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Topaz |
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Wunder B, Rubie D C, Ross C R, Medenbach O, Seifert F, Schreyer W |
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American Mineralogist 78 (1993) 285-297 |
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Synthesis, stability, and properties of Al2SiO4(OH)2: A fully hydrated |
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analogue of topaz |
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_database_code_amcsd 0001552 |
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4.7238 8.9473 8.3900 90 90 90 Pbnm |
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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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Al -.0948 .1322 .0798 .0098 .0089 .0137 .0002 .0002 .0000 |
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Si .4019 -.0595 .25 .0090 .0088 .0145 .0000 0 0 |
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O1 -.2897 .0261 .25 .0088 .0095 .0150 -.0006 0 0 |
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O2 .0554 .2558 .25 .0108 .0102 .0150 -.0003 0 0 |
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O3 .2142 -.0069 .0940 .0101 .0100 .0136 .0010 .0006 .0000 |
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OH -.4103 .2508 .0665 .0106 .0122 .0167 .0021 .0001 .0016 |
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Melanotekite |
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Dorsam G, Liebscher A, Wunder B, Franz G |
| |
American Mineralogist 93 (2008) 573-583 |
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Crystal structures of synthetic melanotekite (Pb2Fe2Si2O9), kentrolite |
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(Pb2Mn2Si2O9), and the aluminum analogue (Pb2Al2Si2O9) |
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Locality: synthetic |
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_database_code_amcsd 0004535 |
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6.9788 11.0164 10.0881 90 90 90 Pbcn |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Pb1 .4482 .3016 .5494 .7 .0104 .0079 .0114 .0120 -.0018 -.0011 -.0012 |
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Pb2 .5121 .3088 .5499 .3 .0300 .0652 .0140 .0108 .0020 -.0003 .0140 |
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Fe1 .5 0 0 .0070 .0091 .0052 .0069 -.0005 -.0012 .0010 |
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Fe2 .5 .1521 .25 .0073 .0080 .0081 .0059 0 .0006 0 |
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Si .2151 -.0864 .2503 .0062 .0033 .0072 .0081 .0032 -.0017 -.0012 |
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O1 .3414 .0109 .3347 .0073 .0104 .0043 .0073 .0040 -.0009 -.0014 |
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O2 .3039 -.1083 .1019 .0128 .0158 .0131 .0096 -.0018 .0053 -.0032 |
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O3 .1915 -.2201 .3227 .0121 .0085 .0159 .0118 -.0012 .0009 -.0038 |
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O4 0 -.0244 .25 .0199 .0050 .0146 .0400 0 -.0050 0 |
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O5 .6146 .1481 .4259 .0114 .0111 .0148 .0083 .0027 .0005 -.0049 |
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Kentrolite |
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Dorsam G, Liebscher A, Wunder B, Franz G |
| |
American Mineralogist 93 (2008) 573-583 |
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Crystal structures of synthetic melanotekite (Pb2Fe2Si2O9), kentrolite |
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(Pb2Mn2Si2O9), and the aluminum analogue (Pb2Al2Si2O9) |
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Locality: synthetic |
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_database_code_amcsd 0004536 |
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7.0079 11.0665 9.9634 90 90 90 P2_122_1 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Pb1 .5486 .5525 .2001 .72 .0086 .0091 .0077 .0090 .0011 -.0015 .0040 |
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Pb2 .5348 .5476 .1989 .28 .0267 .0435 .0192 .0173 .0012 -.0026 -.0213 |
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Pb3 .5479 -.0599 .2974 .65 .0095 .0083 .0107 .0095 .0011 .0009 -.0012 |
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Pb4 .4986 -.0558 .2985 .35 .0245 .0444 .0163 .0127 .0004 -.0013 -.0098 |
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Mn1 .5 .1048 0 .0068 .0070 .0075 .0059 0 -.0004 0 |
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Mn2 0 .6054 0 .0063 .0055 .0073 .0062 0 .0016 0 |
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Mn3 .5016 .2490 .2496 .0069 .0075 .0068 .0064 -.0008 -.0006 -.0001 |
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Si1 .7876 .1571 .4971 .0087 .0083 .0094 .0084 -.0003 -.0016 .0016 |
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Si2 .7867 .3436 -.0037 .0069 .0058 .0072 .0077 -.0003 .0005 .0012 |
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O1 .8887 .6092 .1731 .0099 .0096 .0141 .0061 .0001 -.0017 .0005 |
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O2 0 .2222 .5 .0212 .0034 .0057 .0544 0 -.0120 0 |
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O3 .7009 .3679 .1434 .0115 .0159 .0089 .0099 -.0070 .0060 -.0049 |
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O4 .8122 .4729 -.0808 .0134 .0163 .0114 .0125 .0036 .0067 -.0023 |
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O5 .7901 -.1351 .1474 .0193 .0372 .0119 .0088 -.0036 -.0038 .0090 |
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O6 .6634 .2454 -.0882 .0102 .0086 .0114 .0108 -.0001 -.0011 -.0047 |
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O7 .8117 .0266 .4218 .0112 .0075 .0089 .0174 -.0047 -.0012 .0005 |
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O8 .6566 .2511 .4152 .0106 .0102 .0138 .0079 -.0003 .0004 .0034 |
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O9 .6148 .1107 .1720 .0093 .0086 .0119 .0073 .0002 -.0022 -.0023 |
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O10 0 .2811 0 .0145 .0075 .0067 .0294 0 .0016 0 |
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|
| |
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Pb2Al2Si2O9 |
| |
Dorsam G, Liebscher A, Wunder B, Franz G |
| |
American Mineralogist 93 (2008) 573-583 |
|
Crystal structures of synthetic melanotekite (Pb2Fe2Si2O9), kentrolite |
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(Pb2Mn2Si2O9), and the aluminum analogue (Pb2Al2Si2O9) |
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_database_code_amcsd 0004537 |
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6.8981 10.6906 9.7413 90 90 90 Pbcn |
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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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Pb .45060 .30435 .54954 .0123 .0137 .0153 .0079 -.0010 -.0006 -.0001 |
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Al1 .5 0 0 .006 .0050 .0104 .0021 -.0001 -.0003 .0014 |
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Al2 .5 .1467 .25 .007 .0066 .0108 .0027 0 -.0012 0 |
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Si .2171 -.0883 .2488 .007 .0053 .0129 .0036 .0005 .0001 -.0009 |
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O1 .3477 .0082 .3372 .008 .0079 .0142 .0032 .0005 .0009 -.0006 |
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O2 .3080 -.1068 .0965 .011 .0147 .0138 .0038 -.0021 .0031 -.0039 |
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O3 .1854 -.2260 .3169 .009 .0080 .0103 .0096 .0007 .0013 -.0036 |
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O4 0 -.0227 .25 .010 .0049 .0077 .0180 0 -.0007 0 |
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O5 .6096 .1410 .4230 .008 .0066 .0122 .0038 .0007 -.0018 -.0013 |
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|
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|
| |
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Mg2GeO4 |
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Thomas S M, Muller M K, Kahlenberg V, Thomas R, Rhede D, Wirth R, Wunder B |
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American Mineralogist 93 (2008) 1282-1294 |
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Protonation in germanium equivalents of ringwoodite, anhydrous phase B, |
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and superhydrous phase B |
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Note: Ge-ringwoodite |
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_database_code_amcsd 0004619 |
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8.246 8.246 8.246 90 90 90 *Fd-3m |
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.125 .125 .125 |
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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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Mg 0 0 0 .021 .021 .021 .021 -.001 -.001 -.001 |
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Ge .125 .125 .625 .020 .020 .020 .020 0 0 0 |
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O .0002 .0002 .7498 .022 .022 .022 .022 -.002 -.002 .002 |
|
|
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|
| |
|
Mg14Ge5O24 |
| |
Thomas S M, Muller M K, Kahlenberg V, Thomas R, Rhede D, Wirth R, Wunder B |
| |
American Mineralogist 93 (2008) 1282-1294 |
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Protonation in germanium equivalents of ringwoodite, anhydrous phase B, |
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and superhydrous phase B |
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Note: Ge-anhydrous phase B |
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_database_code_amcsd 0004620 |
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14.52 10.231 5.947 90 90 90 Pbam |
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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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Mg1 0 .5 .5 .006 .009 .003 .006 .002 0 0 |
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Mg2 0 0 .5 .005 .006 .007 .003 .001 0 0 |
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Mg3 .1757 .1781 0 .006 .005 .006 .007 -.001 0 0 |
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Mg4 .3260 .1463 .5 .006 .005 .004 .008 .001 0 0 |
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Mg5 -.0044 .2517 .2423 .005 .006 .005 .004 0 0 0 |
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Mg6 .3316 .4190 .2461 .006 .005 .007 .006 0 .001 .001 |
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Ge1 0 0 0 .004 .005 .003 .005 0 0 0 |
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Ge2 .1256 .5016 0 .004 .004 .004 .005 0 0 0 |
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Ge3 .1863 .3250 .5 .006 .006 .006 .006 .001 0 0 |
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O1 .0836 .3380 0 .006 .009 .004 .006 -.001 0 0 |
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O2 .4218 .3481 0 .004 .005 .003 .005 -.001 0 0 |
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O3 .2518 .0031 0 .007 .009 .005 .007 .001 0 0 |
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O4 .0686 .3299 .5 .005 .005 .005 .005 -.002 0 0 |
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O5 .4131 .3314 .5 .007 .005 .008 .009 0 0 0 |
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O6 .2565 -.0220 .5 .006 .005 .005 .009 -.001 0 0 |
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O7 .0756 .0774 .2235 .005 .006 .005 .004 0 -.001 .001 |
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O8 .4145 .0812 .2485 .005 .006 .007 .003 -.002 -.001 -.003 |
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O9 .2427 .2509 .2723 .006 .006 .007 .006 0 .001 0 |
|
|
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Mg10Ge3O14[OH]4 |
| |
Thomas S M, Muller M K, Kahlenberg V, Thomas R, Rhede D, Wirth R, Wunder B |
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American Mineralogist 93 (2008) 1282-1294 |
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Protonation in germanium equivalents of ringwoodite, anhydrous phase B, |
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and superhydrous phase B |
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Locality: synthetic |
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Note: superhydrous phase B Ge-ringwoodite |
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Note: published bond lengths could not be reproduced |
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_database_code_amcsd 0004621 |
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14.202 5.1676 8.8756 90 90 90 Pnn2 |
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atom x y z |
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Mg1 .174 .332 -.086 |
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Mg2A .174 .862 .086 |
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Mg2B .323 .334 .234 |
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Mg3A 0 .5 .732 |
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Mg3B 0 .5 .089 |
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Mg4A 0 0 .567 |
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Mg4B 0 0 .234 |
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Ge1 0 0 -.096 |
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Ge2 .377 .012 -.092 |
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O1 .413 .680 .893 |
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O2 .085 .685 -.113 |
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O6 .253 .019 -.078 |
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O3A .257 .006 .244 |
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O3B .263 .506 .057 |
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O4A .067 .142 .068 |
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O4B .419 .647 .268 |
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O5A .408 .163 .069 |
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O5B .077 .695 .234 |
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H1 .300 .600 .100 |
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H2 .270 .180 .310 |
|
|
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| |
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Al3Si2O7(OH)3 |
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Daniels P, Wunder B |
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European Journal of Mineralogy 8 (1996) 1283-1292 |
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Al3Si2O7(OH)3, phase Pi (formerly piezotite): Crystal structure |
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of a synthetic high-pressure silicate rediscovered |
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_database_code_amcsd 0006634 |
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6.0885 7.2832 7.7234 115.71 88.85 92.89 P1 |
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atom x y z Uiso |
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Al1 -.2841 .2527 -.0076 .0050 |
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Al2 .2841 -.2527 .0076 .0050 |
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Al3 -.3544 .3503 .3951 .0040 |
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Al4 .3494 -.3477 -.3928 .0040 |
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Al5 .1445 -.1511 .3932 .0039 |
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Al6 -.1501 .1509 -.3989 .0039 |
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Si1 .3627 .2754 -.2923 .0034 |
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Si2 -.3683 -.2737 .2872 .0034 |
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Si3 -.1445 -.2262 -.2960 .0035 |
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Si4 .1358 .2180 .2924 .0035 |
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O1 -.3040 .4884 .2306 .0045 |
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O2 .2878 -.4933 -.2267 .0045 |
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O3 .2003 -.0141 .2311 .0038 |
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O4 -.2218 .0062 -.2334 .0038 |
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O5 -.3739 .1399 .1535 .0040 |
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O6 .3478 -.1353 -.1518 .0040 |
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O7 .1268 -.3603 .1496 .0045 |
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O8 -.1513 .3642 -.1537 .0045 |
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O9 .4296 .2388 -.1047 .0050 |
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O10 -.4387 -.2581 .0948 .0050 |
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O11 -.0797 -.2446 -.0962 .0051 |
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O12 .0559 .2424 .0999 .0051 |
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O13 -.4340 .2071 -.4480 .0028 |
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O14 .4195 -.2276 .4332 .0028 |
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O15 .0649 -.2867 -.4355 .0043 |
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O16 -.0783 .2781 .4382 .0043 |
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O17 .3354 .3858 .4006 .0038 |
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O18 -.3474 -.3932 -.3943 .0038 |
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O19 -.1634 -.1136 .4013 .0035 |
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O20 .1545 .1105 -.3912 .0035 |
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H1 .4830 .0881 .1796 |
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H2 -.5052 -.0870 -.1797 |
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H3 -.0145 -.4099 .1762 |
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H4 -.0064 .4112 -.1778 |
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H5 -.2020 -.2492 -.0311 |
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H6 .1821 .2412 .0308 |
|
|
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|
| |
|
Krieselite |
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Wunder B, Marler B |
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European Journal of Mineralogy 9 (1997) 1147-1158 |
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Ge-analogues of aluminium silicates: High-pressure synthesis |
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and properties of orthorhombic Al2GeO4(OH)2 |
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Note: Space group setting altered to match standard |
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_database_code_amcsd 0006702 |
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4.804 9.107 8.551 90 90 90 Pbnm |
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atom x y z Uiso |
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Al -.0933 .1335 .0791 .0039 |
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Ge .4052 -.0618 .25 .0039 |
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O1 -.2730 .0301 .25 .0039 |
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O2 .0603 .2472 .25 .0039 |
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O3 .2126 -.0042 .0844 .0039 |
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OH .5885 .2483 .0651 .0039 |
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|
| Download AMC data (View Text File)
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|
| |
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Sursassite |
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Gottschalk M, Fockenberg T, Grevel K-D, Wunder B, Wirth R, Schreyer W, Maresch W V |
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European Journal of Mineralogy 12 (2000) 935-945 |
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Crystal structure of the high-pressure phase Mg4(MgAl)Al4[Si6O21/(OH)7]: |
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an analogue of sursassite |
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Sample: A53 |
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_database_code_amcsd 0006842 |
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8.5424 5.7117 9.6484 90 108.298 90 P2_1/m |
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atom x y z occ Uiso |
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MgM1 .1804 1/4 .3154 .005 |
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MgM2 .2765 1/4 .6718 .006 |
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AlM3 1/2 0 1/2 .58 .018 |
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MgM3 1/2 0 1/2 .42 .018 |
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AlM4 1/2 0 0 .005 |
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AlM5 0 0 0 .004 |
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SiT1 .3060 3/4 .1948 .0112 |
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SiT2 .2068 3/4 .8067 .0112 |
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SiT3 .1492 3/4 .4930 .0112 |
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O1 .251 .508 .498 .0054 |
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O2 .1898 .522 .1707 .0054 |
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O3 .3160 .514 .8243 .0054 |
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O4 .407 3/4 .0765 .0054 |
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O5 .457 3/4 .3586 .0054 |
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O6 .089 1/4 .9279 .0054 |
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O7 .442 1/4 .3632 .0054 |
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O8 .080 3/4 .8997 .0054 |
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O9 .076 3/4 .6357 .0054 |
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O10 -.026 3/4 .3549 .0054 |
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O11 .402 1/4 .0663 .0054 |
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H1 .145 1/4 .034 .01 |
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H2 .361 1/4 .263 .42 .01 |
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H3 -.107 3/4 .257 .01 |
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H4 .480 1/4 .166 .01 |
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|
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|
| |
|
Walstromite-(Ca,Sr) |
| |
Dorsam G, Liebscher A, Wunder B, Franz G, Gottschalk M |
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European Journal of Mineralogy 21 (2009) 705-714 |
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Crystal structure refinement of synthetic Ca0.43Sr0.57[SiO3]-walstromite |
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and walstromite-fluid Ca-Sr distribution at upper-mantle conditions |
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Locality: synthetic |
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_database_code_amcsd 0007324 |
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6.7580 9.464 6.7507 83.22 76.83 70.33 P-1 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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CaA1 .7555 .0022 .7365 .30 .0109 .0085 .0112 .0120 -.0028 -.0006 -.0010 |
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SrA1 .7555 .0022 .7365 .70 .0109 .0085 .0112 .0120 -.0028 -.0006 -.0010 |
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CaA2 .9308 .3353 .5683 .98 .0109 .0090 .0129 .0114 -.0046 -.0009 -.0017 |
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SrA2 .9308 .3353 .5683 .02 .0109 .0090 .0129 .0114 -.0046 -.0009 -.0017 |
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CaA3 .2924 .3556 .9217 .02 .0144 .0123 .0118 .0174 -.0045 .0028 -.0039 |
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SrA3 .2924 .3556 .9217 .98 .0144 .0123 .0118 .0174 -.0045 .0028 -.0039 |
|
Si1 .4840 .3029 .4433 .0098 .0062 .0110 .0118 -.0031 -.0002 -.0017 |
|
Si2 .7264 .0151 .2313 .0098 .0081 .0104 .0107 -.0032 -.0009 -.0016 |
|
Si3 .8431 .2889 .1005 .0100 .0086 .0108 .0102 -.0033 -.0007 -.0005 |
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O1 .2412 .4024 .5193 .0123 .0077 .0120 .0152 -.0017 .0005 -.0026 |
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O2 .6178 .2721 .6211 .0131 .0090 .0158 .0149 -.0039 -.0026 -.0016 |
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O3 .5046 .1379 .3609 .0138 .0111 .0123 .0175 -.0051 .0028 -.0056 |
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O4 .6518 -.0910 .1197 .0133 .0126 .0126 .0153 -.0050 -.0016 -.0030 |
|
O5 .8974 -.0640 .3708 .0135 .0101 .0160 .0143 -.0034 -.0033 -.0006 |
|
O6 .8147 .1308 .0513 .0124 .0132 .0108 .0125 -.0047 .0009 -.0023 |
|
O7 .8888 .3927 -.0965 .0126 .0140 .0138 .0098 -.0057 0 -.0006 |
|
O8 .0229 .2609 .2318 .0142 .0114 .0191 .0125 -.0047 -.0030 -.0012 |
|
O9 .6013 .3813 .2347 .0134 .0107 .0103 .0161 -.0021 .0008 .0001 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Krieselite |
| |
Marler B, Wunder B |
| |
Zeitschrift fur Kristallographie 213 (1998) 3-3 |
|
Crystal structure of dialuminium dihydroxogermanate, Al2GeO4(OH)2 |
|
Locality: synthetic |
|
_database_code_amcsd 0018650 |
|
9.107 8.551 4.804 90 90 90 Pnma |
|
atom x y z Uiso |
|
Ge -.06157 .25 .4043 .053 |
|
Al .1328 .0792 -.0927 .038 |
|
O1 .0285 .25 -.2744 .038 |
|
O2 .2473 .25 .0616 .038 |
|
O3 -.0051 .0860 .2133 .038 |
|
OH4 .2484 .0666 -.4127 .038 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
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