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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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| Download AMC data (View Text File)
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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 |
|
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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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Leucite |
|
Dove M T, Cool T, Palmer D C, Putnis A, Salje E K H, Winkler B |
|
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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| Download AMC data (View Text File)
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Co2Al4Si5O18 |
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Knorr K, Meschke M, Winkler B |
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Physics and Chemistry of Minerals 26 (1999) 521-529 |
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Structural and magnetic properties of Co2Al4Si5O18 |
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and Mn2Al4Si5O18 cordierite |
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_database_code_amcsd 0008229 |
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9.841 9.841 9.372 90 90 120 P6/mcc |
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atom x y z occ Biso |
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Co 1/3 2/3 1/4 .99 |
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AlT1 1/2 1/2 1/4 2/3 1.99 |
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SiT1 1/2 1/2 1/4 1/3 1.99 |
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AlT2 .367 .262 0 1/3 1.99 |
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SiT2 .367 .262 0 2/3 1.99 |
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O1 .4809 .3462 .1433 .01 |
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O2 .2273 .3038 0 .01 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Mn2Al4Si5O18 |
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Knorr K, Meschke M, Winkler B |
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Physics and Chemistry of Minerals 26 (1999) 521-529 |
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Structural and magnetic properties of Co2Al4Si5O18 |
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and Mn2Al4Si5O18 cordierite |
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_database_code_amcsd 0008230 |
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17.128 9.764 9.147 90 90 90 Cccm |
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atom x y z Biso |
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Mn .336 0 1/4 1.1 |
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AlT11 1/4 1/4 .262 .8 |
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SiT16 0 1/2 1/4 .8 |
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SiT21 .186 .086 0 .8 |
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SiT23 .131 -.241 0 .8 |
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AlT26 .045 .299 0 .8 |
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O1 .2438 -.1054 .357 .92 |
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O2 .0604 -.4066 .353 .92 |
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O3 -.1773 -.3044 .358 .92 |
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O4 .0416 -.2455 0 .92 |
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O5 .1164 .188 0 .92 |
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O6 .1649 -.076 0 .92 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Ca4Ge4O12 |
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Vinograd V L, Winkler B, Wilson D J, Putnis A, Gale J D |
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Physics and Chemistry of Minerals 33 (2006) 533-544 |
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Monte Carlo simulation of mixing in Ca3Fe2Ge3O12-Ca4Ge4O12 garnets and |
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implications for the thermodynamic stability of pyrope-majorite solid solution |
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Sample: XRD |
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_database_code_amcsd 0009044 |
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12.535 12.535 12.37 90 90 90 *I4_1/a |
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.5 .25 .125 |
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atom x y z |
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Ca1 .1246 .0030 .2531 |
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Ca2 0 .25 .6232 |
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Ca3 0 0 .5 |
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Ge1 0 .25 3/8 |
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Ge2 0 .25 7/8 |
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Ge3 .1265 .0151 .7572 |
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Ge4 0 0 0 |
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O1 .0309 .0662 .6713 |
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O2 .0430 .9581 .8614 |
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O3 .2226 .1108 .8055 |
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O4 .2103 .9224 .6997 |
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O5 .9328 .1668 .4663 |
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O6 .8965 .2098 .7844 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Ca4Ge4O12 |
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Vinograd V L, Winkler B, Wilson D J, Putnis A, Gale J D |
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Physics and Chemistry of Minerals 33 (2006) 533-544 |
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Monte Carlo simulation of mixing in Ca3Fe2Ge3O12-Ca4Ge4O12 garnets and |
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implications for the thermodynamic stability of pyrope-majorite solid solution |
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Sample: SLEC |
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_database_code_amcsd 0009045 |
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12.539 12.539 12.34 90 90 90 *I4_1/a |
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.5 .25 .125 |
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atom x y z |
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Ca1 .1251 .0076 .2567 |
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Ca2 0 .25 .6245 |
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Ca3 0 0 .5 |
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Ge1 0 .25 3/8 |
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Ge2 0 .25 7/8 |
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Ge3 .1266 .0166 .7595 |
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Ge4 0 0 0 |
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O1 .0301 .0650 .6750 |
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O2 .0460 .9622 .8639 |
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O3 .2239 .1115 .8043 |
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O4 .2089 .9234 .7043 |
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O5 .9344 .1675 .4653 |
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O6 .8964 .2164 .7873 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
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Ca4Ge4O12 |
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Vinograd V L, Winkler B, Wilson D J, Putnis A, Gale J D |
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Physics and Chemistry of Minerals 33 (2006) 533-544 |
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Monte Carlo simulation of mixing in Ca3Fe2Ge3O12-Ca4Ge4O12 garnets and |
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implications for the thermodynamic stability of pyrope-majorite solid solution |
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Sample: DFT |
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_database_code_amcsd 0009046 |
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12.679 12.679 12.527 90 90 90 *I4_1/a |
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.5 .25 .125 |
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atom x y z |
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Ca1 .1243 .0045 .2527 |
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Ca2 0 .25 .6225 |
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Ca3 0 0 .5 |
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Ge1 0 .25 3/8 |
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Ge2 0 .25 7/8 |
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Ge3 .1265 .0147 .7567 |
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Ge4 0 0 0 |
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O1 .0297 .0657 .6704 |
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O2 .0417 .9562 .8601 |
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O3 .2243 .1105 .8068 |
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O4 .2123 .9211 .7004 |
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O5 .9331 .1663 .4674 |
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O6 .8973 .2090 .7836 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Diaspore |
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Friedrich A, Wilson D J, Haussuhl E, Winkler B, Morgenroth W, Refson K, Milman V |
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Physics and Chemistry of Minerals 34 (2007) 145-157 |
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High-pressure properties of diaspore, AlO(OH) |
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Sample: p = 2.0 GPa |
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_database_code_amcsd 0009052 |
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4.374 9.39 2.833 90 90 90 Pbnm |
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atom x y z Uiso |
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Al .0452 .8558 .25 .002 |
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O1 .7104 .1994 .25 .002 |
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O2 .199 .0536 .25 .003 |
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H .40 .10 .25 .03 |
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|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Diaspore |
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Friedrich A, Wilson D J, Haussuhl E, Winkler B, Morgenroth W, Refson K, Milman V |
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Physics and Chemistry of Minerals 34 (2007) 145-157 |
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High-pressure properties of diaspore, AlO(OH) |
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Sample: p = 3.41 GPa |
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_database_code_amcsd 0009053 |
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4.354 9.369 2.8281 90 90 90 Pbnm |
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atom x y z Uiso |
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Al .0448 .8568 .25 .009 |
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O1 .709 .200 .25 .009 |
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O2 .200 .055 .25 .008 |
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H .39 .10 .25 .03 |
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| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Diaspore |
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Friedrich A, Wilson D J, Haussuhl E, Winkler B, Morgenroth W, Refson K, Milman V |
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Physics and Chemistry of Minerals 34 (2007) 145-157 |
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High-pressure properties of diaspore, AlO(OH) |
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Sample: p = 4.89 GPa |
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_database_code_amcsd 0009054 |
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4.335 9.34 2.820 90 90 90 Pbnm |
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atom x y z Uiso |
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Al .0451 .8563 .25 .004 |
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O1 .7080 .198 .25 .004 |
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O2 .2010 .053 .25 .004 |
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H .39 .10 .25 .05 |
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|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Diaspore |
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Friedrich A, Wilson D J, Haussuhl E, Winkler B, Morgenroth W, Refson K, Milman V |
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Physics and Chemistry of Minerals 34 (2007) 145-157 |
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High-pressure properties of diaspore, AlO(OH) |
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Sample: p = 5.71 GPa |
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_database_code_amcsd 0009055 |
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4.328 9.336 2.818 90 90 90 Pbnm |
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atom x y z Uiso |
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Al .0452 .8568 .25 .003 |
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O1 .7080 .198 .25 .003 |
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O2 .2008 .054 .25 .004 |
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H .38 .11 .25 .09 |
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|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Diaspore |
|
Friedrich A, Wilson D J, Haussuhl E, Winkler B, Morgenroth W, Refson K, Milman V |
| |
Physics and Chemistry of Minerals 34 (2007) 145-157 |
|
High-pressure properties of diaspore, AlO(OH) |
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Sample: p = 7.1 GPa |
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_database_code_amcsd 0009056 |
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4.315 9.32 2.812 90 90 90 Pbnm |
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atom x y z Uiso |
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Al .0447 .8572 .25 .003 |
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O1 .7069 .1975 .25 .004 |
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O2 .2005 .0535 .25 .004 |
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H .35 .12 .25 .03 |
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|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Murdochite |
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Winkler B, Chall M, Pickard C J, Milman V, White J |
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Acta Crystallographica B56 (2000) 22-26 |
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Structure of Cu6PbO8 |
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Note: these are model structure derived from quantum calculations |
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This model appears to be the stable phase at ambient conditions |
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_database_code_amcsd 0009907 |
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9.314 9.314 9.314 90 90 90 Fm3m |
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atom x y z |
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Pb 0 0 0 |
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Cu .25 .25 0 |
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O .145 .145 .145 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
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Murdochite |
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Winkler B, Chall M, Pickard C J, Milman V, White J |
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Acta Crystallographica B56 (2000) 22-26 |
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Structure of Cu6PbO8 |
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Note: these are model structure derived from quantum calculations |
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This model appears to be the stable phase at high pressure |
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_database_code_amcsd 0009908 |
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8.623 8.623 8.623 90 90 90 Fm-3m |
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atom x y z |
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Pb 0 0 0 |
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Cu 0 .25 .25 |
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O1 .25 .25 .25 |
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O2 .252 0 0 |
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|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
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| |
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Walstromite |
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Joswig W, Paulus E F, Winkler B, Milman V |
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Zeitschrift fur Kristallographie 218 (2003) 811-818 |
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The crystal structure of CaSiO3-walstromite, a special isomorph of wollastonite-II |
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_database_code_amcsd 0011105 |
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6.596 9.223 6.554 83.75 77.28 70.07 P-1 |
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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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Ca1 .7566 .0014 .7369 .009 .008 .008 .008 -.003 .001 .000 |
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Ca2 .9256 .3345 .5716 .008 .008 .009 .008 -.004 .000 .000 |
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Ca3 .2790 .3531 .9186 .012 .012 .008 .013 -.004 .002 -.002 |
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Si1 .4771 .3027 .4540 .008 .006 .008 .009 -.003 .002 .000 |
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Si2 .7234 .0154 .2279 .007 .007 .008 .007 -.002 .001 .000 |
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Si3 .8382 .2941 .1024 .008 .009 .008 .007 -.004 .001 .000 |
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O1 .2315 .4054 .5401 .010 .005 .009 .013 -.001 .001 .001 |
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O2 .6143 .2649 .6385 .010 .010 .011 .010 -.004 .000 -.001 |
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O3 .4918 .1381 .3597 .011 .007 .012 .013 -.003 .001 .001 |
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O4 .6535 -.0976 .1129 .010 .011 .009 .010 -.004 -.001 -.002 |
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O5 .8990 -.0589 .3728 .010 .010 .010 .010 -.003 .000 .000 |
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O6 .8069 .1344 .0418 .010 .009 .009 .010 -.004 .001 -.001 |
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O7 .8815 .4069 -.0914 .011 .012 .012 .007 -.005 -.001 .001 |
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O8 .0301 .2567 .2317 .012 .013 .012 .008 -.004 .001 -.001 |
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O9 .5951 .3870 .2463 .012 .011 .007 .014 -.003 .003 .001 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
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