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Alluaudite |
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Antenucci D, Miehe G, Tarte P, Schmahl W W, Fransolet A-M |
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European Journal of Mineralogy 5 (1993) 207-213 |
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Combined X-ray Rietveld, infrared and Raman study of a new synthetic |
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variety of alluaudite, NaCdIn2(PO4)3 |
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_database_code_amcsd 0006478 |
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12.519 12.959 6.575 90 115.17 90 C2/c |
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atom x y z Biso |
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NaX1 1/2 0 0 3.5 |
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CdM1 0 .2619 1/4 2.1 |
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InM2 .2802 .6498 .3689 2.0 |
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P1 0 -.2875 1/4 2.1 |
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P2 .2441 -.1094 .137 2.5 |
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O1 .453 .717 .540 1.7 |
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O2 .093 .640 .235 2.6 |
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O3 .331 .663 .098 2.5 |
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O4 .123 .401 .317 3.0 |
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O5 .227 .819 .316 1.1 |
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O6 .305 .498 .354 3.0 |
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K2Cd2(SO4)3 |
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Percival M J L, Schmahl W W, Salje E |
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Physics and Chemistry of Minerals 16 (1989) 569-575 |
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Structure of cobalt doped K2Cd2(SO4)3 langbeinite at |
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three temperatures above the P2_13-P2_12_12_1 phase transition, |
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and a new trigger mechanism for the ferroelastic transformation |
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Sample: T = 440 K |
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_database_code_amcsd 0007459 |
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10.2643 10.2643 10.2643 90 90 90 *P2_13 |
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.25 .25 .25 |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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K1 .8146 .8146 .8146 .0405 .0405 .0405 -.0022 -.0022 -.0022 |
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K2 .0520 .0520 .0520 .0432 .0432 .0432 .0008 .0008 .0008 |
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Cd1 .32984 .32984 .32984 .0277 .0277 .0277 -.0040 -.0040 -.0040 |
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Cd2 .58701 .58701 .58701 .0236 .0236 .0236 -.0010 -.0010 -.0010 |
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S1 .3752 .2266 .0117 .0185 .0189 .0183 .0040 .0018 .0008 |
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O1 .0962 .0064 .3244 .0263 .1168 .0647 .0130 -.0119 -.0384 |
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O2 .2811 .3180 .9602 .0572 .0543 .1137 .0331 -.0339 .0061 |
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O3 .4175 .2602 .1431 .0790 .1078 .0343 .0079 -.0160 -.0309 |
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O4 .9311 .4891 .2394 .0826 .0638 .1433 .0615 .0258 .0253 |
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K2Cd2(SO4)3 |
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Percival M J L, Schmahl W W, Salje E |
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Physics and Chemistry of Minerals 16 (1989) 569-575 |
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Structure of cobalt doped K2Cd2(SO4)3 langbeinite at |
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three temperatures above the P2_13-P2_12_12_1 phase transition, |
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and a new trigger mechanism for the ferroelastic transformation |
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Sample: T = 540 K |
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_database_code_amcsd 0007460 |
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10.2850 10.2850 10.2850 90 90 90 *P2_13 |
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.25 .25 .25 |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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K1 .8146 .8146 .8146 .0480 .0480 .0480 -.0017 -.0017 -.0017 |
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K2 .0518 .0518 .0518 .0514 .0514 .0514 .0014 .0014 .0014 |
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Cd1 .3303 .3303 .3303 .0299 .0299 .0299 -.0031 -.0031 -.0031 |
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Cd2 .5872 .5872 .5872 .0278 .0278 .0278 -.0012 -.0012 -.0012 |
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S1 .3752 .2264 .0119 .0216 .0218 .0207 .0042 .0019 .0003 |
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O1 .0962 .0088 .3242 .0257 .1202 .0763 .0127 -.0128 -.0401 |
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O2 .2816 .3176 .9608 .0589 .0563 .1148 .0304 -.0387 .0041 |
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O3 .4160 .2600 .1437 .0880 .1040 .0405 .0116 -.0187 -.0309 |
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O4 .9322 .4890 .2394 .0773 .0663 .1387 .0535 .0184 .0283 |
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K2Cd2(SO4)3 |
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Percival M J L, Schmahl W W, Salje E |
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Physics and Chemistry of Minerals 16 (1989) 569-575 |
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Structure of cobalt doped K2Cd2(SO4)3 langbeinite at |
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three temperatures above the P2_13-P2_12_12_1 phase transition, |
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and a new trigger mechanism for the ferroelastic transformation |
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Sample: T = 640 K |
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_database_code_amcsd 0007461 |
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10.3043 10.3043 10.3043 90 90 90 *P2_13 |
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.25 .25 .25 |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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K1 .8148 .8148 .8148 .0528 .0528 .0528 -.0014 -.0014 -.0014 |
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K2 .0516 .0516 .0516 .0576 .0576 .0576 .0020 .0020 .0020 |
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Cd1 .3305 .3305 .3305 .0322 .0322 .0322 -.0027 -.0027 -.0027 |
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Cd2 .5876 .5876 .5876 .0311 .0311 .0311 -.0016 -.0016 -.0016 |
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S1 .3749 .2263 .0121 .0239 .0242 .0229 .0047 .0018 .0000 |
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O1 .0978 .0080 .3260 .0301 .1184 .0715 .0153 -.0188 -.0377 |
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O2 .2865 .3171 .9583 .0625 .0592 .1249 .0340 -.0465 -.0010 |
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O3 .4170 .2632 .1412 .0819 .0909 .0460 .0052 -.0091 -.0309 |
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O4 .9335 .4878 .2434 .0749 .0638 .1122 .0483 .0061 .0191 |
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Gehlenite |
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Swainson I P, Dove M T, Schmahl W W, Putnis A |
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Physics and Chemistry of Minerals 19 (1992) 185-195 |
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Neutron powder diffraction study of the akermanite-gehlenite |
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solid solution series |
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Sample: O% Ak |
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_database_code_amcsd 0007694 |
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7.6850 7.6850 5.0636 90 90 90 P-42_1m |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Ca .3389 .1611 .5104 .0192 .0192 .0059 .0065 -.0013 -.0013 |
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AlT1 0 0 0 .0068 .0068 .0076 0 0 0 |
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AlT2 .1434 .3556 .9540 .265 .0050 .0050 .0020 -.0008 .0007 .0007 |
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SiT2 .1434 .3556 .9540 .2375 .0050 .0050 .0020 -.0008 .0007 .0007 |
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O1 .5 0 .1765 .0122 .0122 .0042 -.0032 0 0 |
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O2 .1427 .3573 .2835 .0136 .0136 .0067 .0000 .0026 .0026 |
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O3 .0876 .1678 .8078 .0156 .0087 .0077 -.0027 .0037 -.0002 |
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Gehlenite |
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Swainson I P, Dove M T, Schmahl W W, Putnis A |
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Physics and Chemistry of Minerals 19 (1992) 185-195 |
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Neutron powder diffraction study of the akermanite-gehlenite |
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solid solution series |
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Sample: 25% Ak |
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_database_code_amcsd 0007695 |
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7.7115 7.7115 5.0498 90 90 90 P-42_1m |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Ca .3377 .1623 .5100 .0193 .0193 .0071 .0094 0 0 |
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MgT1 0 0 0 .21 .0086 .0086 .0064 0 0 0 |
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AlT1 0 0 0 .79 .0086 .0086 .0064 0 0 0 |
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AlT2 .1421 .3579 .9503 .375 .0037 .0037 .0033 -.0007 .0013 .0013 |
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SiT2 .1421 .3579 .9503 .62 .0037 .0037 .0033 -.0007 .0013 .0013 |
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O1 .5 0 .1793 .0138 .0134 .0049 -.0096 0 0 |
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O2 .1430 .357 .2756 .0136 .0079 .0036 .0036 |
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O3 .0861 .1717 .8030 .0170 .0086 .0094 -.0035 .0028 -.0024 |
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Akermanite |
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Swainson I P, Dove M T, Schmahl W W, Putnis A |
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Physics and Chemistry of Minerals 19 (1992) 185-195 |
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Neutron powder diffraction study of the akermanite-gehlenite |
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solid solution series |
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Sample: 50% Ak |
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_database_code_amcsd 0007696 |
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7.7475 7.7475 5.0359 90 90 90 P-42_1m |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Ca .3369 .1631 .5093 .0274 .0274 -.0009 .0096 -.0021 -.0021 |
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MgT1 0 0 0 .46 .0101 .0101 .0018 0 0 0 |
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AlT1 0 0 0 .54 .0101 .0101 .0018 0 0 0 |
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AlT2 .1419 .3581 .9427 .225 .0129 .0129 -.0040 -.0009 -.0012 -.0012 |
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SiT2 .1419 .3581 .9427 .76 .0129 .0129 -.0040 -.0009 -.0012 -.0012 |
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O1 .5 0 .1782 .0260 .0260 -.0026 -.0147 0 0 |
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O2 .1423 .3577 .2676 .0290 -.0029 .0069 .0069 |
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O3 .0850 .1778 .7980 .0370 .0227 .0016 -.0051 -.0037 -.0024 |
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Akermanite |
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Swainson I P, Dove M T, Schmahl W W, Putnis A |
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Physics and Chemistry of Minerals 19 (1992) 185-195 |
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Neutron powder diffraction study of the akermanite-gehlenite |
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solid solution series |
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Sample: 75% Ak |
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_database_code_amcsd 0007697 |
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7.7853 7.7853 5.0211 90 90 90 P-42_1m |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Ca .3345 .1655 .5083 .0239 .0239 .0060 .0101 -.0024 -.0024 |
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MgT1 0 0 0 .71 .0152 .0152 .0057 0 0 0 |
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AlT1 0 0 0 .29 .0152 .0152 .0057 0 0 0 |
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AlT2 .1407 .3593 .9370 .11 .0106 .0106 .0004 -.0017 -.0012 -.0012 |
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SiT2 .1407 .3593 .9370 .87 .0106 .0106 .0004 -.0017 -.0012 -.0012 |
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O1 .5 0 .1788 .0230 .0230 -.0014 -.0179 0 0 |
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O2 .1417 .3583 .2621 .0233 .0030 .0075 .0075 |
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O3 .0833 .1816 .7931 .0295 .0168 .0075 -.0062 .0056 -.0050 |
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Akermanite |
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Swainson I P, Dove M T, Schmahl W W, Putnis A |
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Physics and Chemistry of Minerals 19 (1992) 185-195 |
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Neutron powder diffraction study of the akermanite-gehlenite |
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solid solution series |
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Sample: 100% Ak |
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_database_code_amcsd 0007698 |
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7.8288 7.8288 5.0052 90 90 90 P-42_1m |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Ca .3320 .168 .5050 .0268 .0268 .0063 .0115 -.0056 -.0056 |
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MgT1 0 0 0 .96 .0147 .0147 .0158 0 0 0 |
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SiT2 .1395 .3605 .9334 .0048 .0048 -.0002 .0005 -.0015 -.0015 |
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O1 .5 0 .1775 .0248 .0248 .0029 -.0213 0 0 |
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O2 .1409 .3591 .2547 .0247 .0040 .0109 .0109 |
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O3 .0816 .1870 .7879 .0399 .0109 .0126 -.0081 .0084 -.0043 |
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NiTi |
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Sitepu H, Schmahl W W, Stalick J K |
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Applied Physics A74 (2002) S1719-S1721 |
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Correction of intensities for preferred orientation in neutron-diffraction |
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data of NiTi shape-memory alloy using the generalized spherical-harmonic description |
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_database_code_amcsd 0012031 |
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2.8837 4.6674 4.1062 90 90 97.938 P2_1/m |
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atom x y z Uiso |
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Ti .5887 .2816 .25 .00268 |
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Ni .0387 .1748 .75 .00064 |
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Batisite |
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Schmahl W W, Tillmanns E |
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Neues Jahrbuch fur Mineralogie, Monatshefte 1987 (1987) 107-118 |
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Isomorphic substitutions, straight Si-O-Si geometry, and disorder of tetrahedral |
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tilting in batisite, (Ba,K)(K,Na)Na(Ti,Fe,Nb,Zr)Si4O14 |
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Locality: tertiary nephelinite-leucite volcanic rocks, Westeifel, W. Germany |
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_database_code_amcsd 0014812 |
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10.499 13.913 8.087 90 90 90 Imcm |
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atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Ba1 .25 .24510 0 .63 .72 .00170 .00096 .00259 0 0 0 |
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K1 .25 .24510 0 .37 .72 .00170 .00096 .00259 0 0 0 |
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K2 .25 .6837 .5 .70 1.78 .00244 .00405 .00438 0 0 0 |
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Na2 .25 .6837 .5 .30 1.78 .00244 .00405 .00438 0 0 0 |
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Na 0 0 0 2.38 .00835 .00411 .00107 .000423 0 0 |
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Ti4+ .25 .471 .2384 .72 1.82 .00139 .00087 .01599 0 0 -.00052 |
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Nb3+ .25 .471 .2384 .06 1.82 .00139 .00087 .01599 0 0 -.00052 |
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Fe2+ .25 .471 .2384 .16 1.82 .00139 .00087 .01599 0 0 -.00052 |
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Zr4+ .25 .471 .2384 .06 1.82 .00139 .00087 .01599 0 0 -.00052 |
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Si .52520 .35528 .1966 .71 .00147 .00100 .00271 -.00004 -.00007 -.00009 |
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O1 .6172 .0670 .2214 1.11 .00199 .00135 .00542 .00031 .00025 -.00046 |
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O2 .3794 .1356 .2459 1.35 .00150 .00128 .00922 -.00011 -.00060 .00028 |
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O3 .5802 .25 .25 .25 .00203 .00089 .02282 0 0 .00089 |
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O4 .5326 .3569 0 .41 .00770 .01101 .00157 -.00314 0 0 |
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O5 .75 .9580 0 .11 .00344 .00118 .00302 0 0 0 |
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O6 .75 .9718 .5 .17 .00251 .00225 .00872 0 0 0 |
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