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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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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 |
|
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)
Download CIF 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 |
|
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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View JMOL 3-D Structure
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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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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
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Gehlenite |
|
Swainson I P, Dove M T, Schmahl W W, Putnis A |
| |
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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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Akermanite |
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Swainson I P, Dove M T, Schmahl W W, Putnis A |
| |
Physics and Chemistry of Minerals 19 (1992) 185-195 |
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Neutron powder diffraction study of the akermanite-gehlenite |
|
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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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
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Akermanite |
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Swainson I P, Dove M T, Schmahl W W, Putnis A |
| |
Physics and Chemistry of Minerals 19 (1992) 185-195 |
|
Neutron powder diffraction study of the akermanite-gehlenite |
|
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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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Akermanite |
|
Swainson I P, Dove M T, Schmahl W W, Putnis A |
| |
Physics and Chemistry of Minerals 19 (1992) 185-195 |
|
Neutron powder diffraction study of the akermanite-gehlenite |
|
solid solution series |
|
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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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
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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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ca4Ge4O12 |
| |
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)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ca4Ge4O12 |
| |
Vinograd V L, Winkler B, Wilson D J, Putnis A, Gale J D |
| |
Physics and Chemistry of Minerals 33 (2006) 533-544 |
|
Monte Carlo simulation of mixing in Ca3Fe2Ge3O12-Ca4Ge4O12 garnets and |
|
implications for the thermodynamic stability of pyrope-majorite solid solution |
|
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 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
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