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Leucite |
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Dove M T, Cool T, Palmer D C, Putnis A, Salje E K H, Winkler B |
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American Mineralogist 78 (1993) 486-492 |
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On the role of Al-Si ordering in the cubic-tetragonal phase transition of |
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leucite |
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Sample is Disordered |
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_database_code_amcsd 0001556 |
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12.988 12.988 13.800 90 90 90 *I4_1/a |
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0 .25 .125 |
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atom x y z occ |
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K .3660 .3631 .1073 |
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Si1 .0563 .3971 .1671 2/3 |
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Al1 .0563 .3971 .1671 1/3 |
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Si2 .1668 .6115 .1269 2/3 |
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Al2 .1668 .6115 .1269 1/3 |
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Si3 .3929 .6407 .0848 2/3 |
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Al3 .3929 .6407 .0848 1/3 |
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O1 .1327 .3162 .1097 |
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O2 .0881 .5135 .1329 |
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O3 .1459 .6819 .2257 |
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O4 .1325 .6857 .0359 |
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O5 .2894 .5733 .1183 |
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O6 .4839 .6161 .1659 |
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Leucite |
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Dove M T, Cool T, Palmer D C, Putnis A, Salje E K H, Winkler B |
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American Mineralogist 78 (1993) 486-492 |
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On the role of Al-Si ordering in the cubic-tetragonal phase transition of |
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leucite |
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Sample is Order model 1 |
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_database_code_amcsd 0001557 |
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12.931 12.931 13.812 90 90 90 *I4_1/a |
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0 .25 .125 |
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atom x y z |
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K .3713 .3568 .1129 |
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Si1 .0556 .3960 .1681 |
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Al .1698 .6098 .1267 |
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Si2 .3978 .6361 .0844 |
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O1 .1296 .3154 .1097 |
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O2 .0867 .5076 .1328 |
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O3 .1429 .6857 .2281 |
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O4 .1299 .6868 .0320 |
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O5 .2994 .5700 .1183 |
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O6 .4899 .6167 .1636 |
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Leucite |
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Dove M T, Cool T, Palmer D C, Putnis A, Salje E K H, Winkler B |
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American Mineralogist 78 (1993) 486-492 |
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On the role of Al-Si ordering in the cubic-tetragonal phase transition of |
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leucite |
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Sample is Order model 2 |
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_database_code_amcsd 0001558 |
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13.005 13.005 13.765 90 90 90 *I4_1/a |
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0 .25 .125 |
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atom x y z occ |
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K .3618 .3619 .1197 |
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Si1 .0564 .3982 .1672 .5 |
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Al1 .0564 .3982 .1672 .5 |
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Si2 .1671 .6134 .1283 .75 |
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Al2 .1671 .6134 .1283 .25 |
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Si3 .3926 .6413 .0861 .75 |
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Al3 .3926 .6413 .0861 .25 |
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O1 .1352 .3168 .1117 |
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O2 .0902 .5159 .1330 |
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O3 .1471 .6816 .2284 |
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O4 .1352 .6887 .0388 |
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O5 .2898 .5758 .1209 |
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O6 .4838 .6175 .1663 |
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Titanite |
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Chrosch J, Colombo M, Malcherek T, Salje E K H, Groat L A, Bismayer U |
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American Mineralogist 83 (1998) 1083-1091 |
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Thermal annealing behaviour of radiation damaged titanite |
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Sample is heated Cardiff titanite, 1123 K for 3 days |
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_database_code_amcsd 0002030 |
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7.0469 8.6901 6.5372 90 113.944 90 A2/a |
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atom x y z occ Uiso |
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Ti .5 0 .5 .74 .021 |
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Al .5 0 .5 .26 .021 |
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Ca .25 .1669 0 .033 |
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Si .75 .181 0 .018 |
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O1 .75 .066 .5 .025 |
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O2 .909 .062 .193 .019 |
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O3 .367 .291 .350 .018 |
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K2Ca2(SO4)3 |
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Speer D, Salje E |
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Physics and Chemistry of Minerals 13 (1986) 17-24 |
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Phase transitions in langbeinites I: Crystal chemistry |
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and structures of K-double sulfates of the langbeinite |
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type M2++K2(SO4)3, M++=Mg,Ni,Co,Zn,Ca |
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Sample: K2Ca2(SO4)3, T = 260 C |
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_database_code_amcsd 0007370 |
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10.4289 10.4289 10.4289 90 90 90 P2_13 |
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atom x y z |
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K1 .8158 .8158 .8158 |
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K2 .0520 .0520 .0520 |
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Ca1 .3301 .3301 .3301 |
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Ca2 .5885 .5885 .5885 |
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S1 .2281 .3746 .0095 |
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O1 .3159 .2805 .9584 |
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O2 .1008 .3224 .0088 |
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O3 .2334 .4844 .9273 |
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O4 .2652 .4156 .1352 |
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| Download AMC data (View Text File)
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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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| Download AMC data (View Text File)
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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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Malayaite |
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Zhang M, Meyer H W, Groat L A, Bismayer U, Salje E K H, Adiwidjaja G |
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Physics and Chemistry of Minerals 26 (1999) 546-553 |
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An infrared spectroscopic and single-crystal X-ray study |
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of malayaite, CaSnSiO5 |
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Sample: T = 300 K |
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_database_code_amcsd 0008233 |
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7.156 8.875 6.660 90 113.38 90 A2/a |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ca 1/4 .66268 1/2 .0184 .03403 .00510 .00686 0 -.00125 0 |
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Sn 1/2 1/2 0 .0042 .00365 .00495 .00348 .00000 .00126 .00000 |
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Si 3/4 .6819 1/2 .0050 .00534 .00498 .00394 0 .00156 0 |
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O1 3/4 .5869 0 .0078 .00424 .00614 .01369 0 .00539 0 |
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O2 .9132 .5678 .6751 .0078 .00825 .00862 .00500 .00237 .00148 .00147 |
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O3 .3718 .71225 .8810 .0068 .00855 .00650 .00740 .00260 .00454 .00063 |
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| Download AMC data (View Text File)
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Malayaite |
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Zhang M, Meyer H W, Groat L A, Bismayer U, Salje E K H, Adiwidjaja G |
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Physics and Chemistry of Minerals 26 (1999) 546-553 |
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An infrared spectroscopic and single-crystal X-ray study |
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of malayaite, CaSnSiO5 |
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Sample: T = 450 K |
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_database_code_amcsd 0008234 |
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7.160 8.897 6.672 90 113.34 90 A2/a |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ca 1/4 .66280 1/2 .0255 .04588 .00760 .01068 0 -.00181 0 |
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Sn 1/2 1/2 0 .0062 .00532 .00726 .00596 -.00028 .00202 .00005 |
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Si 3/4 .6816 1/2 .0070 .00674 .00801 .00585 0 .00194 0 |
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O1 3/4 .5866 0 .0113 .00684 .00910 .02010 0 .00749 0 |
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O2 .9127 .56823 .6754 .0118 .01394 .01193 .00786 .00376 .00263 .00227 |
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O3 .3719 .71209 .8903 .0104 .01325 .00906 .01043 .00342 .00636 .00118 |
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|
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Malayaite |
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Zhang M, Meyer H W, Groat L A, Bismayer U, Salje E K H, Adiwidjaja G |
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Physics and Chemistry of Minerals 26 (1999) 546-553 |
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An infrared spectroscopic and single-crystal X-ray study |
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of malayaite, CaSnSiO5 |
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Sample: T = 550 K |
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Note: U33 for O1 has been altered by personal communication with authors, Dec 2003 |
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_database_code_amcsd 0008235 |
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7.166 8.903 6.678 90 113.39 90 A2/a |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ca 1/4 .66304 1/2 .0303 .05306 .00964 .01404 0 -.00152 0 |
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Sn 1/2 1/2 0 .0081 .00679 .00896 .00781 -.00039 .00271 .00000 |
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Si 3/4 .68153 1/2 .0085 .00834 .00920 .00731 0 .00268 0 |
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O1 3/4 .5861 0 .0143 .00912 .01030 .02477 0 .00877 0 |
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O2 .9122 .5682 .6752 .0150 .01686 .01533 .00975 .00502 .00278 .00244 |
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O3 .3716 .71211 .8906 .0134 .01688 .01137 .01309 .00457 .00771 .00123 |
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|
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|
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Malayaite |
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Zhang M, Meyer H W, Groat L A, Bismayer U, Salje E K H, Adiwidjaja G |
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Physics and Chemistry of Minerals 26 (1999) 546-553 |
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An infrared spectroscopic and single-crystal X-ray study |
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of malayaite, CaSnSiO5 |
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Sample: T = 670 K |
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_database_code_amcsd 0008236 |
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7.173 8.901 6.683 90 113.36 90 A2/a |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ca 1/4 .66316 1/2 .0327 .05703 .01036 .01530 0 -.00186 0 |
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Sn 1/2 1/2 0 .0087 .00745 .00925 .00906 -.00040 .00304 .00067 |
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Si 3/4 .68171 1/2 .0091 .00942 .00904 .00812 0 .00281 0 |
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O1 3/4 .5861 0 .0157 .00978 .01170 .02760 0 .00951 0 |
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O2 .9124 .5682 .6752 .0157 .01776 .01571 .01132 .00528 .00324 .00209 |
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O3 .3712 .71202 .8913 .0146 .01922 .01193 .01466 .00522 .00888 .00155 |
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|
| Download AMC data (View Text File)
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|
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Malayaite |
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Zhang M, Meyer H W, Groat L A, Bismayer U, Salje E K H, Adiwidjaja G |
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Physics and Chemistry of Minerals 26 (1999) 546-553 |
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An infrared spectroscopic and single-crystal X-ray study |
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of malayaite, CaSnSiO5 |
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Sample: T = 730 K |
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Note: x-coordinate of O1 altered from the value reported |
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_database_code_amcsd 0008237 |
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7.167 8.912 6.688 90 113.36 90 A2/a |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ca 1/4 .6631 1/2 .0347 .06006 .01158 .01647 0 -.00181 0 |
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Sn 1/2 1/2 0 .0095 .00833 .01017 .00995 -.00048 .00355 .00011 |
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Si 3/4 .6816 1/2 .0099 .01066 .00986 .00875 0 .00331 0 |
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O1 3/4 .5864 0 .0169 .01140 .01267 .02968 0 .01129 0 |
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O2 .9121 .5683 .6752 .0177 .02003 .01796 .01284 .00596 .00422 .00254 |
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O3 .3722 .7122 .8915 .0158 .01954 .01373 .01686 .00544 .01018 .00187 |
|
|
| Download AMC data (View Text File)
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|
| |
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