|
Pyrope |
 |
Gibbs G V, Smith J V |
 |
American Mineralogist 50 (1965) 2023-2039 |
|
Refinement of the crystal structure of synthetic pyrope |
|
refinement D, note that temperature factors reported for Si were labelled |
|
incorrectly in the paper |
|
_database_code_amcsd 0000142 |
|
11.459 11.459 11.459 90 90 90 Ia-3d |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al 0 0 0 .00060 .00060 .00060 .00004 .00004 .00004 |
|
Mg 1/8 0 1/4 .00102 .00167 .00167 0 0 .00041 |
|
Si 3/8 0 1/4 .00056 .00046 .00046 0 0 0 |
|
O .03284 .05014 .65330 .00099 .00103 .00078 .00013 -.00014 -.00009 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Cordierite |
|
Gibbs G V |
|
American Mineralogist 51 (1966) 1068-1087 |
|
The polymorphism of cordierite I: The crystal structure of low cordierite |
|
_database_code_amcsd 0000149 |
|
17.083 9.738 9.335 90 90 90 Cccm |
|
atom x y z occ Biso |
|
Al1 1/4 1/4 1/4 .22 |
|
Si2 0 1/2 1/4 .92 .20 |
|
Al2 0 1/2 1/4 .08 .20 |
|
Si3 .1923 .0781 0 .26 |
|
Si4 .1351 -.2372 0 .23 |
|
Al5 .0506 .3084 0 .96 .25 |
|
Si5 .0506 .3084 0 .04 .25 |
|
Mg .3374 0 1/4 .77 .23 |
|
Fe .3374 0 1/4 .23 .23 |
|
O1 .2466 -.1040 .3591 .27 |
|
O2 .0616 -.4167 .3494 .24 |
|
O3 -.1730 -.3091 .3583 .31 |
|
O4 .0434 -.2453 0 .25 |
|
O5 .1224 .1848 0 .65 |
|
O6 .1639 -.0788 0 .54 |
|
Wat 0 0 1/4 .48 7.13 |
|
Li 0 0 1/4 .12 7.13 |
|
Na 0 0 1/4 .10 7.13 |
|
Ca 0 0 1/4 .03 7.13 |
|
K 0 0 1/4 .02 7.13 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Forsterite |
|
Birle J D, Gibbs G V, Moore P B, Smith J V |
|
American Mineralogist 53 (1968) 807-824 |
|
Crystal structures of natural olivines |
|
_database_code_amcsd 0000171 |
|
4.762 10.225 5.994 90 90 90 Pbnm |
|
atom x y z occ Biso |
|
Mg1 0 0 0 .9 .33 |
|
Fe1 0 0 0 .1 .33 |
|
Mg2 .98975 .27743 .25 .9 .36 |
|
Fe2 .98975 .27743 .25 .1 .36 |
|
Si .42693 .09434 .25 .20 |
|
O1 .76580 .09186 .25 .35 |
|
O2 .22012 .44779 .25 .42 |
|
O3 .27810 .16346 .03431 .41 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Forsterite |
|
Birle J D, Gibbs G V, Moore P B, Smith J V |
|
American Mineralogist 53 (1968) 807-824 |
|
Crystal structures of natural olivines |
|
Note: variety hyalosiderite |
|
_database_code_amcsd 0000172 |
|
4.785 10.325 6.038 90 90 90 Pbnm |
|
atom x y z occ Biso |
|
Mg1 0 0 0 .535 .32 |
|
Fe1 0 0 0 .456 .32 |
|
Mn1 0 0 0 .006 .32 |
|
Ca1 0 0 0 .002 .32 |
|
Mg2 .98598 .27880 .25 .535 .37 |
|
Fe2 .98598 .27880 .25 .456 .37 |
|
Mn2 .98598 .27880 .25 .006 .37 |
|
Ca2 .98598 .27880 .25 .002 .37 |
|
Si .42843 .09587 .25 .19 |
|
O1 .76566 .09430 .25 .40 |
|
O2 .21642 .45084 .25 .56 |
|
O3 .28264 .16370 .03435 .50 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Fayalite |
|
Birle J D, Gibbs G V, Moore P B, Smith J V |
|
American Mineralogist 53 (1968) 807-824 |
|
Crystal structures of natural olivines |
|
_database_code_amcsd 0000173 |
|
4.816 10.469 6.099 90 90 90 Pbnm |
|
atom x y z occ Biso |
|
Fe1 0 0 0 .922 .41 |
|
Mg1 0 0 0 .039 .41 |
|
Mn1 0 0 0 .037 .41 |
|
Ca1 0 0 0 .002 .41 |
|
Fe2 .98608 .28004 .25 .922 .36 |
|
Mg2 .98608 .28004 .25 .039 .36 |
|
Mn2 .98608 .28004 .25 .037 .36 |
|
Ca2 .98608 .28004 .25 .002 .36 |
|
Si .43070 .09723 .25 .27 |
|
O1 .76683 .09197 .25 .43 |
|
O2 .21027 .45308 .25 .48 |
|
O3 .28806 .16532 .03626 .52 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Fayalite |
|
Birle J D, Gibbs G V, Moore P B, Smith J V |
|
American Mineralogist 53 (1968) 807-824 |
|
Crystal structures of natural olivines |
|
Note: variety hortonolite |
|
_database_code_amcsd 0000174 |
|
4.787 10.341 6.044 90 90 90 Pbnm |
|
atom x y z occ Biso |
|
Mg1 0 0 0 .49 .36 |
|
Fe1 0 0 0 .49 .36 |
|
Mn1 0 0 0 .01 .36 |
|
Ca1 0 0 0 .01 .36 |
|
Mg2 .98678 .27915 .25 .49 .47 |
|
Fe2 .98678 .27915 .25 .49 .47 |
|
Mn2 .98678 .27915 .25 .01 .47 |
|
Ca2 .98678 .27915 .25 .01 .47 |
|
Si .42870 .09576 .25 .18 |
|
O1 .76844 .09173 .25 .28 |
|
O2 .21419 .44958 .25 .18 |
|
O3 .28401 .16395 .03442 .37 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Osumilite |
|
Brown G E, Gibbs G V |
|
American Mineralogist 54 (1969) 101-116 |
|
Refinement of the crystal structure of osumilite |
|
_database_code_amcsd 0000188 |
|
10.155 10.155 14.284 90 90 120 P6/mcc |
|
atom x y z occ Biso |
|
K 0 0 .25 .71 3.6 |
|
Na 0 0 .25 .28 3.6 |
|
Ca 0 0 .25 .01 3.6 |
|
Mg .3333 .6667 .25 .46 .90 |
|
Fe .3333 .6667 .25 .46 .90 |
|
Mn .3333 .6667 .25 .08 .90 |
|
Si1 .1037 .3513 .1085 .85 1.25 |
|
Al1 .1037 .3513 .1085 .15 1.25 |
|
Al2 .5 0 .25 .88 1.31 |
|
Fe2 .5 0 .25 .12 1.31 |
|
O1 .1216 .4046 0 2.5 |
|
O2 .2142 .2837 .1316 2.4 |
|
O3 .1372 .4913 .1789 1.8 |
|
Wat .031 .114 0 .166 9 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Norbergite |
|
Gibbs G V, Ribbe P H |
|
American Mineralogist 54 (1969) 376-390 |
|
The crystal structures of the humite minerals: I. Norbergite |
|
_database_code_amcsd 0000190 |
|
4.7104 10.2718 8.7476 90 90 90 Pbnm |
|
atom x y z occ Biso |
|
Mg1 .9890 .6330 .4305 .33 |
|
Mg2 .9924 .9077 .25 .38 |
|
Si .4195 .7196 .25 .28 |
|
O1 .7617 .7204 .25 .38 |
|
O2 .2793 .5740 .25 .32 |
|
O3 .2690 .7907 .1034 .32 |
|
F .7295 .9682 .0834 .9 .74 |
|
OH .7295 .9682 .0834 .1 .74 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Chondrodite |
|
Gibbs G V, Ribbe P H, Anderson C P |
|
American Mineralogist 55 (1970) 1182-1194 |
|
The crystal structures of the humite minerals. II. Chondrodite |
|
_database_code_amcsd 0000208 |
|
4.7284 10.2539 7.8404 109.059 90 90 P2_1/b |
|
atom x y z occ Biso |
|
Mg1 .5 0 .5 .95 .49 |
|
Fe1 .5 0 .5 .05 .49 |
|
Mg2 .0091 .1731 .3055 .45 |
|
Mg3 .4915 .8867 .0791 .43 |
|
Si .0768 .1441 .7038 .20 |
|
O1 .7787 .0009 .2937 .36 |
|
O2 .7280 .2404 .1252 .40 |
|
O3 .2255 .1682 .5275 .35 |
|
O4 .2649 .8546 .2943 .42 |
|
OH .2656 .0582 .1018 .35 .50 |
|
F .2656 .0582 .1018 .65 .50 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Zircon |
|
Robinson K, Gibbs G V, Ribbe P H |
|
American Mineralogist 56 (1971) 782-790 |
|
The structure of zircon: A comparison with garnet |
|
_database_code_amcsd 0000237 |
|
6.607 6.607 5.982 90 90 90 *I4_1/amd |
|
0 -.25 .125 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Zr 0 .75 .125 .00096 .00096 .0012 0 0 0 |
|
Si 0 .75 .625 .0014 .0014 .0027 0 0 0 |
|
O 0 .0661 .1953 .0037 .0031 .0029 0 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pyrope |
|
Novak G A, Gibbs G V |
|
American Mineralogist 56 (1971) 791-825 |
|
The crystal chemistry of the silicate garnets |
|
sample Py |
|
Locality: synthetic |
|
_database_code_amcsd 0000238 |
|
11.459 11.459 11.459 90 90 90 Ia-3d |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .375 0 .25 .00039 .00043 .00043 0 0 0 |
|
Al 0 0 0 .00075 .00075 .00075 .00001 .00001 .00001 |
|
Mg .125 0 .25 .00121 .00170 .00170 0 0 .00039 |
|
O .03285 .05015 .65335 .00104 .00103 .00087 .00012 -.00005 -.00005 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Pyrope |
|
Novak G A, Gibbs G V |
|
American Mineralogist 56 (1971) 791-825 |
|
The crystal chemistry of the silicate garnets |
|
sample Cr-Py |
|
Locality: inclusioin in a Venezuelan diamond |
|
_database_code_amcsd 0000239 |
|
11.526 11.526 11.526 90 90 90 Ia-3d |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .375 0 .25 .00068 .00055 .00055 0 0 0 |
|
Al 0 0 0 .67 .00059 .00059 .00059 -.00003 -.00003 -.00003 |
|
Cr 0 0 0 .33 .00059 .00059 .00059 -.00003 -.00003 -.00003 |
|
Mg .125 0 .25 .88 .00096 .00134 .00134 0 0 .00033 |
|
Fe .125 0 .25 .12 .00096 .00134 .00134 0 0 .00033 |
|
O .03346 .0507 .65366 .0013 .00142 .00115 .00006 -.00019 .00003 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Almandine |
|
Novak G A, Gibbs G V |
|
American Mineralogist 56 (1971) 791-825 |
|
The crystal chemistry of the silicate garnets |
|
sample Al |
|
Locality: Emerald creek in Latah Co, Idaho, USA |
|
_database_code_amcsd 0000240 |
|
11.531 11.531 11.531 90 90 90 Ia-3d |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .375 0 .25 .00040 .00026 .00026 0 0 0 |
|
Al 0 0 0 .00052 .00052 .00052 .00009 .00009 .00009 |
|
Fe .125 0 .25 .86 .00074 .00102 .00102 0 0 .00005 |
|
Mg .125 0 .25 .09 .00074 .00102 .00102 0 0 .00005 |
|
Ca .125 0 .25 .04 .00074 .00102 .00102 0 0 .00005 |
|
O .03427 .0486 .65332 .00071 .00062 .00066 .00009 .00005 .00008 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Spessartine |
|
Novak G A, Gibbs G V |
|
American Mineralogist 56 (1971) 791-825 |
|
The crystal chemistry of the silicate garnets |
|
sample Sp |
|
Locality: Minas Gerais, Brazil |
|
_database_code_amcsd 0000241 |
|
11.612 11.612 11.612 90 90 90 Ia-3d |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .375 0 .25 .00068 .00460 .00460 0 0 0 |
|
Al 0 0 0 .00076 .00076 .00076 -.00003 -.00003 -.00003 |
|
Mn .125 0 .25 .87 .00071 .00100 .00100 0 0 .00014 |
|
Fe .125 0 .25 .13 .00071 .00100 .00100 0 0 .00014 |
|
O .0351 .04766 .65261 .00075 .00088 .00056 .00013 -.00015 -.00002 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Grossular |
|
Novak G A, Gibbs G V |
|
American Mineralogist 56 (1971) 791-825 |
|
The crystal chemistry of the silicate garnets |
|
sample Mn-Gr |
|
Locality: unknown |
|
_database_code_amcsd 0000242 |
|
11.690 11.690 11.690 90 90 90 Ia-3d |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .375 0 .25 .00118 .00530 .00530 0 0 0 |
|
Al 0 0 0 .00112 .00112 .00112 -.00002 -.00002 -.00002 |
|
Ca .125 0 .25 .45 .00121 .00165 .00165 0 0 .00009 |
|
Fe .125 0 .25 .28 .00121 .00165 .00165 0 0 .00009 |
|
Mn .125 0 .25 .27 .00121 .00165 .00165 0 0 .00009 |
|
O .03577 .04633 .65177 .00165 .00149 .00194 .00003 .00003 -.00016 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Grossular |
|
Novak G A, Gibbs G V |
|
American Mineralogist 56 (1971) 791-825 |
|
The crystal chemistry of the silicate garnets |
|
sample Gr |
|
Locality: Asbestos, Quebec, Canada |
|
_database_code_amcsd 0000243 |
|
11.845 11.845 11.845 90 90 90 Ia-3d |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .375 0 .25 .00111 .00079 .00079 0 0 0 |
|
Al 0 0 0 .00116 .00116 .00116 -.00017 -.00017 -.00017 |
|
Ca .125 0 .25 .00089 .00119 .00119 0 0 .00010 |
|
O .03808 .04493 .6514 .00147 .00145 .00112 -.00004 .00008 .00002 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Uvarovite |
|
Novak G A, Gibbs G V |
|
American Mineralogist 56 (1971) 791-823 |
|
The crystal chemistry of the silicate garnets |
|
sample Uv |
|
Locality: Washington, Nevada Co, California, USA |
|
_database_code_amcsd 0000244 |
|
11.988 11.988 11.988 90 90 90 Ia-3d |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .375 0 .25 .253 |
|
Cr 0 0 0 .865 .00046 .00046 .00046 -.00018 -.00018 -.00018 |
|
Al 0 0 0 .105 .00046 .00046 .00046 -.00018 -.00018 -.00018 |
|
Fe 0 0 0 .025 .00046 .00046 .00046 -.00018 -.00018 -.00018 |
|
Ti 0 0 0 .005 .00046 .00046 .00046 -.00018 -.00018 -.00018 |
|
Ca .125 0 .25 .997 .00049 .00074 .00074 0 0 .00015 |
|
Mn .125 0 .25 .003 .00049 .00074 .00074 0 0 .00015 |
|
O .03991 .04737 .65354 .00102 .00076 .00058 0.00002 -.00018 -.00009 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Goldmanite |
|
Novak G A, Gibbs G V |
|
American Mineralogist 56 (1971) 791-823 |
|
The crystal chemistry of the silicate garnets |
|
sample Go |
|
Locality: Laguna Uranium mining district, New Mexico, USA |
|
_database_code_amcsd 0000245 |
|
12.011 12.011 12.011 90 90 90 Ia-3d |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .375 0 .25 .00076 .00071 .00071 0 0 0 |
|
V 0 0 0 .60 .00075 .00075 .00075 -.00004 -.00004 -.00004 |
|
Al 0 0 0 .24 .00075 .00075 .00075 -.00004 -.00004 -.00004 |
|
Fe 0 0 0 .16 .00075 .00075 .00075 -.00004 -.00004 -.00004 |
|
Ca .125 0 .25 .97 .00095 .00122 .00122 0 0 .00014 |
|
Mg .125 0 .25 .03 .00095 .00122 .00122 0 0 .00014 |
|
O .0385 .04742 .65387 .00194 .00109 .00142 .00001 -.00029 .00002 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Andradite |
|
Novak G A, Gibbs G V |
|
American Mineralogist 56 (1971) 791-823 |
|
The crystal chemistry of the silicate garnets |
|
sample An |
|
Locality: Valmalen, Italy |
|
_database_code_amcsd 0000246 |
|
12.058 12.058 12.058 90 90 90 Ia-3d |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .375 0 .25 .00069 .00107 .00107 0 0 0 |
|
Fe 0 0 0 .00067 .00067 .00067 -.00006 -.00006 -.00006 |
|
Ca .125 0 .25 .00690 .00092 .00092 0 0 .00005 |
|
O .03986 .04885 .65555 .00102 .00115 .00071 .00016 -.00018 .00002 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Humite |
|
Ribbe P H, Gibbs G V |
|
American Mineralogist 56 (1971) 1155-1173 |
|
Crystal structures of the humite minerals: III. Mg/Fe ordering in humite and its |
|
relation to other ferromagnesian silicates |
|
_database_code_amcsd 0000250 |
|
4.7408 10.2580 20.8526 90 90 90 Pbnm |
|
atom x y z occ Biso |
|
Mg1 .0017 .3773 .1767 .943 .50 |
|
Fe1 .0017 .3773 .1767 .057 .50 |
|
Mg2 .5108 .1540 .25 .943 .50 |
|
Fe2 .5108 .1540 .25 .057 .50 |
|
Mg3 .0087 .0976 .1092 .943 .50 |
|
Fe3 .0087 .0976 .1092 .057 .50 |
|
Mg4 .4925 .8665 .0278 .943 .50 |
|
Fe4 .4925 .8665 .0278 .057 .50 |
|
Si1 .0752 .9691 .25 .27 |
|
Si2 .5765 .2819 .1059 .15 |
|
O11 .7320 .9679 .25 .57 |
|
O12 .2816 .3233 .25 .54 |
|
O13 .2198 .0382 .1882 .47 |
|
O21 .2368 .2827 .1048 .33 |
|
O22 .7805 .9264 .1046 .52 |
|
O23 .7225 .2141 .1686 .49 |
|
O24 .7261 .2087 .0452 .35 |
|
F .2621 .0328 .0357 .5 .59 |
|
OH .2621 .0328 .0357 .5 .59 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Zunyite |
|
Louisnathan S J, Gibbs G V |
|
American Mineralogist 57 (1972) 1089-1108 |
|
Aluminium-silicon distribution in zunyite |
|
_database_code_amcsd 0000290 |
|
13.860 13.860 13.860 90 90 90 F-43m |
|
atom x y z occ Biso |
|
Si1 .25 .25 .25 .14 |
|
Al1 .75 .75 .75 .26 |
|
Si2 .1143 .1143 .1143 .13 |
|
Al2 .0854 .0854 .7669 .31 |
|
O1 .8250 .8250 .8250 .46 |
|
O2 .1822 .1822 .1822 .80 |
|
O3 .2800 0 0 .79 |
|
H .32 0 0 4.6 |
|
OH4 .1783 .1783 .5454 .68 .25 |
|
F4 .1783 .1783 .5454 .32 .25 |
|
O5 .1377 .1377 .0013 .41 |
|
Cl .5 .5 .5 .63 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Hydroxylclinohumite |
| |
Robinson K, Gibbs G V, Ribbe P H |
|
American Mineralogist 58 (1973) 43-49 |
|
The crystal structures of the humite minerals. IV. Clinohumite and |
|
titanclinohumite |
|
_database_code_amcsd 0000301 |
|
4.7441 10.2501 13.6635 100.786 90 90 P2_1/b |
|
atom x y z occ Biso |
|
Mg1c .5 0 .5 .90 .41 |
|
Fe1c .5 0 .5 .10 .41 |
|
Mg1n .4977 .9463 .2738 .91 .41 |
|
Fe1n .4977 .9463 .2738 .09 .41 |
|
Mg25 .0101 .1398 .1703 .97 .41 |
|
Fe25 .0101 .1398 .1703 .03 .41 |
|
Mg26 .5101 .2503 .3888 .88 .42 |
|
Fe26 .5101 .2503 .3888 .12 .42 |
|
Mg3 .4939 .8780 .0428 .45 |
|
Si1 .0741 .0663 .3891 .18 |
|
Si2 .0759 .1771 .8354 .21 |
|
O11 .7315 .0633 .3871 .37 |
|
O12 .2832 .4211 .3877 .58 |
|
O13 .2192 .1130 .2936 .42 |
|
O14 .2188 .1586 .4853 .52 |
|
O21 .2353 .3218 .1610 .54 |
|
O22 .7802 .9483 .1619 .30 |
|
O23 .7255 .2803 .2625 .34 |
|
O24 .7296 .2262 .0699 .29 |
|
OH .2629 .0453 .0558 .71 |
|
|
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|
| |
|
Hydroxylclinohumite |
| |
Robinson K, Gibbs G V, Ribbe P H |
|
American Mineralogist 58 (1973) 43-49 |
|
The crystal structures of the humite minerals. IV. Clinohumite and |
|
titanoclinohumite |
|
_database_code_amcsd 0000302 |
|
4.7451 10.288 13.709 101.00 90 90 P2_1/b |
|
atom x y z occ Biso |
|
Mg1c .5 0 .5 .86 .50 |
|
Fe1c .5 0 .5 .09 .50 |
|
Ti1c .5 0 .5 .05 .50 |
|
Mg1n .4967 .9461 .2744 .84 .47 |
|
Fe1n .4967 .9461 .2744 .10 .47 |
|
Ti1n .4967 .9461 .2744 .06 .47 |
|
Mg25 .0143 .1403 .1699 .85 .49 |
|
Fe25 .0143 .1403 .1699 .10 .49 |
|
Ti25 .0143 .1403 .1699 .05 .49 |
|
Mg26 .5106 .2508 .3878 .85 .45 |
|
Fe26 .5106 .2508 .3878 .10 .45 |
|
Ti26 .5106 .2508 .3878 .05 .45 |
|
Mg3 .4956 .8837 .0409 .75 .52 |
|
Fe3 .4956 .8837 .0409 .20 .52 |
|
Ti3 .4956 .8837 .0409 .05 .52 |
|
Si1 .0727 .0667 .3900 .26 |
|
Si2 .0762 .1764 .8351 .25 |
|
O11 .7315 .0650 .3876 .72 |
|
O12 .2811 .4207 .3870 .48 |
|
O13 .2210 .1130 .2936 .48 |
|
O14 .2188 .1594 .4859 .62 |
|
O21 .2359 .3230 .1629 .46 |
|
O22 .7785 .9680 .1630 .67 |
|
O23 .7236 .2793 .2610 .58 |
|
O34 .7247 .2294 .0679 .65 |
|
OH .2565 .0439 .0540 .64 |
|
|
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|
| |
|
Fluorophlogopite |
| |
McCauley J W, Newnham R E, Gibbs G V |
|
American Mineralogist 58 (1973) 249-254 |
|
Crystal structure analysis of synthetic fluorophlogopite |
|
_database_code_amcsd 0000311 |
|
5.308 9.183 10.139 90 100.07 90 C2/m |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
K 0 0 0 .0269 .0075 .0052 0 .0016 0 |
|
Mg1 0 .5 .5 .0073 .0011 .0005 .0001 .0001 0 |
|
Mg2 0 .8306 .5 .0056 .0021 .0014 0 .0012 0 |
|
Al .5751 .1663 .2245 .25 .0070 .0018 .0023 .00001 .0006 .0002 |
|
Si .5751 .1663 .2245 .75 .0070 .0018 .0023 .00001 .0006 .0002 |
|
O1 .8208 .2347 .1682 .0116 .0076 .0022 -.00036 .00001 -.0010 |
|
O2 .5274 0 .1678 .0174 .0039 .0021 0 -.0001 0 |
|
O3 .6291 .1661 .3896 .0062 .0018 .0014 .0008 .0009 -.0002 |
|
F1 .1327 0 .4017 .0068 .0021 .0032 0 .0010 0 |
|
|
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|
| |
|
Tremolite |
|
Cameron M, Gibbs G V |
|
American Mineralogist 58 (1973) 879-888 |
|
The crystal structure and bonding of fluor-tremolite: A comparison with hydroxyl |
|
tremolite |
|
_database_code_amcsd 0000384 |
|
9.787 18.004 5.263 90 104.44 90 C2/m |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si1 .2829 .0834 .2960 .00087 .00026 .00257 -.00006 .00071 .00010 |
|
Si2 .2900 .1707 .8041 .00085 .00037 .00206 -.00005 -.00007 .00011 |
|
Mg1 0 .0885 .5 .00094 .00042 .00309 0 -.00018 0 |
|
Mg2 0 .1760 0 .00197 .00040 .00408 0 .00101 0 |
|
Mg3 0 0 0 .00105 .00024 .00489 0 .00019 0 |
|
Ca4 0 .2771 .5 .00249 .00066 .00680 0 .00262 0 |
|
O1 .1126 .0847 .2179 .00118 .00038 .00501 .00009 .00009 .00001 |
|
O2 .1187 .1702 .7239 .00210 .00049 .00382 -.00001 .00095 -.00018 |
|
F3 .1020 0 .7124 .00122 .00071 .00580 0 .00088 0 |
|
O4 .3644 .2484 .7907 .00167 .00042 .00570 -.00022 .00048 -.00028 |
|
O5 .3471 .1351 .1001 .00194 .00040 .00570 .00012 .00040 .00072 |
|
O6 .3444 .1197 .5857 .00098 .00074 .00420 .00024 .00003 -.00004 |
|
O7 .3408 0 .2922 .00226 .00070 .00884 0 .00234 0 |
|
|
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|
| |
|
Datolite |
|
Foit F F, Phillips M W, Gibbs G V |
|
American Mineralogist 58 (1973) 909-914 |
|
A refinement of the crystal structure of datolite, CaBSiO4(OH) |
|
_database_code_amcsd 0000387 |
|
4.832 7.608 9.636 90 90.40 90 P2_1/c |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca .99176 .10618 .33611 .00332 .00166 .00087 -.00023 .00019 -.00007 |
|
Si .46882 .26626 .08440 .00248 .00102 .00058 .00033 .00009 -.00007 |
|
B .5683 .4107 .3415 .00283 .00148 .00107 -.00008 .00019 .00025 |
|
O1 .2401 .4008 .0376 .00611 .00278 .00156 .00108 -.00013 -.00002 |
|
O2 .6694 .3010 .4575 .00488 .00267 .00107 .00072 .00020 .00038 |
|
O3 .6755 .3346 .2104 .00423 .00284 .00092 .00059 -.00008 -.00050 |
|
O4 .3152 .0876 .1460 .00602 .00137 .00187 .00006 .00111 .00008 |
|
O5 .2588 .4137 .3363 .00387 .00298 .00156 .00087 .00035 .00004 |
|
H .20 .444 .405 .00835 .00337 .00210 .00000 .00003 .00000 |
|
|
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|
| |
|
Danburite |
|
Phillips M W, Gibbs G V, Ribbe P H |
|
American Mineralogist 59 (1974) 79-85 |
|
The crystal structure of danburite: A comparison with anorthite, albite, and |
|
reedmergnerite |
|
_database_code_amcsd 0000395 |
|
8.038 8.752 7.730 90 90 90 Pnam |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca .3854 .0765 .2500 .0018 .0012 .0018 -.0001 .0000 .0000 |
|
B1 .2590 .4192 .4201 .0012 .0009 .0016 .0000 .0000 .0000 |
|
Si2 .0533 .1924 .9442 .0010 .0007 .0011 .0000 .0000 -.0001 |
|
O1 .1930 .0680 .9968 .0023 .0013 .0029 .0004 -.0005 -.0004 |
|
O2 .1263 .3650 .9567 .0021 .0012 .0022 -.0003 -.0007 -.0001 |
|
O3 .3998 .3135 .0781 .0018 .0016 .0019 .0002 .0003 .0002 |
|
O4 .5136 .6636 .2500 .0028 .0023 .0014 .0005 .0000 .0000 |
|
O5 .1838 .4282 .2500 .0018 .0026 .0014 .0003 .0000 .0000 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Hydroxyl-herderite |
|
Lager G A, Gibbs G V |
|
American Mineralogist 59 (1974) 919-925 |
|
A refinement of the crystal structure of herderite, CaBePO4OH |
|
_database_code_amcsd 0000412 |
|
9.789 7.661 4.804 90 90.02 90 P2_1/a |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca .3309 .1116 .9974 0.0010 0.0019 0.0054 -.0000 .0004 -.0007 |
|
P .0815 .2710 .4708 0.0005 0.0009 0.0035 -.0000 .0002 .0003 |
|
Be .3398 .4141 .5370 0.0016 0.0013 0.0051 -.0000 -.0003 .0006 |
|
O1 .0396 .3988 .2466 0.0013 0.0026 0.0070 .0000 -.0003 .0013 |
|
O2 .4585 .2835 .6521 0.0007 0.0025 0.0067 .0003 .0011 .0010 |
|
O3 .1935 .3445 .6669 0.0008 0.0033 0.0054 -.0008 -.0002 -.0005 |
|
O4 .1428 .1059 .3305 0.0017 0.0016 0.0077 .0004 .0018 -.0000 |
|
OH .3332 .4123 .2039 0.0012 0.0031 0.0041 .0003 -.0003 .0002 |
|
|
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|
| |
|
Hydroxylherderite |
|
Lager G A, Gibbs G V |
|
American Mineralogist 59 (1974) 919-925 |
|
A refinement of the crystal structure of herderite, CaBePO4OH |
|
_database_code_amcsd 0000413 |
|
9.789 7.661 4.804 90 90.02 90 P2_1/a |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca .3309 .1116 .9974 0.0010 0.0019 0.0054 -.0000 .0004 -.0007 |
|
P .0815 .2710 .4708 0.0005 0.0009 0.0035 -.0000 .0002 .0003 |
|
Be .3398 .4141 .5370 0.0016 0.0013 0.0051 -.0000 -.0003 .0006 |
|
O1 .0396 .3988 .2466 0.0013 0.0026 0.0070 .0000 -.0003 .0013 |
|
O2 .4585 .2835 .6521 0.0007 0.0025 0.0067 .0003 .0011 .0010 |
|
O3 .1935 .3445 .6669 0.0008 0.0033 0.0054 -.0008 -.0002 -.0005 |
|
O4 .1428 .1059 .3305 0.0017 0.0016 0.0077 .0004 .0018 -.0000 |
|
OH .3332 .4123 .2039 0.0012 0.0031 0.0041 .0003 -.0003 .0002 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Hurlbutite |
|
Lindbloom J T, Gibbs G V, Ribbe P H |
|
American Mineralogist 59 (1974) 1267-1271 |
|
The crystal structure of hurlbutite: A comparison with danburite and anorthite |
|
_database_code_amcsd 0000431 |
|
8.299 8.782 7.798 90 90.5 90 P2_1/a |
|
atom x y z Biso |
|
Ca .3869 .0863 .2440 .66 |
|
P1m .2626 .4177 .4395 .72 |
|
Be1o .2680 .4215 .0707 .75 |
|
P2o .0588 .1976 -.0606 .38 |
|
Be2m .0566 .1949 .5698 .72 |
|
O1o .1928 .0888 .0028 .60 |
|
O1m .1881 .0737 .4965 .59 |
|
O2o .1224 .3634 -.0550 .54 |
|
O2m .1296 .3689 .5630 .78 |
|
O3o .4215 .3096 .0675 .72 |
|
O3m .4034 .3065 .4371 .61 |
|
O4 .4999 .6553 .2388 .73 |
|
O5 .1854 .4199 .2591 .77 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Titanite |
|
Speer J A, Gibbs G V |
|
American Mineralogist 61 (1976) 238-247 |
|
The crystal structure of synthetic titanite, CaTiOSiO4, and the domain textures |
|
of natural titanites |
|
_database_code_amcsd 0000500 |
|
7.069 8.722 6.566 90 113.86 90 P2_1/a |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca .2424 .9184 .7512 .01039 .00129 .00294 .00024 -.00050 .00011 |
|
Ti .5134 .7542 .2495 .00348 .00117 .00179 .00011 .00064 .00010 |
|
Si .7486 .9330 .7490 .00224 .00067 .00105 -.00010 .00047 .00001 |
|
O1 .7499 .8202 .2502 .00413 .00191 .00686 .00038 .00346 .00046 |
|
O2 .9108 .8162 .9347 .00565 .00222 .00271 .00025 .00018 .00007 |
|
O3 .3827 .9608 .1459 .00443 .00276 .00279 .00042 .00107 .00047 |
|
O4 .9122 .3165 .4368 .00572 .00224 .00195 .00055 .00057 .00039 |
|
O5 .3813 .4601 .6468 .00391 .00172 .00323 .00058 .00078 .00066 |
|
|
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|
| |
|
Slawsonite |
|
Griffen D T, Ribbe P H, Gibbs G V |
|
American Mineralogist 62 (1977) 31-35 |
|
The structure of slawsonite, a strontium analog of paracelsian |
|
_database_code_amcsd 0000553 |
|
8.888 9.344 8.326 90 90.33 90 P2_1/a |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Sr .8902 .4122 .2503 .87 .0030 .0020 .0029 .0000 .0000 .0001 |
|
Ca .8902 .4122 .2503 .13 .0030 .0020 .0029 .0000 .0000 .0001 |
|
Si1o .2321 .9249 .9311 .50 .0009 .0010 .0012 .0001 .0000 .0002 |
|
Al1o .2321 .9249 .9311 .50 .0009 .0010 .0012 .0001 .0000 .0002 |
|
Si1m .2405 .9199 .5605 .50 .0006 .0009 .0011 .0000 .0002 .0000 |
|
Al1m .2405 .9199 .5605 .50 .0006 .0009 .0011 .0000 .0002 .0000 |
|
Si2o .0595 .2006 .9440 .50 .0008 .0006 .0010 -.0002 .0000 .0001 |
|
Al2o .0595 .2006 .9440 .50 .0008 .0006 .0010 -.0002 .0000 .0001 |
|
Si2m .0541 .1944 .5706 .50 .0009 .0007 .0010 -.0001 .0001 .0000 |
|
Al2m .0541 .1944 .5706 .50 .0009 .0007 .0010 -.0001 .0001 .0000 |
|
O1o .1910 .0934 .0100 .0021 .0015 .0022 .0007 .0003 .0000 |
|
O1m .1875 .0740 .4937 .0025 .0010 .0028 .0008 .0008 .0005 |
|
O2o .1192 .3658 .9458 .0013 .0007 .0022 -.0002 -.0007 .0003 |
|
O2m .1236 .3699 .5573 .0017 .0012 .0020 -.0001 .0011 -.0002 |
|
O3o .9202 .1919 .0699 .0013 .0016 .0015 -.0002 .0003 -.0002 |
|
O3m .8979 .1923 .4399 .0010 .0016 .0029 .0000 .0001 .0004 |
|
O4 .0092 .1545 .7662 .0042 .0027 .0013 -.0012 .0000 .0000 |
|
O5 .3139 .9252 .7407 .0012 .0025 .0017 -.0006 .0003 .0002 |
|
|
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|
| |
|
Cordierite |
|
Cohen J P, Ross F K, Gibbs G V |
|
American Mineralogist 62 (1977) 67-78 |
|
An X-Ray and neutron diffraction study of hydrous low cordierite |
|
_database_code_amcsd 0000556 |
|
17.079 9.730 9.356 90 90 90 Cccm |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si11 .25 .25 .2507 .559 .00052 .00109 .00148 0.00013 0 0 |
|
Al11 .25 .25 .2507 .441 .00052 .00109 .00148 0.00013 0 0 |
|
Si16 0 .5 .25 .559 .00043 .00202 .00174 0 0 0 |
|
Al16 0 .5 .25 .441 .00043 .00202 .00174 0 0 0 |
|
Si21 .1926 .0780 0 .559 .00033 .00104 .00201 0.00003 0 0 |
|
Al21 .1926 .0780 0 .441 .00033 .00104 .00201 0.00003 0 0 |
|
Si26 .0508 .3081 0 .559 .00039 .00124 .00154 0.00002 0 0 |
|
Al26 .0508 .3081 0 .441 .00039 .00124 .00154 0.00002 0 0 |
|
Si23 -.1352 .2372 0 .559 .00038 .00119 .00168 0.00009 0 0 |
|
Al23 -.1352 .2372 0 .441 .00038 .00119 .00168 0.00009 0 0 |
|
Mg .1626 .5 .25 .955 .00038 .00165 .00212 0 0 0 |
|
Fe .1626 .5 .25 .040 .00038 .00165 .00212 0 0 0 |
|
Mn .1626 .5 .25 .005 .00038 .00165 .00212 0 0 0.00005 |
|
Na 0 0 0 .050 5.0 |
|
K 0 0 0 .020 5.0 |
|
Ca 0 0 0 .020 5.0 |
|
H1 -.0029 -.0412 .2397 .140 5.0 |
|
H2 .0174 .0833 .3050 .140 5.0 |
|
O11 .2473 .1028 .1422 .00073 .00160 .00253 0.00010 -.00032 -.00013 |
|
O16 .0623 .4161 .1512 .00052 .00214 .00231 0.00009 -.00007 -.00075 |
|
O13 -.1733 .3103 .1416 .00065 .00206 .00231 -.00017 0.00027 -.00061 |
|
O21 .1222 .1844 0 .00070 .00242 .00437 0.00061 0 0 |
|
O26 -.0432 .2478 0 .00041 .00336 .00410 -.00026 0 0 |
|
O23 -.1646 .0796 0 .00093 .00133 .00421 -.00032 0 0 |
|
OW .027 0 .25 .280 9.8 |
|
|
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|
| |
|
Rosenhahnite |
|
Wan C, Ghose S, Gibbs G V |
|
American Mineralogist 62 (1977) 503-512 |
|
Rosenhahnite, Ca3Si3O8(OH)2: crystal structure and the stereochemical |
|
configuration of the hydroxylated trisilicate group, [Si3O8(OH)2] |
|
Note: sample is from Mendocino County, California |
|
_database_code_amcsd 0000580 |
|
6.955 9.484 6.812 108.64 94.84 95.89 P-1 |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca1 .27993 .34503 .18405 .00288 .00207 .00433 .00016 .00005 .00053 |
|
Ca2 .09599 .68010 .24285 .00272 .00203 .00388 .00022 .00002 .00021 |
|
Ca3 .84648 .00858 .26704 .00319 .00236 .00350 .00023 -.00055 .00016 |
|
Si1 .30412 .04876 .27718 .00187 .00171 .00282 -.00011 .00009 .00014 |
|
Si2 .62432 .66151 .32901 .00173 .00175 .00261 -.00008 -.00006 .00004 |
|
Si3 .80203 .37614 .27028 .00197 .00185 .00286 .00010 .00000 .00031 |
|
O1 .19280 .08740 .09020 .00493 .00265 .00357 -.00014 -.00119 .00071 |
|
O2 .50030 .96960 .21310 .00323 .00298 .00611 .00066 .00049 -.00107 |
|
O3 .15940 .94800 .36680 .00334 .00226 .00505 -.00045 .00034 .00103 |
|
O4 .39380 .21320 .44710 .00391 .00211 .00414 -.00037 .00056 -.00074 |
|
O5 .76940 .72540 .19690 .00287 .00276 .00401 .00018 .00067 .00127 |
|
O6 .40850 .59310 .20710 .00264 .00227 .00360 -.00052 -.00048 .00015 |
|
O7 .72110 .53300 .41280 .00406 .00224 .00355 .00085 .00014 .00038 |
|
O8 .60820 .29500 .09110 .00323 .00287 .00442 -.00044 -.00104 .00042 |
|
O9 .85600 .27160 .40150 .00474 .00235 .00438 .00072 .00008 .00104 |
|
O10 .97480 .41930 .14750 .00274 .00301 .00428 .00011 .00086 .00116 |
|
H1 .52400 .10100 -.1220 3.0 |
|
H2 .60200 .34200 -.0200 .8 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Dioptase |
|
Ribbe P H, Gibbs G V, Hamil M |
|
American Mineralogist 62 (1977) 807-811 |
|
A refinement of the structure of dioptase, Cu6[Si6O18]*6H2O |
|
Note: sample is from Reneville, Congo |
|
_database_code_amcsd 0000587 |
|
14.566 14.566 7.778 90 90 120 R-3 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Cu .40646 .40251 .06300 .00037 .00059 .00146 -.00005 -.00028 -.00044 |
|
Si .17563 .21741 .04130 .00051 .00045 .00118 .00030 -.00003 .00004 |
|
O1 .07147 .18088 -.0827 .00088 .00129 .00273 .00068 .00007 -.00010 |
|
O2 .28070 .29949 -.0641 .00055 .00087 .00144 .00014 -.00004 -.00026 |
|
O3 .15994 .26776 .21390 .00082 .00134 .00142 .00080 -.00059 -.00084 |
|
OW .14217 .18201 .57850 .00304 .00281 .00469 .00195 .00053 -.00090 |
|
H1 .146 .106 .559 .00152 .00152 .00401 .00076 0 0 |
|
H2 .109 .162 .680 .00208 .00208 .00548 .00104 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Cordierite |
|
Hochella M F, Brown G E, Ross F K, Gibbs G V |
|
American Mineralogist 64 (1979) 337-351 |
|
High-temperature crystal chemistry of hydrous Mg- and Fe-cordierite |
|
White Well, T = 375 C |
|
_database_code_amcsd 0000706 |
|
17.113 9.741 9.358 90 90 90 Cccm |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg .1622 .5 .25 .955 .00075 .00259 .00436 0 0 .00010 |
|
Fe .1622 .5 .25 .045 .00075 .00259 .00436 0 0 .00010 |
|
Al11 .25 .25 .2500 .00093 .00224 .00272 .00022 0 0 |
|
Si16 0 .5 .25 .00060 .00245 .00228 0 0 0 |
|
Si21 .1920 .0783 0 .00060 .00155 .00239 .00011 0 0 |
|
Al26 .0506 .3076 0 .00062 .00220 .00268 .00021 0 0 |
|
Si23 -.1351 .2369 0 .00057 .00176 .00247 -.00014 0 0 |
|
O11 .2470 .1036 .1407 .00137 .00277 .00308 .00024 -.00040 -.00068 |
|
O16 .0620 .4166 .1512 .00090 .00376 .00331 .00024 -.00016 -.00150 |
|
O13 -.1736 .3090 .1418 .00111 .00342 .00285 -.00026 .00036 -.00090 |
|
O21 .1220 .1846 0 .00135 .00368 .00718 .00133 0 0 |
|
O26 -.0434 .2478 0 .00069 .00594 .00711 -.00031 0 0 |
|
O23 -.1641 .0793 0 .00163 .00189 .00779 -.00076 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Cordierite |
|
Hochella M F, Brown G E, Ross F K, Gibbs G V |
|
American Mineralogist 64 (1979) 337-351 |
|
High-temperature crystal chemistry of hydrous Mg- and Fe-cordierite |
|
White Well, T = 775 C |
|
_database_code_amcsd 0000707 |
|
17.149 9.759 9.352 90 90 90 Cccm |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg .1626 .5 .25 .955 .00109 .00385 .00655 0 0 .00030 |
|
Fe .1626 .5 .25 .045 .00109 .00385 .00655 0 0 .00030 |
|
Al11 .25 .25 .25 .00125 .00363 .00429 .00035 0 0 |
|
Si16 0 .5 .25 .00088 .00352 .00342 0 0 0 |
|
Si21 .1917 .0785 0 .00087 .00240 .00373 .00013 0 0 |
|
Al26 .0500 .3070 0 .00091 .00335 .00382 .00027 0 0 |
|
Si23 -.1347 .2363 0 .00086 .00273 .00340 -.00040 0 0 |
|
O11 .2468 .1042 .1398 .00217 .00414 .00450 .00016 -.00122 -.00095 |
|
O16 .0619 .4159 .1510 .00122 .00550 .00545 .00023 -.00073 -.00234 |
|
O13 -.1734 .3082 .1422 .00179 .00501 .00549 -.00055 .00095 -.00140 |
|
O21 .1216 .1843 0 .00165 .00615 .01206 .00217 0 0 |
|
O26 -.0438 .2484 0 .00122 .00883 .00875 -.00014 0 0 |
|
O23 -.1630 .0778 0 .00243 .00298 .00850 -.00155 0 0 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Cordierite |
|
Hochella M F, Brown G E, Ross F K, Gibbs G V |
|
American Mineralogist 64 (1979) 337-351 |
|
High-temperature crystal chemistry of hydrous Mg- and Fe-cordierite |
|
White Well, T = 24 C afer heating. |
|
_database_code_amcsd 0000708 |
|
17.119 9.746 9.361 90 90 90 Cccm |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg .1624 .5 .25 .955 .00044 .00122 .00225 0 0 0 |
|
Fe .1624 .5 .25 .045 .00044 .00122 .00225 0 0 0 |
|
Al11 .25 .25 .2502 .00051 .00106 .00174 .00015 0 0 |
|
Si16 0 .5 .25 .00033 .00170 .00135 0 0 0 |
|
Si21 .1924 .0778 0 .00032 .00091 .00167 .00001 0 0 |
|
Al26 .0508 .3079 0 .00032 .00124 .00153 .00005 0 0 |
|
Si23 -.1352 .2374 0 .00023 .00133 .00141 -.00013 0 0 |
|
O11 .2473 .1034 .1409 .00066 .00282 .00153 .00003 -.00031 -.00011 |
|
O16 .0623 .4166 .1513 .00057 .00215 .00198 -.00003 -.00010 -.00072 |
|
O13 -.1733 .3102 .1414 .00060 .00174 .00209 -.00020 .00021 -.00039 |
|
O21 .1222 .1844 0 .00073 .00178 .00401 .00061 0 0 |
|
O26 -.0432 .2487 0 .00058 .00261 .00360 -.00033 0 0 |
|
O23 -.1646 .0803 0 .00088 .00140 .00412 -.00002 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Sekaninaite |
|
Hochella M F, Brown G E, Ross F K, Gibbs G V |
|
American Mineralogist 64 (1979) 337-351 |
|
High-temperature crystal chemistry of hydrous Mg- and Fe-cordierite |
|
Dolni Bory, T = 24 C |
|
_database_code_amcsd 0000709 |
|
17.230 9.835 9.314 90 90 90 Cccm |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg .1632 .5 .25 .17 .00047 .00119 .00162 0 0 .00012 |
|
Fe .1632 .5 .25 .83 .00047 .00119 .00162 0 0 .00012 |
|
Al11 .25 .25 .2502 .00041 .00104 .00064 .00014 0 0 |
|
Si16 0 .5 .25 .00031 .00122 .00044 0 0 0 |
|
Si21 .1901 .0794 0 .00037 .00038 .00064 .00012 0 0 |
|
Al26 .0501 .3076 0 .00033 .00064 .00069 .00013 0 0 |
|
Si23 -.1347 .2343 0 .00034 .00043 .00073 -.00022 0 0 |
|
O11 .2442 .1052 .1415 .00069 .00129 .00093 -.00015 -.00044 -.00034 |
|
O16 .0611 .4144 .1522 .00070 .00207 .00134 .00030 .00023 -.00058 |
|
O13 -.1729 .3053 .1428 .00080 .00186 .00094 -.00021 .00003 -.00084 |
|
O21 .1188 .1822 0 .00072 .00176 .00404 .00066 0 0 |
|
O26 -.0435 .2449 0 .00040 .00363 .00494 -.00016 0 0 |
|
O23 -.1615 .0778 0 .00090 .00101 .00382 .00007 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Sekaninaite |
|
Hochella M F, Brown G E, Ross F K, Gibbs G V |
|
American Mineralogist 64 (1979) 337-351 |
|
High-temperature crystal chemistry of hydrous Mg- and Fe-cordierite |
|
Dolni Bory, T = 375 C |
|
_database_code_amcsd 0000710 |
|
17.258 9.847 9.328 90 90 90 Cccm |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg .1632 .5 .25 .17 .00080 .00256 .00402 0 0 .00010 |
|
Fe .1632 .5 .25 .83 .00080 .00256 .00402 0 0 .00010 |
|
Al11 .25 .25 .2501 .00094 .00208 .00104 .00038 0 0 |
|
Si16 0 .5 .25 .00017 .00219 .00144 0 0 0 |
|
Si21 .1894 .0795 0 .00065 .00144 .00117 .00004 0 0 |
|
Al26 .0499 .3077 0 .00043 .00162 .00208 .00039 0 0 |
|
Si23 -.1350 .2344 0 .00059 .00151 .00140 -.00012 0 0 |
|
O11 .2438 .1049 .1412 .00101 .00269 .00269 .00018 -.00080 -.00040 |
|
O16 .0609 .4151 .1509 .00095 .00324 .00285 .00023 -.00018 -.00131 |
|
O13 -.1729 .3049 .1427 .00065 .00454 .00254 -.00045 .00046 -.00025 |
|
O21 .1200 .1833 0 .00137 .00270 .00702 .00109 0 0 |
|
O26 -.0434 .2462 0 .00056 .00579 .00607 -.00107 0 0 |
|
O23 -.1607 .0766 0 .00190 .00115 .00621 -.00069 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Paracelsian |
|
Chiari G, Gazzoni G, Craig J R, Gibbs G V, Louisnathan S J |
|
American Mineralogist 70 (1985) 969-974 |
|
Two independent refinements of the structure of paracelsian, BaAl2Si2O8 |
|
Locality: Benallt Mine, Carnarvonshire, U.K. |
|
Sample: CG refinement |
|
_database_code_amcsd 0000997 |
|
9.072 9.588 8.577 90 90.21 90 P2_1/a |
|
atom x y z Uiso |
|
Ba .89778 .41169 .25051 .008 |
|
Al1 .06389 .19453 .57128 .005 |
|
Si1 .06737 .19879 .93951 .005 |
|
Al2 .22539 .92092 .93134 .005 |
|
Si2 .23099 .91692 .56341 .006 |
|
O1o .1953 .0886 .9985 .010 |
|
O1m .1935 .0737 .5044 .010 |
|
O2o .1285 .3604 .9569 .008 |
|
O2m .1313 .3632 .5450 .008 |
|
O3o .9273 .1850 .0575 .010 |
|
O3m .9117 .1852 .4494 .010 |
|
O4 .0192 .1666 .7632 .013 |
|
O5 .2936 .9107 .7422 .011 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Paracelsian |
|
Chiari G, Gazzoni G, Craig J R, Gibbs G V, Louisnathan S J |
|
American Mineralogist 70 (1985) 969-974 |
|
Two independent refinements of the structure of paracelsian, BaAl2Si2O8 |
|
Locality: Benallt Mine, Carnarvonshire, U.K. |
|
Sample: CLG refinement |
|
_database_code_amcsd 0000998 |
|
9.065 9.568 8.578 90 90.01 90 P2_1/a |
|
atom x y z Uiso |
|
Ba .89785 .41174 .25107 .008 |
|
Al1 .0642 .1939 .5726 .005 |
|
Si1 .0688 .1994 .9411 .004 |
|
Al2 .2242 .9214 .9302 .005 |
|
Si2 .2307 .9167 .5625 .005 |
|
O1o .1948 .0898 .9991 .008 |
|
O1m .1925 .0725 .5038 .011 |
|
O2o .1272 .3605 .9556 .010 |
|
O2m .1315 .3642 .5445 .008 |
|
O3o .9298 .1848 .0595 .008 |
|
O3m .9091 .1844 .4495 .005 |
|
O4 .0188 .1657 .7642 .012 |
|
O5 .2916 .9108 .7390 .009 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Phenakite |
|
Downs J W, Gibbs G V |
|
American Mineralogist 72 (1987) 769-777 |
|
An exploratory examination of the electron density and electrostatic potential |
|
of phenakite |
|
_database_code_amcsd 0001110 |
|
12.472 12.472 8.251 90 90 120 R-3 |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Si .19562 .98402 .74990 .0035 .0030 .00300 .00141 .00005 .00014 |
|
Be1 .1943 .9841 .4156 .0052 .0055 .0048 .0026 -.0005 .0003 |
|
Be2 .1941 .9822 .0846 .0045 .0056 .0053 .0023 -.0001 -.0000 |
|
O1 .20975 .12125 .7503 .0075 .0042 .0036 .0037 .0000 -.0003 |
|
O2 .33382 .00040 .74991 .0027 .0044 .0059 .0017 -.0002 -.0003 |
|
O3 .12223 .91217 .91497 .0043 .0047 .0035 .0014 .0003 .0001 |
|
O4 .12228 .91342 .58495 .0040 .0047 .0035 .0010 -.0002 -.0003 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Cordierite |
|
Meagher E P, Gibbs G V |
|
The Canadian Mineralogist 15 (1977) 43-49 |
|
The polymorphism of cordierite: II. The crystal structure of indialite |
|
_database_code_amcsd 0005136 |
|
9.800 9.800 9.345 90 90 120 P6/mcc |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
SiT1 .5 .5 .25 .28 .00212 .00213 .00426 .00083 0 0 |
|
AlT1 .5 .5 .25 .72 .00212 .00213 .00426 .00083 0 0 |
|
SiT2 .3727 .2668 0 .70 .00346 .00363 .00440 .00204 0 0 |
|
AlT2 .3727 .2668 0 .30 .00346 .00363 .00440 .00204 0 0 |
|
MgM 1/3 2/3 .25 .68 .00478 .00478 .00771 .00239 0 0 |
|
FeM 1/3 2/3 .25 .32 .00478 .00478 .00771 .00239 0 0 |
|
O1 .4851 .3494 .1445 .00298 .00286 .00632 .00099 -.00079 .00005 |
|
O2 .2305 .3093 0 .00793 .00821 .00814 .00649 0 0 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Stishovite |
|
Spackman M A, Hill R J, Gibbs G V |
| |
Physics and Chemistry of Minerals 14 (1987) 139-150 |
|
Exploration of structure and bonding in stishovite with Fourier and |
|
Pseudoaton Refinement methods using single crystal and powder |
|
X-ray diffraction data |
|
Sample: IAM |
|
_database_code_amcsd 0007434 |
|
4.1773 4.1773 2.6655 90 90 90 P4_2/mnm |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Si 0 0 0 .00241 .00241 .00184 .00018 0 0 |
|
O .30615 .30615 0 .00313 .00313 .00234 -.00100 0 0 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Stishovite |
|
Spackman M A, Hill R J, Gibbs G V |
| |
Physics and Chemistry of Minerals 14 (1987) 139-150 |
|
Exploration of structure and bonding in stishovite with Fourier and |
|
Pseudoaton Refinement methods using single crystal and powder |
|
X-ray diffraction data |
|
Sample: ION |
|
_database_code_amcsd 0007435 |
|
4.1773 4.1773 2.6655 90 90 90 P4_2/mnm |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Si 0 0 0 .00242 .00242 .00185 .00018 0 0 |
|
O .30615 .30615 0 .00316 .00316 .00237 -.00100 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Stishovite |
|
Spackman M A, Hill R J, Gibbs G V |
| |
Physics and Chemistry of Minerals 14 (1987) 139-150 |
|
Exploration of structure and bonding in stishovite with Fourier and |
|
Pseudoaton Refinement methods using single crystal and powder |
|
X-ray diffraction data |
|
Sample: IAM+ |
|
_database_code_amcsd 0007436 |
|
4.1773 4.1773 2.6655 90 90 90 P4_2/mnm |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Si 0 0 0 .00236 .00236 .00178 .00016 0 0 |
|
O .30614 .30614 0 .00308 .00308 .00231 -.00084 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Stishovite |
|
Spackman M A, Hill R J, Gibbs G V |
| |
Physics and Chemistry of Minerals 14 (1987) 139-150 |
|
Exploration of structure and bonding in stishovite with Fourier and |
|
Pseudoaton Refinement methods using single crystal and powder |
|
X-ray diffraction data |
|
Sample: ION+ |
|
_database_code_amcsd 0007437 |
|
4.1773 4.1773 2.6655 90 90 90 P4_2/mnm |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Si 0 0 0 .00236 .00236 .00179 .00016 0 0 |
|
O .30614 .30614 0 .00311 .00311 .00233 -.00085 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
SiO2 |
| |
Boisen M B, Gibbs G V, Bukowinski M S T |
| |
Physics and Chemistry of Minerals 21 (1994) 269-284 |
|
Framework silica structures generated using simulated annealing |
|
with a potential energy function based on an H6Si2O7 molecule |
|
Sample: 1 |
|
_database_code_amcsd 0007866 |
|
8.6557 8.6557 4.7702 90 90 90 I-4 |
|
atom x y z |
|
Si .17244 .17581 .02405 |
|
O1 .28204 .19187 .29810 |
|
O2 .69652 .50674 .38447 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
SiO2 |
| |
Boisen M B, Gibbs G V, Bukowinski M S T |
| |
Physics and Chemistry of Minerals 21 (1994) 269-284 |
|
Framework silica structures generated using simulated annealing |
|
with a potential energy function based on an H6Si2O7 molecule |
|
Sample: 2 |
|
_database_code_amcsd 0007867 |
|
4.7481 4.7481 7.4880 90 90 90 I-42d |
|
atom x y z |
|
Si .5 .5 .5 |
|
O .25 .62338 .375 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
SiO2 |
| |
Boisen M B, Gibbs G V, Bukowinski M S T |
| |
Physics and Chemistry of Minerals 21 (1994) 269-284 |
|
Framework silica structures generated using simulated annealing |
|
with a potential energy function based on an H6Si2O7 molecule |
|
Sample: 3 |
|
_database_code_amcsd 0007868 |
|
5.0482 6.6568 4.9371 90 90 90 Pna2_1 |
|
atom x y z |
|
Si .05215 .625 0 |
|
O1 .02858 .56850 .31851 |
|
O2 .14569 .19001 .41350 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
SiO2 |
| |
Boisen M B, Gibbs G V, Bukowinski M S T |
| |
Physics and Chemistry of Minerals 21 (1994) 269-284 |
|
Framework silica structures generated using simulated annealing |
|
with a potential energy function based on an H6Si2O7 molecule |
|
Sample: 4 |
|
_database_code_amcsd 0007869 |
|
4.9329 4.9329 6.4645 90 90 90 P4_12_12 |
|
atom x y z |
|
Si .68229 .68229 .5 |
|
O .36457 .73165 .44807 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
SiO2 |
| |
Boisen M B, Gibbs G V, Bukowinski M S T |
| |
Physics and Chemistry of Minerals 21 (1994) 269-284 |
|
Framework silica structures generated using simulated annealing |
|
with a potential energy function based on an H6Si2O7 molecule |
|
Sample: 5 |
|
_database_code_amcsd 0007870 |
|
4.9329 4.9329 6.4645 90 90 90 P4_32_12 |
|
atom x y z |
|
Si .81770 .81771 .5 |
|
O .26834 .36457 .80193 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
SiO2 |
| |
Boisen M B, Gibbs G V, Bukowinski M S T |
| |
Physics and Chemistry of Minerals 21 (1994) 269-284 |
|
Framework silica structures generated using simulated annealing |
|
with a potential energy function based on an H6Si2O7 molecule |
|
Sample: 6 |
|
_database_code_amcsd 0007871 |
|
10.2170 7.9579 4.9565 90 90 90 Ima2 |
|
atom x y z |
|
Si .10183 .35660 .5 |
|
O1 .57933 .69059 .18477 |
|
O2 .75 .92453 .04157 |
|
O3 0 .5 .59431 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
SiO2 |
| |
Boisen M B, Gibbs G V, Bukowinski M S T |
| |
Physics and Chemistry of Minerals 21 (1994) 269-284 |
|
Framework silica structures generated using simulated annealing |
|
with a potential energy function based on an H6Si2O7 molecule |
|
Sample: 7 |
|
_database_code_amcsd 0007872 |
|
7.4953 8.6203 4.7305 90 90 90 C222_1 |
|
atom x y z |
|
Si .19691 .15247 .35535 |
|
O1 .31542 .20927 .08746 |
|
O2 0 .10526 .25 |
|
O3 .71315 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
SiO2 |
| |
Boisen M B, Gibbs G V, Bukowinski M S T |
| |
Physics and Chemistry of Minerals 21 (1994) 269-284 |
|
Framework silica structures generated using simulated annealing |
|
with a potential energy function based on an H6Si2O7 molecule |
|
Sample: 8 |
|
_database_code_amcsd 0007873 |
|
8.8664 4.7482 8.7918 90 115.4133 90 C2/c |
|
atom x y z |
|
Si .81229 .12825 .18687 |
|
O1 .25 .25 .5 |
|
O2 .18810 .62173 .68770 |
|
O3 0 .00488 .25 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
SiO2 |
| |
Boisen M B, Gibbs G V, Bukowinski M S T |
| |
Physics and Chemistry of Minerals 21 (1994) 269-284 |
|
Framework silica structures generated using simulated annealing |
|
with a potential energy function based on an H6Si2O7 molecule |
|
Sample: 9 |
|
_database_code_amcsd 0007874 |
|
11.1032 7.8989 4.9771 90 112.2654 90 C2/c |
|
atom x y z |
|
Si .64566 .60868 .83039 |
|
O1 0 .81716 .25 |
|
O2 .83439 .94282 .46534 |
|
O3 .25001 .75 .5 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
SiO2 |
| |
Boisen M B, Gibbs G V, Bukowinski M S T |
| |
Physics and Chemistry of Minerals 21 (1994) 269-284 |
|
Framework silica structures generated using simulated annealing |
|
with a potential energy function based on an H6Si2O7 molecule |
|
Sample: 10 |
|
_database_code_amcsd 0007875 |
|
4.8452 6.9852 7.0237 113.811 77.951 76.701 P1 |
|
atom x y z |
|
Si1 .56694 .53023 .14443 |
|
Si2 .18157 .63553 .56963 |
|
Si3 .17781 .28153 .16121 |
|
Si4 .55261 .77228 .87133 |
|
O1 .68108 .64967 .00381 |
|
O2 .17776 .38859 .41568 |
|
O3 .38732 .37207 .02957 |
|
O4 .30189 .01295 .04855 |
|
O5 .39291 .62250 .71914 |
|
O6 .83357 .79966 .72185 |
|
O7 .33606 .71179 .39507 |
|
O8 .84169 .36805 .16267 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
SiO2 |
| |
Boisen M B, Gibbs G V, Bukowinski M S T |
| |
Physics and Chemistry of Minerals 21 (1994) 269-284 |
|
Framework silica structures generated using simulated annealing |
|
with a potential energy function based on an H6Si2O7 molecule |
|
Sample: 11 |
|
_database_code_amcsd 0007876 |
|
6.9979 8.2122 6.5106 90 114.9303 90 C2 |
|
atom x y z |
|
Si1 .20423 0 .21347 |
|
Si2 .39511 .81983 .64098 |
|
O1 .5 .71754 .5 |
|
O2 0 .93053 0 |
|
O3 .79134 .92676 .55053 |
|
O4 .41950 .94158 .19267 |
|
O5 .80752 .19767 .77866 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
SiO2 |
| |
Boisen M B, Gibbs G V, Bukowinski M S T |
| |
Physics and Chemistry of Minerals 21 (1994) 269-284 |
|
Framework silica structures generated using simulated annealing |
|
with a potential energy function based on an H6Si2O7 molecule |
|
Sample: 12 |
|
_database_code_amcsd 0007877 |
|
6.8513 7.3761 6.7085 90 101.9184 90 C2 |
|
atom x y z |
|
Si1 .01054 0 .23495 |
|
Si2 .31067 .87196 .57810 |
|
O1 0 .45864 .5 |
|
O2 0 .94815 0 |
|
O3 .12803 .18858 .29236 |
|
O4 .13432 .84126 .37777 |
|
O5 .21492 .01077 .72051 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
SiO2 |
| |
Boisen M B, Gibbs G V, Bukowinski M S T |
| |
Physics and Chemistry of Minerals 21 (1994) 269-284 |
|
Framework silica structures generated using simulated annealing |
|
with a potential energy function based on an H6Si2O7 molecule |
|
Sample: 13 |
|
_database_code_amcsd 0007878 |
|
6.6211 7.9963 5.4115 90 100.2277 90 C2 |
|
atom x y z |
|
Si1 .19117 .5 .28369 |
|
Si2 .24400 .12610 .20584 |
|
O1 .31674 .51016 .57183 |
|
O2 .13270 .30628 .22617 |
|
O3 .32872 .55266 .07655 |
|
O4 .00574 .62869 .74487 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
SiO2 |
| |
Boisen M B, Gibbs G V, Bukowinski M S T |
| |
Physics and Chemistry of Minerals 21 (1994) 269-284 |
|
Framework silica structures generated using simulated annealing |
|
with a potential energy function based on an H6Si2O7 molecule |
|
Sample: 14 |
|
_database_code_amcsd 0007879 |
|
5.8657 5.1519 5.3377 92.6936 90.7338 90.0688 P1 |
|
atom x y z |
|
Si1 .09993 .21417 .23644 |
|
Si2 .84312 .85110 .49421 |
|
Si3 .10030 .47770 .74039 |
|
Si4 .53953 .35064 .49265 |
|
O1 .00245 .33899 .98339 |
|
O2 .68637 .59987 .40748 |
|
O3 .99205 .35273 .48362 |
|
O4 .37609 .24120 .26115 |
|
O5 .37645 .45195 .72274 |
|
O6 .00933 .77384 .72822 |
|
O7 .00859 .91962 .26120 |
|
O8 .69721 .10951 .57922 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
SiO2 |
| |
Boisen M B, Gibbs G V, Bukowinski M S T |
| |
Physics and Chemistry of Minerals 21 (1994) 269-284 |
|
Framework silica structures generated using simulated annealing |
|
with a potential energy function based on an H6Si2O7 molecule |
|
Sample: 15 |
|
_database_code_amcsd 0007880 |
|
5.0980 5.2954 6.9599 110.9196 107.5582 83.9309 P1 |
|
atom x y z |
|
Si1 .13461 .29869 .23439 |
|
Si2 .61791 .28429 .59542 |
|
Si3 .55239 .36908 .04434 |
|
Si4 .82673 .72167 .45675 |
|
O1 .10729 .61244 .38526 |
|
O2 .84186 .04196 .59954 |
|
O3 .26716 .26269 .04211 |
|
O4 .59523 .66732 .22804 |
|
O5 .81718 .18433 .12257 |
|
O6 .34158 .15975 .39651 |
|
O7 .75255 .53776 .57710 |
|
O8 .53106 .39156 .81529 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
SiO2 |
| |
Boisen M B, Gibbs G V, Bukowinski M S T |
| |
Physics and Chemistry of Minerals 21 (1994) 269-284 |
|
Framework silica structures generated using simulated annealing |
|
with a potential energy function based on an H6Si2O7 molecule |
|
Sample: 16 |
|
_database_code_amcsd 0007881 |
|
6.6395 8.0488 5.4184 90 99.9967 90 Cc |
|
atom x y z |
|
Si1 0 .03951 .5 |
|
Si2 .04928 .41410 .41569 |
|
O1 .29789 .58048 .97139 |
|
O2 .12542 .01394 .78199 |
|
O3 .47304 .96257 .11972 |
|
O4 .44951 .73454 .46074 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
SiO2 |
| |
Boisen M B, Gibbs G V, Bukowinski M S T |
| |
Physics and Chemistry of Minerals 21 (1994) 269-284 |
|
Framework silica structures generated using simulated annealing |
|
with a potential energy function based on an H6Si2O7 molecule |
|
Sample: 17 |
|
_database_code_amcsd 0007882 |
|
5.5569 5.2463 5.9716 88.5667 114.2259 94.0951 P1 |
|
atom x y z |
|
Si1 .13331 .18553 .66792 |
|
Si2 .67711 .07354 .19415 |
|
Si3 .29764 .69248 .98863 |
|
Si4 .18671 .26282 .20830 |
|
O1 .17799 .96268 .87359 |
|
O2 .61266 .76700 .14156 |
|
O3 .22608 .47365 .78015 |
|
O4 .87320 .17109 .06243 |
|
O5 .82147 .15236 .48423 |
|
O6 .38202 .18349 .08008 |
|
O7 .19661 .57335 .19208 |
|
O8 .28772 .15463 .49050 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
SiO2 |
| |
Boisen M B, Gibbs G V, Bukowinski M S T |
| |
Physics and Chemistry of Minerals 21 (1994) 269-284 |
|
Framework silica structures generated using simulated annealing |
|
with a potential energy function based on an H6Si2O7 molecule |
|
Sample: 18 |
|
_database_code_amcsd 0007883 |
|
4.1154 4.4201 15.5724 90 90 90 I2_12_12_1 |
|
atom x y z |
|
Si1 0 .75 .81134 |
|
Si2 0 .75 .06175 |
|
O1 .23818 .56935 .12709 |
|
O2 .32240 0 .25 |
|
O3 .25 .05307 .5 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
SiO2 |
| |
Boisen M B, Gibbs G V, Bukowinski M S T |
| |
Physics and Chemistry of Minerals 21 (1994) 269-284 |
|
Framework silica structures generated using simulated annealing |
|
with a potential energy function based on an H6Si2O7 molecule |
|
Sample: 19 |
|
_database_code_amcsd 0007884 |
|
4.7082 5.5282 5.0064 90 107.8346 90 Pm |
|
atom x y z |
|
Si1 0 .5 0 |
|
Si2 .53662 .5 .53762 |
|
Si3 .95079 0 .21653 |
|
Si4 .54481 0 .55830 |
|
O1 .30313 0 .25680 |
|
O2 .46696 .74682 .68687 |
|
O3 .90747 .5 .65132 |
|
O4 .82996 .25443 .05792 |
|
O5 .87559 0 .51469 |
|
O6 .35985 .5 .19218 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
SiO2 |
| |
Boisen M B, Gibbs G V, Bukowinski M S T |
| |
Physics and Chemistry of Minerals 21 (1994) 269-284 |
|
Framework silica structures generated using simulated annealing |
|
with a potential energy function based on an H6Si2O7 molecule |
|
Sample: 20 |
|
_database_code_amcsd 0007885 |
|
5.4515 5.3227 5.8091 77.9812 82.2353 54.5766 P1 |
|
atom x y z |
|
Si1 .63119 .15529 .92211 |
|
Si2 .74028 .53694 .09612 |
|
Si3 .07709 .98438 .51099 |
|
Si4 .67431 .80691 .61642 |
|
O1 .62734 .88862 .11558 |
|
O2 .93048 .81599 .44260 |
|
O3 .95278 .06157 .78337 |
|
O4 .44530 .75325 .51403 |
|
O5 .97640 .28860 .30715 |
|
O6 .46678 .14977 .71234 |
|
O7 .87702 .52473 .83219 |
|
O8 .49365 .46743 .04826 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
SiO2 |
| |
Boisen M B, Gibbs G V, Bukowinski M S T |
| |
Physics and Chemistry of Minerals 21 (1994) 269-284 |
|
Framework silica structures generated using simulated annealing |
|
with a potential energy function based on an H6Si2O7 molecule |
|
Sample: 21 |
|
_database_code_amcsd 0007886 |
|
4.7209 4.5622 6.0394 90.9053 93.3589 105.9589 P1 |
|
atom x y z |
|
Si1 .92440 .88732 .09823 |
|
Si2 .04628 .67669 .54485 |
|
Si3 .28983 .49012 .16406 |
|
Si4 .56482 .15851 .81421 |
|
O1 .83179 .74573 .33781 |
|
O2 .29799 .54261 .43287 |
|
O3 .24088 .00747 .67014 |
|
O4 .99265 .23923 .13734 |
|
O5 .69292 .86751 .88460 |
|
O6 .51991 .33202 .04662 |
|
O7 .21255 .77809 .04640 |
|
O8 .82618 .40998 .68894 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
SiO2 |
| |
Boisen M B, Gibbs G V, Bukowinski M S T |
| |
Physics and Chemistry of Minerals 21 (1994) 269-284 |
|
Framework silica structures generated using simulated annealing |
|
with a potential energy function based on an H6Si2O7 molecule |
|
Sample: 22 |
|
_database_code_amcsd 0007887 |
|
4.2166 4.0206 7.6423 90 119.6668 90 Pc |
|
atom x y z |
|
Si1 0 .49891 0 |
|
Si2 .30231 .10448 .37836 |
|
O1 .34155 .26088 .58341 |
|
O2 .68329 .20774 .38310 |
|
O3 .13105 .27048 .86496 |
|
O4 .98917 .30762 .18536 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
SiO2 |
| |
Boisen M B, Gibbs G V, Bukowinski M S T |
| |
Physics and Chemistry of Minerals 21 (1994) 269-284 |
|
Framework silica structures generated using simulated annealing |
|
with a potential energy function based on an H6Si2O7 molecule |
|
Sample: 23 |
|
_database_code_amcsd 0007888 |
|
4.1605 4.1294 7.4211 90 101.3752 90 P2 |
|
atom x y z |
|
Si1 .18244 0 .69651 |
|
Si2 .38098 .58564 .17797 |
|
O1 .02399 .75200 .18927 |
|
O2 .5 .73859 0 |
|
O3 .38562 .71473 .64074 |
|
O4 0 .15907 .5 |
|
O5 .48963 .20196 .18802 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
SiO2 |
| |
Boisen M B, Gibbs G V, Bukowinski M S T |
| |
Physics and Chemistry of Minerals 21 (1994) 269-284 |
|
Framework silica structures generated using simulated annealing |
|
with a potential energy function based on an H6Si2O7 molecule |
|
Sample: 24 |
|
_database_code_amcsd 0007889 |
|
4.6409 5.2953 6.7956 111.5060 93.9553 90.7337 P1 |
|
atom x y z |
|
Si1 .38321 .12156 .91206 |
|
Si2 .98484 .05842 .20981 |
|
Si3 .55103 .07841 .51208 |
|
Si4 .85250 .45631 .90853 |
|
O1 .25629 .11061 .38392 |
|
O2 .23864 .95996 .04677 |
|
O3 .46346 .92752 .67308 |
|
O4 .80431 .93313 .35555 |
|
O5 .17541 .35115 .88674 |
|
O6 .84740 .77974 .03350 |
|
O7 .67863 .29388 .02995 |
|
O8 .68733 .37481 .67126 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Protoferro-anthophyllite |
| |
Sueno S, Matsuura S, Gibbs G V, Boisen M B |
| |
Physics and Chemistry of Minerals 25 (1998) 366-377 |
|
A crystal chemical study of protoanthophyllite: |
|
orthoamphiboles with the protoamphibole structure |
|
Sample: PFA Hiruka Village |
|
_database_code_amcsd 0008147 |
|
9.388 18.387 5.347 90 90 90 Pnmn |
|
atom x y z occ Biso |
|
FeM1 0 .08826 1/2 .55 |
|
FeM2 0 .17998 0 .95 .45 |
|
MgM2 0 .17998 0 .05 .45 |
|
FeM3 0 0 0 .54 |
|
FeM4 0 .25880 1/2 .80 .75 |
|
MnM4 0 .25880 1/2 .20 .75 |
|
Si1 .2850 .0835 .1635 .45 |
|
Si2 .2972 .1667 .6611 .49 |
|
O1 .1127 .0881 .1621 .65 |
|
O2 .1254 .1741 .6646 .69 |
|
OH3 .1139 0 .6613 .74 |
|
O4 .1163 .2583 .1912 .85 |
|
O5 .3472 .1247 .4083 .89 |
|
O6 .3478 .1211 .9123 1.07 |
|
O7 .3379 0 .1722 1.00 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Protomangano-ferro-anthophyllite |
| |
Sueno S, Matsuura S, Gibbs G V, Boisen M B |
| |
Physics and Chemistry of Minerals 25 (1998) 366-377 |
|
A crystal chemical study of protoanthophyllite: |
|
orthoamphiboles with the protoamphibole structure |
|
Sample: PMFA Yokene Mine |
|
_database_code_amcsd 0008148 |
|
9.425 18.303 5.345 90 90 90 Pnmn |
|
atom x y z occ Biso |
|
FeM1 0 .08795 1/2 .88 .60 |
|
MgM1 0 .08795 1/2 .12 .60 |
|
FeM2 0 .17954 0 .752 .58 |
|
MgM2 0 .17954 0 .248 .58 |
|
FeM3 0 0 0 .835 .57 |
|
MgM3 0 0 0 .165 .57 |
|
FeM4 0 .26096 1/2 .3 .80 |
|
MnM4 0 .26096 1/2 .7 .80 |
|
Si1 .2841 .0838 .1646 .37 |
|
Si2 .2952 .1678 .6617 .45 |
|
O1 .1127 .0879 .1622 .60 |
|
O2 .1235 .1743 .6649 .67 |
|
OH3 .1140 0 .6599 .68 |
|
O4 .1201 .2566 .1847 .72 |
|
O5 .3445 .1234 .4131 .80 |
|
O6 .3473 .1244 .9180 .88 |
|
O7 .3378 0 .1622 .95 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Coesite |
|
Angel R J, Shaw C S J, Gibbs G V |
| |
Physics and Chemistry of Minerals 30 (2003) 167-176 |
|
Compression mechanisms of coesite |
|
Sample: X1air, in air, P = 0.0001 GPa |
|
_database_code_amcsd 0008746 |
|
7.1366 12.3723 7.1749 90 120.330 90 C2/c |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si1 .14023 .10836 .07236 .531 .00373 .00069 .00380 -.00024 .00182 -.00013 |
|
Si2 .50676 .15804 .54067 .548 .00418 .00080 .00357 -.00009 .00210 -.00003 |
|
O1 0 0 0 .840 .0058 .00090 .0069 -.00108 .0031 -.00067 |
|
O2 .5 .11637 .75 .784 .0067 .00143 .0039 0 .0034 0 |
|
O3 .2663 .12316 .9402 .868 .0056 .00157 .0066 -.00057 .0042 -.00010 |
|
O4 .3110 .10382 .3280 .923 .0066 .00152 .0036 -.00068 .0013 -.00045 |
|
O5 .0173 .21194 .4789 .840 .0058 .00074 .0076 -.00004 .0033 .00015 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Coesite |
|
Angel R J, Shaw C S J, Gibbs G V |
| |
Physics and Chemistry of Minerals 30 (2003) 167-176 |
|
Compression mechanisms of coesite |
|
Sample: X1P0, in cell, P = 0.0001 GPa |
|
_database_code_amcsd 0008747 |
|
7.1366 12.3723 7.1749 90 120.330 90 C2/c |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si1 .14051 .10831 .07236 .40 .00290 .00056 .0030 -.00038 .00171 -.00025 |
|
Si2 .50679 .15828 .54093 .443 .00332 .00095 .0021 -.00012 .00174 -.00002 |
|
O1 0 0 0 .72 .0043 .0012 .0043 -.0009 .0017 -.0008 |
|
O2 .5 .1165 .75 .58 .0048 .0007 .0044 0 .0027 0 |
|
O3 .2662 .1233 .9411 .73 .0051 .0014 .0050 -.0003 .0034 -.0003 |
|
O4 .3110 .1039 .3275 .87 .0065 .0016 .0026 -.0005 .0009 -.00036 |
|
O5 .0175 .2124 .4787 .71 .0051 .0004 .0072 -.0002 .0030 -.0002 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Coesite |
|
Angel R J, Shaw C S J, Gibbs G V |
| |
Physics and Chemistry of Minerals 30 (2003) 167-176 |
|
Compression mechanisms of coesite |
|
Sample: X1P8, P = 2.248 GPa |
|
_database_code_amcsd 0008748 |
|
7.0666 12.3049 7.1462 90 120.54 90 C2/c |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si1 .13863 .10913 .07124 .48 .00331 .00095 .0025 -.00043 .00152 -.00029 |
|
Si2 .50784 .15750 .54297 .48 .00358 .00098 .0026 .00004 .00182 -.00002 |
|
O1 0 0 0 .81 .0058 .0005 .0063 -.0014 .0016 -.0009 |
|
O2 .5 .1128 .75 .69 .0053 .0011 .0038 0 .0022 0 |
|
O3 .2599 .1266 .9349 .71 .0048 .0009 .0063 -.0007 .0032 -.0005 |
|
O4 .3142 .1023 .3265 .78 .0059 .0011 .0036 -.0005 .0011 -.0010 |
|
O5 .0226 .2117 .4749 .70 .0053 .0004 .0070 .0000 .0030 .0002 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Coesite |
|
Angel R J, Shaw C S J, Gibbs G V |
| |
Physics and Chemistry of Minerals 30 (2003) 167-176 |
|
Compression mechanisms of coesite |
|
Sample: X4P4, P = 2.84 GPa |
|
_database_code_amcsd 0008749 |
|
7.0500 12.2907 7.1386 90 120.587 90 C2/c |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si1 .13849 .10936 .07116 .39 .0032 .00061 .0028 -.00029 .0020 -.00022 |
|
Si2 .50819 .15731 .54319 .40 .0035 .00072 .0026 -.00002 .0022 -.00004 |
|
O1 0 0 0 .68 .005 .0007 .0052 -.0007 .0019 -.0004 |
|
O2 .5 .1117 .75 .71 .007 .0010 .0046 0 .0044 0 |
|
O3 .2575 .12731 .9322 .61 .0015 .0017 .0042 -.00027 .0016 -.0001 |
|
O4 .3158 .10222 .3264 .73 .0048 .0013 .0031 -.00044 .0010 -.0006 |
|
O5 .0236 .21242 .4743 .64 .0050 .0006 .0066 -.00019 .0039 .00036 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Coesite |
|
Angel R J, Shaw C S J, Gibbs G V |
| |
Physics and Chemistry of Minerals 30 (2003) 167-176 |
|
Compression mechanisms of coesite |
|
Sample: X1P3, P = 3.763 GPa |
|
_database_code_amcsd 0008750 |
|
7.0203 12.2615 7.1260 90 120.670 90 C2/c |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si1 .13760 .10979 .07067 .46 .00354 .00082 .0027 -.00025 .00177 -.00014 |
|
Si2 .50850 .15724 .54405 .42 .00351 .00060 .0028 -.00022 .00171 -.00011 |
|
O1 0 0 0 .77 .0054 .0007 .0061 -.0009 .0021 0 |
|
O2 .5 .1108 .75 .61 .0056 .0012 .0032 0 .0033 0 |
|
O3 .2558 .12881 .9309 .71 .0052 .0011 .0050 .0000 .0030 .0001 |
|
O4 .3174 .1011 .3262 .73 .0060 .0009 .0038 -.0003 .0011 -.0007 |
|
O5 .0253 .2120 .4721 .67 .0049 .0004 .0072 -.0003 .0032 .0001 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Coesite |
|
Angel R J, Shaw C S J, Gibbs G V |
| |
Physics and Chemistry of Minerals 30 (2003) 167-176 |
|
Compression mechanisms of coesite |
|
Sample: X4P2, P = 4.45 GPa |
|
_database_code_amcsd 0008751 |
|
7.0035 12.2462 7.1178 90 120.708 90 C2/c |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si1 .13737 .11000 .07059 .39 .0033 .00064 .0026 -.00024 .0018 -.00019 |
|
Si2 .50834 .15720 .54402 .42 .0042 .00079 .0019 .00009 .0021 .00001 |
|
O1 0 0 0 .70 .007 .0006 .0059 -.0006 .0037 -.0001 |
|
O2 .5 .1098 .75 .53 .005 .0012 .0022 0 .0022 0 |
|
O3 .2538 .12928 .9293 .70 .0042 .0015 .0054 -.0003 .0033 -.0001 |
|
O4 .3180 .10101 .3254 .73 .0046 .0015 .0032 -.00029 .0011 -.0003 |
|
O5 .0259 .21265 .4715 .68 .0054 .0008 .0063 .00009 .0037 .0002 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Coesite |
|
Angel R J, Shaw C S J, Gibbs G V |
| |
Physics and Chemistry of Minerals 30 (2003) 167-176 |
|
Compression mechanisms of coesite |
|
Sample: X4P3, P = 5.01 GPa |
|
_database_code_amcsd 0008752 |
|
6.9862 12.2311 7.1101 90 120.746 90 C2/c |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si1 .13687 .11026 .07002 .370 .0029 .00064 .0023 -.00025 .0015 -.00027 |
|
Si2 .50836 .15706 .54447 .405 .0037 .00078 .0020 -.00005 .0018 -.00008 |
|
O1 0 0 0 .67 .007 .0003 .0062 -.0002 .0040 .0001 |
|
O2 .5 .1093 .75 .56 .005 .0013 .0026 0 .0031 0 |
|
O3 .2523 .13006 .9278 .72 .0068 .00115 .0052 -.00051 .0045 -.0002 |
|
O4 .3189 .10058 .3252 .81 .0069 .00136 .0036 -.0003 .0022 -.00043 |
|
O5 .0267 .21270 .4707 .68 .0047 .0009 .0068 .00007 .0040 .00042 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Coesite |
|
Angel R J, Shaw C S J, Gibbs G V |
| |
Physics and Chemistry of Minerals 30 (2003) 167-176 |
|
Compression mechanisms of coesite |
|
Sample: X1P12, P = 6.16 GPa |
|
_database_code_amcsd 0008753 |
|
6.9520 12.1986 7.0942 90 120.820 90 C2/c |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si1 .13588 .11051 .06934 .53 .00362 .00088 .0038 -.00021 .00195 -.00026 |
|
Si2 .50905 .15687 .54548 .52 .00402 .00092 .0032 -.00010 .00193 -.00008 |
|
O1 0 0 0 .88 .0065 .0009 .0076 -.0008 .0034 -.0004 |
|
O2 .5 .1074 .75 .78 .0072 .0014 .0035 0 .0030 0 |
|
O3 .2499 .1314 .9245 .75 .0049 .0015 .0054 -.0004 .0033 -.0002 |
|
O4 .3205 .1006 .3247 .86 .0068 .0014 .0041 -.0004 .0020 -.0004 |
|
O5 .0291 .2117 .4706 .73 .0059 .0009 .0065 -.0002 .0038 .0000 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Coesite |
|
Angel R J, Shaw C S J, Gibbs G V |
| |
Physics and Chemistry of Minerals 30 (2003) 167-176 |
|
Compression mechanisms of coesite |
|
Sample: X1P5, P = 6.509 GPa |
|
_database_code_amcsd 0008754 |
|
6.9450 12.1909 7.0912 90 120.850 90 C2/c |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si1 .13572 .11079 .06913 .43 .00347 .00076 .0028 -.00023 .00195 -.00018 |
|
Si2 .50923 .15689 .54560 .44 .00328 .00084 .0028 -.00022 .00178 -.00019 |
|
O1 0 0 0 .74 .0069 .0004 .0055 -.0007 .0022 -.0001 |
|
O2 .5 .1076 .75 .66 .0064 .0013 .0030 0 .0031 0 |
|
O3 .2495 .1314 .9242 .70 .0048 .0016 .0042 -.0002 .0032 .0001 |
|
O4 .3207 .1005 .3253 .76 .0061 .0011 .0037 .0001 .0015 -.0004 |
|
O5 .0298 .2121 .4693 .66 .0050 .0006 .0061 -.0004 .0030 -.0002 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Coesite |
|
Angel R J, Shaw C S J, Gibbs G V |
| |
Physics and Chemistry of Minerals 30 (2003) 167-176 |
|
Compression mechanisms of coesite |
|
Sample: X1P7, P = 7.814 GPa |
|
_database_code_amcsd 0008755 |
|
6.9126 12.1610 7.0746 90 120.910 90 C2/c |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si1 .13505 .11103 .06876 .45 .00356 .00074 .0031 -.00027 .00195 -.00027 |
|
Si2 .50932 .15664 .54624 .43 .00366 .00064 .0031 -.00015 .00205 -.00018 |
|
O1 0 0 0 .83 .0059 .0014 .0046 -.0008 .0019 -.0003 |
|
O2 .5 .1062 .75 .59 .0061 .0006 .0050 0 .0038 0 |
|
O3 .2470 .1328 .9217 .74 .0047 .0021 .0034 .0001 .0031 .0000 |
|
O4 .3218 .1000 .3239 .77 .0062 .0015 .0028 -.0002 .0015 -.0005 |
|
O5 .0318 .2125 .4692 .71 .0055 .0010 .0058 -.0001 .0035 -.0001 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Coesite |
|
Angel R J, Shaw C S J, Gibbs G V |
| |
Physics and Chemistry of Minerals 30 (2003) 167-176 |
|
Compression mechanisms of coesite |
|
Sample: X4P1, P = 8.68 GPa |
|
_database_code_amcsd 0008756 |
|
6.8886 12.1377 7.0625 90 120.962 90 C2/c |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si1 .1347 .11137 .06850 .37 .0035 .00054 .0026 -.00010 .0019 -.00012 |
|
Si2 .5092 .15646 .54632 .42 .0046 .00065 .0025 -.00006 .0024 -.00005 |
|
O1 0 0 0 .87 .013 .0000 .0062 -.0001 .0057 .0002 |
|
O2 .5 .1047 .75 .66 .010 .0007 .0040 0 .0054 0 |
|
O3 .2450 .1333 .9198 .64 .0037 .0017 .0037 -.0001 .0026 -.0002 |
|
O4 .3228 .09946 .3239 .75 .0066 .0011 .0046 -.0004 .0028 -.0005 |
|
O5 .0332 .21241 .4689 .63 .0057 .0006 .0066 .0001 .0044 .0001 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Forsterite |
|
Kirfel A, Lippmann T, Blaha P, Schwarz K, Cox D F, Rosso K M, Gibbs G V |
| |
Physics and Chemistry of Minerals 32 (2005) 301-313 |
|
Electron density distribution and bond critical point properties |
|
for forsterite, Mg2 SiO4, determined with synchrotron single |
|
crystal X-ray diffraction data |
|
Note: Olivine |
|
Sample: (HO;0.7) refinement |
|
_database_code_amcsd 0008970 |
|
4.752 10.192 5.978 90 90 90 Pbnm |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg1 0 0 0 .00408 .00643 .00426 .00018 -.00058 .00107 |
|
Mg2 .50846 .77742 .25 .00507 .00425 .00526 -.00016 0 0 |
|
Si .07353 .59403 .25 .00247 .00369 .00360 -.00016 0 0 |
|
O1 .73408 .59155 .25 .00278 .00622 .00530 -.00008 0 0 |
|
O2 .22160 .44704 .25 .00458 .00369 .00568 -.00004 0 0 |
|
O3 .22253 .66316 .46697 .00475 .00599 .00468 -.00017 -.00027 -.01044 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Hemimorphite |
|
Hill R J, Gibbs G V, Ross F K, Williams J M |
|
Zeitschrift fur Kristallographie 146 (1977) 241-259 |
|
A neutron-diffraction study of hemimorphite |
|
_database_code_amcsd 0010798 |
|
8.367 10.73 5.115 90 90 90 Imm2 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Zn .2047 .1613 0 .0029 .0020 .0066 -.0005 -.0001 .0003 |
|
Si 0 .1465 .5076 .0023 .0013 .0045 0 0 .0000 |
|
O1 .1602 .2055 .6362 .0038 .0026 .0070 -.0017 -.0009 .0009 |
|
O2 0 .1669 .1938 .0027 .0033 .0055 0 0 .0004 |
|
O3 .3050 0 .0410 .0050 .0018 .0271 0 -.0030 0 |
|
O4 0 0 .5912 .0054 .0010 .0124 0 0 0 |
|
O5 .5 0 .5195 .0164 .0227 .0221 0 0 0 |
|
H35 .3740 0 .1904 .0154 .0056 .0692 0 -.0224 0 |
|
H53 .4256 0 .6432 .0247 .0247 .1163 0 .0102 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Stishovite |
|
Hill R J, Newton M D, Gibbs G V |
| |
Journal of Solid State Chemistry 47 (1983) 185-200 |
|
A crystal chemical study of stishovite |
|
Locality: synthetic |
|
_database_code_amcsd 0013504 |
|
4.1773 4.1773 2.6655 90 90 90 P4_2/mnm |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Si 0 0 0 .00235 .00235 .00177 .00014 0 0 |
|
O .30608 .30608 0 .00306 .00306 .00231 -.00095 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Quartz |
|
Gibbs G V, Boisen M B, Downs R T, Lasaga A C |
| |
Materials Research Society Symposia Proceedings 121 (1988) 155-165 |
|
Mathematical Modeling of the structures and bulk moduli of TX2 quartz |
|
and cristobalite structure types, T = C, Si, Ge and X = O, S |
|
Locality: theoretical |
|
_database_code_amcsd 0018749 |
|
4.929 4.929 5.319 90 90 120 *P3_221 |
|
0 0 .66666666666667 |
|
atom x y z |
|
Si .464 0 0 |
|
O .414 .276 .109 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
GeO2 |
| |
Gibbs G V, Boisen M B, Downs R T, Lasaga A C |
| |
Materials Research Society Symposia Proceedings 121 (1988) 155-165 |
|
Mathematical Modeling of the structures and bulk moduli of TX2 quartz |
|
and cristobalite structure types, T = C, Si, Ge and X = O, S |
|
Locality: theoretical, quartz structure |
|
_database_code_amcsd 0018750 |
|
5.114 5.114 5.426 90 90 120 *P3_221 |
|
0 0 .66666666666667 |
|
atom x y z |
|
Ge .450 0 0 |
|
O .406 .300 .086 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
CO2 |
| |
Gibbs G V, Boisen M B, Downs R T, Lasaga A C |
| |
Materials Research Society Symposia Proceedings 121 (1988) 155-165 |
|
Mathematical Modeling of the structures and bulk moduli of TX2 quartz |
|
and cristobalite structure types, T = C, Si, Ge and X = O, S |
|
Locality: theoretical, quartz structure |
|
_database_code_amcsd 0018751 |
|
4.011 4.011 4.214 90 90 120 *P3_221 |
|
0 0 .66666666666667 |
|
atom x y z |
|
C .448 0 0 |
|
O .404 .306 .081 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
CS2 |
| |
Gibbs G V, Boisen M B, Downs R T, Lasaga A C |
| |
Materials Research Society Symposia Proceedings 121 (1988) 155-165 |
|
Mathematical Modeling of the structures and bulk moduli of TX2 quartz |
|
and cristobalite structure types, T = C, Si, Ge and X = O, S |
|
Locality: theoretical, quartz structure |
|
_database_code_amcsd 0018752 |
|
5.232 5.232 5.307 90 90 120 *P3_221 |
|
0 0 .66666666666667 |
|
atom x y z |
|
C .431 0 0 |
|
S .390 .334 .049 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
SiS2 |
| |
Gibbs G V, Boisen M B, Downs R T, Lasaga A C |
| |
Materials Research Society Symposia Proceedings 121 (1988) 155-165 |
|
Mathematical Modeling of the structures and bulk moduli of TX2 quartz |
|
and cristobalite structure types, T = C, Si, Ge and X = O, S |
|
Locality: theoretical, quartz structure |
|
_database_code_amcsd 0018753 |
|
5.894 5.894 5.944 90 90 120 *P3_221 |
|
0 0 .66666666666667 |
|
atom x y z |
|
Si .428 0 0 |
|
S .388 .337 .044 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Cristobalite |
|
Gibbs G V, Boisen M B, Downs R T, Lasaga A C |
| |
Materials Research Society Symposia Proceedings 121 (1988) 155-165 |
|
Mathematical Modeling of the structures and bulk moduli of TX2 quartz |
|
and cristobalite structure types, T = C, Si, Ge and X = O, S |
|
Locality: theoretical |
|
_database_code_amcsd 0018754 |
|
4.973 4.973 6.627 90 90 90 P4_12_12 |
|
atom x y z |
|
Si .312 .312 0 |
|
O .234 .123 .192 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
GeO2 |
| |
Gibbs G V, Boisen M B, Downs R T, Lasaga A C |
| |
Materials Research Society Symposia Proceedings 121 (1988) 155-165 |
|
Mathematical Modeling of the structures and bulk moduli of TX2 quartz |
|
and cristobalite structure types, T = C, Si, Ge and X = O, S |
|
Locality: theoretical, cristobalite structure |
|
_database_code_amcsd 0018755 |
|
4.973 4.973 6.627 90 90 90 P4_12_12 |
|
atom x y z |
|
Ge .329 .329 0 |
|
O .225 .155 .212 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
CO2 |
| |
Gibbs G V, Boisen M B, Downs R T, Lasaga A C |
| |
Materials Research Society Symposia Proceedings 121 (1988) 155-165 |
|
Mathematical Modeling of the structures and bulk moduli of TX2 quartz |
|
and cristobalite structure types, T = C, Si, Ge and X = O, S |
|
Locality: theoretical, cristobalite structure |
|
_database_code_amcsd 0018756 |
|
4.033 4.033 5.097 90 90 90 P4_12_12 |
|
atom x y z |
|
C .332 .332 0 |
|
O .223 .163 .216 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
CS2 |
| |
Gibbs G V, Boisen M B, Downs R T, Lasaga A C |
| |
Materials Research Society Symposia Proceedings 121 (1988) 155-165 |
|
Mathematical Modeling of the structures and bulk moduli of TX2 quartz |
|
and cristobalite structure types, T = C, Si, Ge and X = O, S |
|
Locality: theoretical, cristobalite structure |
|
_database_code_amcsd 0018757 |
|
5.232 5.232 6.126 90 90 90 P4_12_12 |
|
atom x y z |
|
C .354 .354 0 |
|
S .207 .207 .250 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
SiS2 |
| |
Gibbs G V, Boisen M B, Downs R T, Lasaga A C |
| |
Materials Research Society Symposia Proceedings 121 (1988) 155-165 |
|
Mathematical Modeling of the structures and bulk moduli of TX2 quartz |
|
and cristobalite structure types, T = C, Si, Ge and X = O, S |
|
Locality: theoretical, cristobalite structure |
|
_database_code_amcsd 0018758 |
|
5.888 5.888 6.806 90 90 90 P4_12_12 |
|
atom x y z |
|
Si .357 .357 0 |
|
S .204 .214 .256 |
|
|
| 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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