 0.00134 (9) |
T2osi | 0.00985 (12) | 0.00943 (12) | 0.01115 (12) | 0.00059 (9) | 0.00370 (9) | 0.00079 (9) |
T2msi | 0.00964 (12) | 0.01011 (12) | 0.01037 (12) | 0.00082 (9) | 0.00376 (9) | 0.00222 (9) |
T1oal | 0.01009 (12) | 0.01258 (13) | 0.00826 (12) | −0.00199 (9) | 0.00389 (9) | 0.00139 (9) |
T1mal | 0.01065 (12) | 0.01311 (12) | 0.00767 (11) | 0.00368 (9) | 0.00380 (9) | 0.00134 (9) |
T2oal | 0.00985 (12) | 0.00943 (12) | 0.01115 (12) | 0.00059 (9) | 0.00370 (9) | 0.00079 (9) |
T2mal | 0.00964 (12) | 0.01011 (12) | 0.01037 (12) | 0.00082 (9) | 0.00376 (9) | 0.00222 (9) |
Odm | 0.0199 (4) | 0.0228 (4) | 0.0160 (3) | 0.0014 (3) | −0.0006 (3) | −0.0019 (3) |
Oa2 | 0.0148 (3) | 0.0128 (3) | 0.0161 (3) | 0.0003 (2) | 0.0049 (2) | 0.0033 (2) |
Odo | 0.0185 (3) | 0.0199 (3) | 0.0128 (3) | 0.0006 (3) | 0.0012 (3) | 0.0026 (2) |
Oa1 | 0.0274 (4) | 0.0257 (4) | 0.0118 (3) | 0.0023 (3) | 0.0112 (3) | 0.0043 (3) |
Obm | 0.0208 (4) | 0.0266 (4) | 0.0361 (4) | 0.0028 (3) | 0.0180 (3) | −0.0010 (3) |
Obo | 0.0191 (3) | 0.0189 (3) | 0.0254 (4) | −0.0027 (3) | 0.0132 (3) | −0.0003 (3) |
Ocm | 0.0187 (3) | 0.0197 (3) | 0.0181 (3) | 0.0066 (3) | 0.0040 (3) | −0.0007 (3) |
Oco | 0.0191 (3) | 0.0197 (3) | 0.0201 (3) | −0.0033 (3) | 0.0087 (3) | 0.0014 (3) |
Ca0.59Na0.41Al1.59Si2.41O8 | γ = 89.9327 (13)° |
Mr = 271.7 | V = 1336.51 (3) Å3 |
Triclinic, X1(αβγ)0† | Z = 8 |
q = 0.052470a* + 0.058830b* + -0.194380c* | F(000) = 1076 |
a = 8.1729 (1) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 12.8590 (1) Å | µ = 1.31 mm−1 |
c = 14.2110 (2) Å | T = 100 K |
α = 93.5722 (5)° | Block |
β = 116.2323 (7)° | 0.08 × 0.06 × 0.04 mm |
† 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 = 0.089 |
Radiation source: X-ray tube | θmax = 42.6°, θmin = 0.6° |
Graphite monochromator | h = −12→15 |
63069 measured reflections | k = −24→24 |
18772 independent reflections | l = −26→21 |
5597 reflections with I > 3σ(I) |
Refinement on F2 | 0 restraints |
R[F2 > 2σ(F2)] = 0.033 | 251 constraints |
wR(F2) = 0.082 | Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0004I2) |
S = 0.94 | (Δ/σ)max = 0.035 |
18772 reflections | Δρmax = 0.92 e Å−3 |
640 parameters | Δρmin = −0.61 e Å−3 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
M1na | 0.26845 (18) | −0.0119 (3) | 0.0805 (3) | 0.0247 (5) | 0.41 |
M1ca | 0.26845 (18) | −0.0119 (3) | 0.0805 (3) | 0.0247 (5) | 0.227 (7) |
M2ca | 0.2697 (2) | 0.02931 (13) | 0.04771 (11) | 0.0200 (4) | 0.363 (7) |
T1osi | 0.49400 (3) | 0.336104 (17) | −0.107020 (17) | 0.00866 (7) | 0.4016 |
T1msi | 0.50306 (3) | 0.317647 (16) | 0.115992 (16) | 0.00881 (7) | 0.6775 |
T2osi | 0.68488 (3) | 0.109018 (15) | 0.157879 (16) | 0.00879 (7) | 0.6861 |
T2msi | 0.18091 (3) | 0.379319 (16) | 0.178573 (16) | 0.00871 (7) | 0.6447 |
T1oal | 0.49400 (3) | 0.336104 (17) | −0.107020 (17) | 0.00866 (7) | 0.5984 |
T1mal | 0.50306 (3) | 0.317647 (16) | 0.115992 (16) | 0.00881 (7) | 0.3225 |
T2oal | 0.68488 (3) | 0.109018 (15) | 0.157879 (16) | 0.00879 (7) | 0.3138 |
T2mal | 0.18091 (3) | 0.379319 (16) | 0.178573 (16) | 0.00871 (7) | 0.3553 |
Odm | 0.68999 (8) | 0.36700 (4) | 0.21576 (4) | 0.0172 (2) | |
Oa2 | 0.57937 (7) | −0.00726 (4) | 0.13872 (4) | 0.01113 (18) | |
Odo | 0.30144 (7) | 0.39313 (4) | 0.30897 (4) | 0.01447 (19) | |
Oa1 | 0.49827 (8) | 0.37240 (4) | 0.01135 (4) | 0.0159 (2) | |
Obm | 0.31617 (8) | 0.35321 (4) | 0.12291 (5) | 0.0205 (2) | |
Obo | 0.81127 (8) | 0.10434 (4) | 0.09375 (4) | 0.0154 (2) | |
Ocm | 0.51394 (8) | 0.18893 (4) | 0.10663 (4) | 0.0149 (2) | |
Oco | 0.48663 (8) | 0.20841 (4) | −0.13992 (4) | 0.0140 (2) |
U11 | U22 | U33 | U12 | U13 | U23 | |
M1na | 0.0084 (3) | 0.0405 (10) | 0.0200 (8) | −0.0020 (4) | 0.0041 (3) | −0.0185 (6) |
M1ca | 0.0084 (3) | 0.0405 (10) | 0.0200 (8) | −0.0020 (4) | 0.0041 (3) | −0.0185 (6) |
M2ca | 0.0122 (5) | 0.0256 (8) | 0.0176 (6) | 0.0043 (4) | 0.0034 (4) | −0.0069 (5) |
T1osi | 0.00888 (10) | 0.00984 (10) | 0.00684 (10) | −0.00120 (7) | 0.00302 (8) | 0.00109 (7) |
T1msi | 0.00958 (10) | 0.00977 (9) | 0.00646 (9) | 0.00326 (7) | 0.00298 (8) | 0.00054 (7) |
T2osi | 0.00866 (10) | 0.00710 (9) | 0.00963 (10) | 0.00095 (7) | 0.00320 (8) | 0.00018 (7) |
T2msi | 0.00874 (10) | 0.00766 (9) | 0.00899 (10) | 0.00084 (7) | 0.00311 (8) | 0.00157 (7) |
T1oal | 0.00888 (10) | 0.00984 (10) | 0.00684 (10) | −0.00120 (7) | 0.00302 (8) | 0.00109 (7) |
T1mal | 0.00958 (10) | 0.00977 (9) | 0.00646 (9) | 0.00326 (7) | 0.00298 (8) | 0.00054 (7) |
T2oal | 0.00866 (10) | 0.00710 (9) | 0.00963 (10) | 0.00095 (7) | 0.00320 (8) | 0.00018 (7) |
T2mal | 0.00874 (10) | 0.00766 (9) | 0.00899 (10) | 0.00084 (7) | 0.00311 (8) | 0.00157 (7) |
Odm | 0.0144 (3) | 0.0146 (3) | 0.0128 (3) | 0.0016 (2) | −0.0023 (2) | −0.0027 (2) |
Oa2 | 0.0125 (3) | 0.0098 (2) | 0.0099 (2) | 0.00091 (18) | 0.0038 (2) | 0.00150 (18) |
Odo | 0.0140 (3) | 0.0136 (3) | 0.0098 (2) | −0.0001 (2) | −0.0003 (2) | 0.0013 (2) |
Oa1 | 0.0221 (3) | 0.0182 (3) | 0.0090 (3) | 0.0010 (2) | 0.0082 (2) | 0.0023 (2) |
Obm | 0.0162 (3) | 0.0174 (3) | 0.0315 (4) | 0.0012 (2) | 0.0143 (3) | −0.0028 (2) |
Obo | 0.0150 (3) | 0.0120 (3) | 0.0216 (3) | −0.0016 (2) | 0.0106 (2) | −0.0007 (2) |
Ocm | 0.0145 (3) | 0.0150 (3) | 0.0109 (3) | 0.0047 (2) | 0.0022 (2) | −0.0021 (2) |
Oco | 0.0139 (3) | 0.0147 (3) | 0.0126 (3) | −0.0021 (2) | 0.0051 (2) | 0.0011 (2) |
Ca0.6Na0.4Al1.6Si2.4O8 | γ = 90.1720 (14)° |
Mr = 271.8 | V = 1335.89 (4) Å3 |
Triclinic, X1(αβγ)0† | Z = 8 |
q = 0.048700a* + 0.059280b* + -0.184920c* | F(000) = 1078 |
a = 8.1719 (2) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 12.8602 (1) Å | µ = 1.31 mm−1 |
c = 14.2016 (2) Å | T = 100 K |
α = 93.5140 (7)° | Block |
β = 116.1984 (10)° | 0.11 × 0.11 × 0.06 mm |
† 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 = 0.093 |
Radiation source: X-ray tube | θmax = 30.5°, θmin = 2.0° |
Graphite monochromator | h = −11→10 |
32383 measured reflections | k = −18→18 |
10094 independent reflections | l = −20→20 |
4867 reflections with I > 3σ(I) |
Refinement on F2 | 0 restraints |
R[F2 > 2σ(F2)] = 0.032 | 251 constraints |
wR(F2) = 0.102 | Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0016I2) |
S = 1.11 | (Δ/σ)max = 0.042 |
10094 reflections | Δρmax = 0.80 e Å−3 |
640 parameters | Δρmin = −0.50 e Å−3 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
M1na | 0.26693 (15) | −0.0116 (4) | 0.0809 (4) | 0.0279 (7) | 0.4 |
M1ca | 0.26693 (15) | −0.0116 (4) | 0.0809 (4) | 0.0279 (7) | 0.210 (8) |
M2ca | 0.27110 (14) | 0.03072 (8) | 0.04692 (11) | 0.0154 (3) | 0.390 (8) |
T1osi | 0.49403 (4) | 0.33653 (2) | −0.107213 (19) | 0.00805 (9) | 0.4432 |
T1msi | 0.50284 (3) | 0.31708 (2) | 0.115766 (19) | 0.00819 (9) | 0.6599 |
T2osi | 0.68485 (3) | 0.10881 (2) | 0.158132 (19) | 0.00842 (9) | 0.6696 |
T2msi | 0.18081 (3) | 0.37889 (2) | 0.178573 (19) | 0.00803 (9) | 0.6274 |
T1oal | 0.49403 (4) | 0.33653 (2) | −0.107213 (19) | 0.00805 (9) | 0.5568 |
T1mal | 0.50284 (3) | 0.31708 (2) | 0.115766 (19) | 0.00819 (9) | 0.3401 |
T2oal | 0.68485 (3) | 0.10881 (2) | 0.158132 (19) | 0.00842 (9) | 0.3304 |
T2mal | 0.18081 (3) | 0.37889 (2) | 0.178573 (19) | 0.00803 (9) | 0.3726 |
Odm | 0.69018 (10) | 0.36661 (6) | 0.21570 (6) | 0.0184 (3) | |
Oa2 | 0.57920 (9) | −0.00801 (5) | 0.13894 (5) | 0.0114 (2) | |
Odo | 0.30173 (9) | 0.39301 (6) | 0.30882 (5) | 0.0152 (2) | |
Oa1 | 0.49786 (10) | 0.37196 (6) | 0.01068 (5) | 0.0167 (3) | |
Obm | 0.31594 (10) | 0.35299 (6) | 0.12222 (6) | 0.0211 (3) | |
Obo | 0.81207 (10) | 0.10363 (6) | 0.09398 (6) | 0.0161 (3) | |
Ocm | 0.51333 (10) | 0.18807 (6) | 0.10630 (5) | 0.0159 (2) | |
Oco | 0.48700 (10) | 0.20951 (6) | −0.14038 (5) | 0.0148 (2) |
U11 | U22 | U33 | U12 | U13 | U23 | |
M1na | 0.0054 (3) | 0.0545 (13) | 0.0182 (11) | −0.0049 (4) | 0.0035 (3) | −0.0234 (10) |
M1ca | 0.0054 (3) | 0.0545 (13) | 0.0182 (11) | −0.0049 (4) | 0.0035 (3) | −0.0234 (10) |
M2ca | 0.0086 (3) | 0.0215 (6) | 0.0119 (4) | 0.0034 (2) | 0.0014 (2) | −0.0049 (3) |
T1osi | 0.00684 (12) | 0.01174 (13) | 0.00532 (12) | −0.00249 (9) | 0.00247 (9) | 0.00072 (9) |
T1msi | 0.00710 (12) | 0.01195 (13) | 0.00486 (12) | 0.00227 (9) | 0.00207 (9) | 0.00012 (9) |
T2osi | 0.00673 (12) | 0.00914 (12) | 0.00808 (12) | −0.00003 (9) | 0.00217 (9) | −0.00018 (9) |
T2msi | 0.00632 (12) | 0.00958 (12) | 0.00744 (12) | −0.00033 (9) | 0.00228 (9) | 0.00120 (9) |
T1oal | 0.00684 (12) | 0.01174 (13) | 0.00532 (12) | −0.00249 (9) | 0.00247 (9) | 0.00072 (9) |
T1mal | 0.00710 (12) | 0.01195 (13) | 0.00486 (12) | 0.00227 (9) | 0.00207 (9) | 0.00012 (9) |
T2oal | 0.00673 (12) | 0.00914 (12) | 0.00808 (12) | −0.00003 (9) | 0.00217 (9) | −0.00018 (9) |
T2mal | 0.00632 (12) | 0.00958 (12) | 0.00744 (12) | −0.00033 (9) | 0.00228 (9) | 0.00120 (9) |
Odm | 0.0140 (3) | 0.0180 (4) | 0.0133 (3) | 0.0017 (3) | −0.0024 (3) | −0.0029 (3) |
Oa2 | 0.0109 (3) | 0.0124 (3) | 0.0099 (3) | −0.0003 (2) | 0.0037 (2) | 0.0013 (2) |
Odo | 0.0133 (3) | 0.0163 (3) | 0.0098 (3) | −0.0011 (3) | −0.0006 (3) | 0.0013 (2) |
Oa1 | 0.0232 (4) | 0.0224 (4) | 0.0073 (3) | 0.0011 (3) | 0.0090 (3) | 0.0030 (3) |
Obm | 0.0153 (4) | 0.0205 (4) | 0.0313 (4) | 0.0001 (3) | 0.0142 (3) | −0.0034 (3) |
Obo | 0.0150 (3) | 0.0150 (3) | 0.0210 (4) | −0.0019 (3) | 0.0108 (3) | −0.0011 (3) |
Ocm | 0.0138 (3) | 0.0185 (3) | 0.0113 (3) | 0.0041 (3) | 0.0022 (3) | −0.0022 (3) |
Oco | 0.0131 (3) | 0.0182 (3) | 0.0126 (3) | −0.0034 (3) | 0.0052 (3) | 0.0013 (3) |
Ca0.6Na0.4Al1.6Si2.4O8 | γ = 90.049 (3)° |
Mr = 271.8 | V = 1333.69 (7) Å3 |
Triclinic, X1(αβγ)0† | Z = 8 |
q = 0.048770a* + 0.066330b* + -0.190800c* | F(000) = 1072 |
a = 8.1652 (3) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 12.8518 (2) Å | µ = 1.31 mm−1 |
c = 14.2036 (4) Å | T = 100 K |
α = 93.5933 (9)° | Block |
β = 116.2311 (9)° | 0.12 × 0.07 × 0.04 mm |
† 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 = 0.086 |
Radiation source: X-ray tube | θmax = 30.6°, θmin = 1.9° |
Graphite monochromator | h = −11→11 |
39876 measured reflections | k = −18→18 |
10151 independent reflections | l = −20→20 |
5543 reflections with I > 3σ(I) |
Refinement on F2 | 0 restraints |
R[F2 > 2σ(F2)] = 0.036 | 251 constraints |
wR(F2) = 0.090 | Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0004I2) |
S = 1.66 | (Δ/σ)max = 0.048 |
10151 reflections | Δρmax = 0.76 e Å−3 |
640 parameters | Δρmin = −0.64 e Å−3 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
M1na | 0.2679 (2) | −0.0117 (5) | 0.0811 (6) | 0.0274 (8) | 0.4 |
M1ca | 0.2679 (2) | −0.0117 (5) | 0.0811 (6) | 0.0274 (8) | 0.214 (11) |
M2ca | 0.2702 (2) | 0.03016 (12) | 0.04722 (13) | 0.0181 (5) | 0.386 (11) |
T1osi | 0.49405 (4) | 0.33658 (2) | −0.10701 (2) | 0.01024 (10) | 0.4165 |
T1msi | 0.50314 (4) | 0.31745 (2) | 0.11584 (2) | 0.01035 (10) | 0.6705 |
T2osi | 0.68461 (4) | 0.10881 (2) | 0.15787 (2) | 0.01044 (10) | 0.6873 |
T2msi | 0.18079 (4) | 0.37915 (2) | 0.17857 (2) | 0.01011 (10) | 0.6257 |
T1oal | 0.49405 (4) | 0.33658 (2) | −0.10701 (2) | 0.01024 (10) | 0.5835 |
T1mal | 0.50314 (4) | 0.31745 (2) | 0.11584 (2) | 0.01035 (10) | 0.3295 |
T2oal | 0.68461 (4) | 0.10881 (2) | 0.15787 (2) | 0.01044 (10) | 0.3127 |
T2mal | 0.18079 (4) | 0.37915 (2) | 0.17857 (2) | 0.01011 (10) | 0.3743 |
Odm | 0.69029 (10) | 0.36673 (6) | 0.21601 (6) | 0.0188 (3) | |
Oa2 | 0.57888 (9) | −0.00765 (5) | 0.13854 (5) | 0.0127 (2) | |
Odo | 0.30170 (10) | 0.39340 (5) | 0.30901 (6) | 0.0159 (3) | |
Oa1 | 0.49836 (10) | 0.37219 (6) | 0.01128 (6) | 0.0174 (3) | |
Obm | 0.31622 (10) | 0.35308 (6) | 0.12242 (7) | 0.0218 (3) | |
Obo | 0.81120 (10) | 0.10389 (5) | 0.09370 (6) | 0.0168 (3) | |
Ocm | 0.51375 (10) | 0.18838 (6) | 0.10628 (6) | 0.0165 (3) | |
Oco | 0.48682 (10) | 0.20902 (6) | −0.14023 (6) | 0.0153 (3) |
U11 | U22 | U33 | U12 | U13 | U23 | |
M1na | 0.0125 (4) | 0.0423 (13) | 0.0241 (15) | −0.0040 (5) | 0.0078 (5) | −0.0195 (11) |
M1ca | 0.0125 (4) | 0.0423 (13) | 0.0241 (15) | −0.0040 (5) | 0.0078 (5) | −0.0195 (11) |
M2ca | 0.0136 (5) | 0.0223 (8) | 0.0159 (6) | 0.0036 (4) | 0.0050 (4) | −0.0058 (5) |
T1osi | 0.01223 (13) | 0.01008 (12) | 0.01005 (14) | −0.00190 (10) | 0.00659 (11) | −0.00048 (10) |
T1msi | 0.01267 (13) | 0.01013 (12) | 0.00963 (14) | 0.00189 (10) | 0.00640 (11) | −0.00094 (10) |
T2osi | 0.01224 (13) | 0.00772 (11) | 0.01232 (14) | −0.00036 (9) | 0.00655 (11) | −0.00130 (10) |
T2msi | 0.01171 (13) | 0.00847 (12) | 0.01136 (14) | 0.00001 (9) | 0.00626 (11) | 0.00022 (10) |
T1oal | 0.01223 (13) | 0.01008 (12) | 0.01005 (14) | −0.00190 (10) | 0.00659 (11) | −0.00048 (10) |
T1mal | 0.01267 (13) | 0.01013 (12) | 0.00963 (14) | 0.00189 (10) | 0.00640 (11) | −0.00094 (10) |
T2oal | 0.01224 (13) | 0.00772 (11) | 0.01232 (14) | −0.00036 (9) | 0.00655 (11) | −0.00130 (10) |
T2mal | 0.01171 (13) | 0.00847 (12) | 0.01136 (14) | 0.00001 (9) | 0.00626 (11) | 0.00022 (10) |
Odm | 0.0176 (4) | 0.0154 (3) | 0.0153 (4) | 0.0017 (3) | 0.0005 (3) | −0.0039 (3) |
Oa2 | 0.0162 (3) | 0.0104 (3) | 0.0122 (3) | −0.0007 (2) | 0.0071 (3) | −0.0003 (3) |
Odo | 0.0180 (4) | 0.0128 (3) | 0.0128 (4) | −0.0009 (3) | 0.0032 (3) | −0.0002 (3) |
Oa1 | 0.0261 (4) | 0.0177 (3) | 0.0115 (4) | 0.0003 (3) | 0.0113 (3) | 0.0003 (3) |
Obm | 0.0195 (4) | 0.0177 (4) | 0.0331 (5) | 0.0005 (3) | 0.0170 (4) | −0.0037 (3) |
Obo | 0.0183 (4) | 0.0122 (3) | 0.0239 (4) | −0.0021 (3) | 0.0135 (3) | −0.0019 (3) |
Ocm | 0.0184 (4) | 0.0155 (3) | 0.0137 (4) | 0.0031 (3) | 0.0060 (3) | −0.0028 (3) |
Oco | 0.0173 (4) | 0.0145 (3) | 0.0152 (4) | −0.0026 (3) | 0.0085 (3) | −0.0004 (3) |
Ca0.64Na0.36Al1.64Si2.36O8 | γ = 90.236 (3)° |
Mr = 272.5 | V = 1335.59 (6) Å3 |
Triclinic, X1(αβγ)0† | Z = 8 |
q = 0.038820a* + 0.065080b* + -0.167260c* | F(000) = 1081 |
a = 8.1684 (3) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 12.8620 (2) Å | µ = 1.34 mm−1 |
c = 14.2016 (2) Å | T = 100 K |
α = 93.5396 (7)° | Block |
β = 116.1820 (6)° | 0.14 × 0.11 × 0.07 mm |
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1, −x2, −x3, −x4; (3) x1, x2, x3+1/2, x4+1/2; (4) −x1, −x2, −x3+1/2, −x4+1/2; (5) x1+1/2, x2+1/2, x3, x4+1/2; (6) −x1+1/2, −x2+1/2, −x3, −x4+1/2; (7) x1+1/2, x2+1/2, x3+1/2, x4; (8) −x1+1/2, −x2+1/2, −x3+1/2, −x4. |
Bruker CCD diffractometer | Rint = 0.081 |
Radiation source: X-ray tube | θmax = 33.6°, θmin = 2.0° |
Graphite monochromator | h = −12→12 |
53585 measured reflections | k = −19→19 |
12249 independent reflections | l = −21→22 |
7543 reflections with I > 3σ(I) |
Refinement on F2 | 0 restraints |
R[F2 > 2σ(F2)] = 0.031 | 251 constraints |
wR(F2) = 0.100 | Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0016I2) |
S = 1.33 | (Δ/σ)max = 0.031 |
12249 reflections | Δρmax = 0.82 e Å−3 |
640 parameters | Δρmin = −0.51 e Å−3 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
M1na | 0.26621 (11) | −0.0121 (3) | 0.0823 (2) | 0.0226 (5) | 0.36 |
M1ca | 0.26621 (11) | −0.0121 (3) | 0.0823 (2) | 0.0226 (5) | 0.207 (5) |
M2ca | 0.27071 (7) | 0.03150 (5) | 0.04657 (8) | 0.01313 (19) | 0.433 (5) |
T1osi | 0.49422 (3) | 0.337024 (15) | −0.107269 (16) | 0.00619 (7) | 0.443 |
T1msi | 0.50285 (3) | 0.317151 (15) | 0.115774 (16) | 0.00655 (7) | 0.6419 |
T2osi | 0.68406 (3) | 0.108710 (15) | 0.157831 (17) | 0.00696 (7) | 0.6622 |
T2msi | 0.18046 (3) | 0.378931 (15) | 0.178696 (16) | 0.00665 (7) | 0.6129 |
T1oal | 0.49422 (3) | 0.337024 (15) | −0.107269 (16) | 0.00619 (7) | 0.557 |
T1mal | 0.50285 (3) | 0.317151 (15) | 0.115774 (16) | 0.00655 (7) | 0.3581 |
T2oal | 0.68406 (3) | 0.108710 (15) | 0.157831 (17) | 0.00696 (7) | 0.3378 |
T2mal | 0.18046 (3) | 0.378931 (15) | 0.178696 (16) | 0.00665 (7) | 0.3871 |
Odm | 0.69045 (8) | 0.36624 (5) | 0.21606 (5) | 0.0175 (2) | |
Oa2 | 0.57788 (7) | −0.00820 (4) | 0.13886 (4) | 0.00935 (17) | |
Odo | 0.30184 (8) | 0.39369 (4) | 0.30900 (4) | 0.01337 (18) | |
Oa1 | 0.49830 (8) | 0.37260 (4) | 0.01082 (4) | 0.0149 (2) | |
Obm | 0.31605 (8) | 0.35351 (5) | 0.12226 (6) | 0.0197 (2) | |
Obo | 0.81135 (8) | 0.10301 (5) | 0.09365 (5) | 0.0144 (2) | |
Ocm | 0.51266 (7) | 0.18789 (4) | 0.10582 (4) | 0.01338 (18) | |
Oco | 0.48719 (8) | 0.21004 (4) | −0.14068 (4) | 0.01252 (18) |
U11 | U22 | U33 | U12 | U13 | U23 | |
M1na | 0.0049 (2) | 0.0434 (10) | 0.0151 (7) | −0.0042 (3) | 0.0031 (3) | −0.0183 (7) |
M1ca | 0.0049 (2) | 0.0434 (10) | 0.0151 (7) | −0.0042 (3) | 0.0031 (3) | −0.0183 (7) |
M2ca | 0.0079 (2) | 0.0173 (3) | 0.0104 (3) | 0.00363 (17) | 0.00113 (17) | −0.00403 (19) |
T1osi | 0.00520 (9) | 0.00795 (9) | 0.00444 (10) | −0.00162 (7) | 0.00122 (7) | 0.00078 (7) |
T1msi | 0.00606 (9) | 0.00854 (9) | 0.00393 (10) | 0.00236 (7) | 0.00120 (7) | 0.00031 (7) |
T2osi | 0.00543 (10) | 0.00588 (9) | 0.00781 (10) | 0.00031 (7) | 0.00137 (8) | 0.00003 (7) |
T2msi | 0.00522 (9) | 0.00650 (9) | 0.00679 (10) | 0.00048 (7) | 0.00123 (8) | 0.00137 (7) |
T1oal | 0.00520 (9) | 0.00795 (9) | 0.00444 (10) | −0.00162 (7) | 0.00122 (7) | 0.00078 (7) |
T1mal | 0.00606 (9) | 0.00854 (9) | 0.00393 (10) | 0.00236 (7) | 0.00120 (7) | 0.00031 (7) |
T2oal | 0.00543 (10) | 0.00588 (9) | 0.00781 (10) | 0.00031 (7) | 0.00137 (8) | 0.00003 (7) |
T2mal | 0.00522 (9) | 0.00650 (9) | 0.00679 (10) | 0.00048 (7) | 0.00123 (8) | 0.00137 (7) |
Odm | 0.0132 (3) | 0.0146 (3) | 0.0134 (3) | 0.0023 (2) | −0.0037 (2) | −0.0032 (2) |
Oa2 | 0.0087 (2) | 0.0088 (2) | 0.0087 (2) | 0.00032 (18) | 0.0021 (2) | 0.00177 (17) |
Odo | 0.0117 (2) | 0.0121 (2) | 0.0090 (3) | −0.00020 (19) | −0.0021 (2) | 0.00071 (18) |
Oa1 | 0.0212 (3) | 0.0176 (3) | 0.0081 (3) | 0.0018 (2) | 0.0082 (2) | 0.00227 (19) |
Obm | 0.0142 (3) | 0.0166 (3) | 0.0318 (4) | 0.0005 (2) | 0.0138 (3) | −0.0034 (2) |
Obo | 0.0131 (3) | 0.0115 (2) | 0.0203 (3) | −0.00149 (19) | 0.0094 (2) | −0.0013 (2) |
Ocm | 0.0117 (2) | 0.0141 (2) | 0.0100 (3) | 0.00436 (19) | 0.0010 (2) | −0.00146 (19) |
Oco | 0.0113 (2) | 0.0141 (2) | 0.0106 (3) | −0.00221 (19) | 0.0034 (2) | 0.00121 (19) |
Ca0.918Na0Al1.64Si2.36O8 | γ = 90.236 (3)° |
Mr = 275.3 | V = 1335.59 (6) Å3 |
Triclinic, X1(αβγ)0† | Z = 8 |
q = 0.038820a* + 0.065080b* + -0.167260c* | F(000) = 529.495 |
a = 8.1684 (3) Å | Neutrons radiation, λ = 0.40-3.49 Å |
b = 12.8620 (2) Å | µ = 0.03 mm−1 |
c = 14.2016 (2) Å | T = 100 K |
α = 93.5396 (7)° | Cubic, yellow |
β = 116.1820 (6)° | 2.5 × 2 × 1.5 × 2 (radius) mm |
† 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. |
TOPAZ diffractometer | 14829 reflections with I > 3σ(I) |
Radiation source: The ORNL Spallation Neutron Scource | Rint = 0.071 |
time–of–flight Laue scans | θmax = 78.4°, θmin = 7.5° |
Absorption correction: for a sphere C. W. Dwiggins, Jr., Acta Cryst. A31, 395 (1975). | h = −16→16 |
Tmin = 0.945, Tmax = 0.960 | k = −26→26 |
45606 measured reflections | l = −28→29 |
16387 independent reflections |
Refinement on F2 | 202 constraints |
R[F2 > 2σ(F2)] = 0.066 | Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0100000007I2) |
wR(F2) = 0.199 | (Δ/σ)max = 0.016 |
S = 1.41 | Δρmax = 3.14 e Å−3 |
16387 reflections | Δρmin = −3.07 e Å−3 |
620 parameters | Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974) |
0 restraints | Extinction coefficient: 158 (15) |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
M1 | 0.2690 (9) | −0.0296 (10) | 0.0882 (5) | 0.0155 (5) | 0.277 (9) |
M1.5 | 0.2642 (5) | 0.0020 (7) | 0.0738 (5) | 0.0180 (13) | 0.204 (12) |
M2 | 0.27090 (19) | 0.03238 (14) | 0.04660 (13) | 0.0099 (3) | 0.437 (15) |
T1osi | 0.49413 (7) | 0.33693 (4) | −0.10720 (4) | 0.00795 (11) | 0.5519 |
T1msi | 0.50314 (7) | 0.31734 (4) | 0.11585 (4) | 0.00757 (10) | 0.5829 |
T2osi | 0.68412 (6) | 0.10872 (4) | 0.15777 (4) | 0.00750 (10) | 0.6159 |
T2msi | 0.18046 (6) | 0.37913 (4) | 0.17873 (4) | 0.00758 (10) | 0.6093 |
T1oal | 0.49413 (7) | 0.33693 (4) | −0.10720 (4) | 0.00795 (11) | 0.4481 |
T1mal | 0.50314 (7) | 0.31734 (4) | 0.11585 (4) | 0.00757 (10) | 0.4171 |
T2oal | 0.68412 (6) | 0.10872 (4) | 0.15777 (4) | 0.00750 (10) | 0.3841 |
T2mal | 0.18046 (6) | 0.37913 (4) | 0.17873 (4) | 0.00758 (10) | 0.3907 |
Odm | 0.69014 (7) | 0.36640 (4) | 0.21564 (4) | 0.01912 (12) | |
Oa2 | 0.57788 (5) | −0.00795 (3) | 0.13874 (3) | 0.01006 (8) | |
Odo | 0.30127 (6) | 0.39365 (3) | 0.30957 (3) | 0.01483 (10) | |
Oa1 | 0.49820 (7) | 0.37237 (4) | 0.01095 (3) | 0.01706 (13) | |
Obm | 0.31591 (7) | 0.35372 (4) | 0.12238 (6) | 0.02220 (17) | |
Obo | 0.81158 (6) | 0.10306 (3) | 0.09381 (4) | 0.01563 (12) | |
Ocm | 0.51301 (6) | 0.18792 (4) | 0.10614 (3) | 0.01528 (11) | |
Oco | 0.48694 (6) | 0.20993 (3) | −0.14023 (3) | 0.01407 (10) |
U11 | U22 | U33 | U12 | U13 | U23 | |
M1 | 0.0110 (5) | 0.0229 (9) | 0.0139 (7) | −0.0058 (5) | 0.0080 (5) | −0.0081 (6) |
M1.5 | 0.0072 (8) | 0.026 (3) | 0.0154 (17) | 0.0027 (9) | 0.0011 (8) | −0.0085 (18) |
M2 | 0.0074 (3) | 0.0119 (4) | 0.0082 (4) | 0.0027 (2) | 0.0018 (2) | −0.0017 (3) |
T1osi | 0.00714 (14) | 0.01103 (15) | 0.00546 (15) | −0.00223 (11) | 0.00257 (11) | 0.00082 (10) |
T1msi | 0.00751 (14) | 0.01033 (15) | 0.00479 (14) | 0.00294 (11) | 0.00267 (11) | 0.00017 (10) |
T2osi | 0.00645 (13) | 0.00716 (13) | 0.00790 (15) | 0.00072 (10) | 0.00241 (12) | −0.00055 (10) |
T2msi | 0.00644 (13) | 0.00794 (13) | 0.00795 (15) | −0.00006 (10) | 0.00270 (11) | 0.00148 (10) |
T1oal | 0.00714 (14) | 0.01103 (15) | 0.00546 (15) | −0.00223 (11) | 0.00257 (11) | 0.00082 (10) |
T1mal | 0.00751 (14) | 0.01033 (15) | 0.00479 (14) | 0.00294 (11) | 0.00267 (11) | 0.00017 (10) |
T2oal | 0.00645 (13) | 0.00716 (13) | 0.00790 (15) | 0.00072 (10) | 0.00241 (12) | −0.00055 (10) |
T2mal | 0.00644 (13) | 0.00794 (13) | 0.00795 (15) | −0.00006 (10) | 0.00270 (11) | 0.00148 (10) |
Odm | 0.01445 (15) | 0.01663 (15) | 0.01528 (17) | 0.00255 (11) | −0.00280 (12) | −0.00393 (12) |
Oa2 | 0.00943 (11) | 0.01004 (11) | 0.01012 (12) | −0.00018 (8) | 0.00371 (9) | 0.00127 (8) |
Odo | 0.01388 (14) | 0.01419 (13) | 0.01038 (13) | −0.00013 (10) | −0.00015 (10) | 0.00109 (10) |
Oa1 | 0.02430 (19) | 0.02051 (17) | 0.00991 (14) | 0.00201 (13) | 0.01060 (14) | 0.00244 (11) |
Obm | 0.01601 (16) | 0.01615 (16) | 0.0388 (3) | 0.00032 (12) | 0.01695 (19) | −0.00472 (16) |
Obo | 0.01422 (14) | 0.01275 (13) | 0.02265 (19) | −0.00277 (10) | 0.01112 (13) | −0.00239 (11) |
Ocm | 0.01445 (14) | 0.01704 (15) | 0.01091 (14) | 0.00594 (11) | 0.00283 (11) | −0.00225 (10) |
Oco | 0.01284 (13) | 0.01609 (14) | 0.01309 (14) | −0.00293 (10) | 0.00551 (11) | 0.00160 (10) |
Ca0.67Na0.33Al1.67Si2.33O8 | γ = 90.387 (9)° |
Mr = 272.9 | V = 1339.8 (2) Å3 |
Triclinic, X1(αβγ)0† | Z = 8 |
q = 0.017450a* + 0.064470b* + -0.096680c* | F(000) = 1077 |
a = 8.1809 (10) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 12.8723 (6) Å | µ = 1.35 mm−1 |
c = 14.2148 (12) Å | T = 100 K |
α = 93.5325 (15)° | 0.10 × 0.06 × 0.04 mm |
β = 116.1817° |
† 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 = 0.056 |
Radiation source: X-ray tube | θmax = 26.4°, θmin = 3.2° |
Graphite monochromator | h = −10→10 |
25254 measured reflections | k = −16→16 |
6776 independent reflections | l = −17→17 |
4330 reflections with I > 3σ(I) |
Refinement on F2 | 0 restraints |
R[F2 > 2σ(F2)] = 0.036 | 251 constraints |
wR(F2) = 0.115 | Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0016I2) |
S = 1.46 | (Δ/σ)max = 0.046 |
6776 reflections | Δρmax = 0.65 e Å−3 |
640 parameters | Δρmin = −0.45 e Å−3 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
M1na | 0.2662 (2) | −0.0122 (6) | 0.0828 (5) | 0.0277 (10) | 0.33 |
M1ca | 0.2662 (2) | −0.0122 (6) | 0.0828 (5) | 0.0277 (10) | 0.215 (8) |
M2ca | 0.27111 (13) | 0.03152 (10) | 0.04671 (14) | 0.0146 (4) | 0.455 (8) |
T1osi | 0.49425 (5) | 0.33739 (3) | −0.10729 (3) | 0.00848 (15) | 0.4498 |
T1msi | 0.50274 (5) | 0.31680 (3) | 0.11560 (3) | 0.00879 (15) | 0.6322 |
T2osi | 0.68400 (5) | 0.10853 (3) | 0.15788 (3) | 0.00926 (16) | 0.6501 |
T2msi | 0.18028 (5) | 0.37857 (3) | 0.17862 (3) | 0.00881 (15) | 0.5979 |
T1oal | 0.49425 (5) | 0.33739 (3) | −0.10729 (3) | 0.00848 (15) | 0.5502 |
T1mal | 0.50274 (5) | 0.31680 (3) | 0.11560 (3) | 0.00879 (15) | 0.3678 |
T2oal | 0.68400 (5) | 0.10853 (3) | 0.15788 (3) | 0.00926 (16) | 0.3499 |
T2mal | 0.18028 (5) | 0.37857 (3) | 0.17862 (3) | 0.00881 (15) | 0.4021 |
Odm | 0.69061 (14) | 0.36605 (8) | 0.21612 (8) | 0.0199 (4) | |
Oa2 | 0.57743 (12) | −0.00860 (7) | 0.13866 (7) | 0.0114 (4) | |
Odo | 0.30215 (13) | 0.39379 (7) | 0.30914 (7) | 0.0157 (4) | |
Oa1 | 0.49807 (14) | 0.37266 (7) | 0.01065 (7) | 0.0175 (4) | |
Obm | 0.31567 (13) | 0.35322 (8) | 0.12189 (9) | 0.0220 (4) | |
Obo | 0.81136 (13) | 0.10237 (7) | 0.09348 (8) | 0.0166 (4) | |
Ocm | 0.51178 (13) | 0.18734 (7) | 0.10518 (7) | 0.0161 (4) | |
Oco | 0.48723 (13) | 0.21065 (7) | −0.14109 (7) | 0.0146 (4) |
U11 | U22 | U33 | U12 | U13 | U23 | |
M1na | 0.0113 (5) | 0.047 (2) | 0.0215 (15) | −0.0045 (6) | 0.0074 (5) | −0.0200 (16) |
M1ca | 0.0113 (5) | 0.047 (2) | 0.0215 (15) | −0.0045 (6) | 0.0074 (5) | −0.0200 (16) |
M2ca | 0.0120 (4) | 0.0150 (6) | 0.0144 (5) | 0.0045 (3) | 0.0043 (3) | −0.0052 (4) |
T1osi | 0.0100 (2) | 0.0076 (2) | 0.0082 (2) | −0.00154 (14) | 0.00445 (16) | 0.00026 (14) |
T1msi | 0.0107 (2) | 0.0082 (2) | 0.0076 (2) | 0.00302 (14) | 0.00417 (16) | −0.00010 (14) |
T2osi | 0.0105 (2) | 0.00522 (19) | 0.0119 (2) | 0.00068 (14) | 0.00488 (17) | −0.00033 (14) |
T2msi | 0.0096 (2) | 0.00616 (19) | 0.0102 (2) | 0.00052 (14) | 0.00400 (16) | 0.00100 (14) |
T1oal | 0.0100 (2) | 0.0076 (2) | 0.0082 (2) | −0.00154 (14) | 0.00445 (16) | 0.00026 (14) |
T1mal | 0.0107 (2) | 0.0082 (2) | 0.0076 (2) | 0.00302 (14) | 0.00417 (16) | −0.00010 (14) |
T2oal | 0.0105 (2) | 0.00522 (19) | 0.0119 (2) | 0.00068 (14) | 0.00488 (17) | −0.00033 (14) |
T2mal | 0.0096 (2) | 0.00616 (19) | 0.0102 (2) | 0.00052 (14) | 0.00400 (16) | 0.00100 (14) |
Odm | 0.0180 (5) | 0.0150 (5) | 0.0168 (5) | 0.0032 (4) | −0.0008 (4) | −0.0036 (4) |
Oa2 | 0.0142 (5) | 0.0082 (4) | 0.0114 (5) | −0.0001 (3) | 0.0053 (4) | 0.0010 (3) |
Odo | 0.0163 (5) | 0.0119 (5) | 0.0123 (5) | −0.0006 (4) | 0.0005 (4) | 0.0000 (4) |
Oa1 | 0.0269 (6) | 0.0180 (5) | 0.0105 (5) | 0.0022 (4) | 0.0109 (4) | 0.0017 (4) |
Obm | 0.0172 (5) | 0.0166 (5) | 0.0354 (6) | 0.0006 (4) | 0.0153 (5) | −0.0042 (4) |
Obo | 0.0181 (5) | 0.0109 (5) | 0.0238 (5) | −0.0014 (4) | 0.0124 (5) | −0.0019 (4) |
Ocm | 0.0169 (5) | 0.0144 (5) | 0.0135 (5) | 0.0049 (4) | 0.0037 (4) | −0.0023 (4) |
Oco | 0.0160 (5) | 0.0127 (5) | 0.0146 (5) | −0.0022 (4) | 0.0066 (4) | 0.0007 (4) |
Ca0.68Na0.32Al1.68Si2.32O8 | γ = 90.2757 (14)° |
Mr = 273.1 | V = 1336.04 (4) Å3 |
Triclinic, X1(αβγ)0† | Z = 8 |
q = 0.031180a* + 0.062160b* + -0.134560c* | F(000) = 1084 |
a = 8.1724 (2) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 12.8652 (1) Å | µ = 1.36 mm−1 |
c = 14.1968 (2) Å | T = 100 K |
α = 93.5256 (8)° | 0.09 × 0.07 × 0.06 mm |
β = 116.1885 (13)° |
† 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 = 0.029 |
Radiation source: X-ray tube | θmax = 30.5°, θmin = 2.0° |
Graphite monochromator | h = −11→11 |
12177 measured reflections | k = −18→18 |
6115 independent reflections | l = −20→20 |
3085 reflections with I > 3σ(I) |
Refinement on F2 | 0 restraints |
R[F2 > 2σ(F2)] = 0.031 | 151 constraints |
wR(F2) = 0.081 | Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0004I2) |
S = 1.41 | (Δ/σ)max = 0.040 |
6115 reflections | Δρmax = 0.55 e Å−3 |
384 parameters | Δρmin = −0.48 e Å−3 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
M1na | 0.2673 (2) | −0.0113 (6) | 0.0817 (4) | 0.0325 (10) | 0.32 |
M1ca | 0.2673 (2) | −0.0113 (6) | 0.0817 (4) | 0.0325 (10) | 0.253 (8) |
M2ca | 0.27072 (16) | 0.03175 (10) | 0.04610 (16) | 0.0156 (4) | 0.427 (8) |
T1osi | 0.49416 (5) | 0.33699 (3) | −0.10723 (3) | 0.00919 (13) | 0.438 |
T1msi | 0.50287 (5) | 0.31702 (3) | 0.11574 (3) | 0.00940 (13) | 0.6317 |
T2osi | 0.68428 (5) | 0.10876 (3) | 0.15795 (3) | 0.00947 (13) | 0.6477 |
T2msi | 0.18053 (5) | 0.37887 (3) | 0.17855 (3) | 0.00919 (13) | 0.6026 |
T1oal | 0.49416 (5) | 0.33699 (3) | −0.10723 (3) | 0.00919 (13) | 0.562 |
T1mal | 0.50287 (5) | 0.31702 (3) | 0.11574 (3) | 0.00940 (13) | 0.3682 |
T2oal | 0.68428 (5) | 0.10876 (3) | 0.15795 (3) | 0.00947 (13) | 0.3523 |
T2mal | 0.18053 (5) | 0.37887 (3) | 0.17855 (3) | 0.00919 (13) | 0.3974 |
Odm | 0.69022 (14) | 0.36639 (8) | 0.21566 (8) | 0.0201 (4) | |
Oa2 | 0.57823 (13) | −0.00819 (7) | 0.13879 (7) | 0.0121 (3) | |
Odo | 0.30180 (14) | 0.39349 (7) | 0.30941 (8) | 0.0165 (4) | |
Oa1 | 0.49801 (15) | 0.37261 (8) | 0.01080 (7) | 0.0181 (4) | |
Obm | 0.31595 (14) | 0.35340 (8) | 0.12247 (9) | 0.0226 (4) | |
Obo | 0.81152 (14) | 0.10312 (7) | 0.09377 (8) | 0.0174 (4) | |
Ocm | 0.51294 (14) | 0.18777 (8) | 0.10571 (8) | 0.0166 (4) | |
Oco | 0.48672 (14) | 0.21003 (8) | −0.14051 (8) | 0.0155 (4) |
U11 | U22 | U33 | U12 | U13 | U23 | |
M1na | 0.0100 (5) | 0.061 (2) | 0.0213 (15) | −0.0028 (7) | 0.0054 (5) | −0.0236 (17) |
M1ca | 0.0100 (5) | 0.061 (2) | 0.0213 (15) | −0.0028 (7) | 0.0054 (5) | −0.0236 (17) |
M2ca | 0.0122 (4) | 0.0188 (7) | 0.0129 (6) | 0.0035 (3) | 0.0033 (4) | −0.0031 (4) |
T1osi | 0.00908 (18) | 0.01175 (18) | 0.00644 (17) | −0.00222 (14) | 0.00317 (14) | 0.00071 (13) |
T1msi | 0.00948 (18) | 0.01182 (17) | 0.00642 (16) | 0.00310 (13) | 0.00315 (14) | −0.00003 (13) |
T2osi | 0.00873 (18) | 0.00843 (16) | 0.00994 (17) | 0.00083 (13) | 0.00302 (14) | −0.00004 (13) |
T2msi | 0.00856 (18) | 0.00909 (17) | 0.00894 (17) | 0.00017 (13) | 0.00288 (14) | 0.00160 (13) |
T1oal | 0.00908 (18) | 0.01175 (18) | 0.00644 (17) | −0.00222 (14) | 0.00317 (14) | 0.00071 (13) |
T1mal | 0.00948 (18) | 0.01182 (17) | 0.00642 (16) | 0.00310 (13) | 0.00315 (14) | −0.00003 (13) |
T2oal | 0.00873 (18) | 0.00843 (16) | 0.00994 (17) | 0.00083 (13) | 0.00302 (14) | −0.00004 (13) |
T2mal | 0.00856 (18) | 0.00909 (17) | 0.00894 (17) | 0.00017 (13) | 0.00288 (14) | 0.00160 (13) |
Odm | 0.0149 (5) | 0.0176 (5) | 0.0165 (5) | 0.0024 (4) | −0.0026 (4) | −0.0037 (4) |
Oa2 | 0.0126 (5) | 0.0118 (4) | 0.0108 (4) | 0.0001 (3) | 0.0042 (4) | 0.0009 (3) |
Odo | 0.0159 (5) | 0.0150 (5) | 0.0119 (4) | −0.0017 (4) | 0.0000 (4) | 0.0011 (4) |
Oa1 | 0.0251 (6) | 0.0215 (5) | 0.0102 (5) | 0.0015 (4) | 0.0100 (4) | 0.0022 (4) |
Obm | 0.0163 (6) | 0.0182 (5) | 0.0368 (7) | −0.0002 (4) | 0.0158 (5) | −0.0043 (5) |
Obo | 0.0173 (5) | 0.0132 (5) | 0.0246 (5) | −0.0020 (4) | 0.0124 (4) | −0.0019 (4) |
Ocm | 0.0149 (5) | 0.0194 (5) | 0.0115 (5) | 0.0046 (4) | 0.0027 (4) | −0.0028 (4) |
Oco | 0.0133 (5) | 0.0185 (5) | 0.0132 (5) | −0.0038 (4) | 0.0046 (4) | 0.0017 (4) |