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Columbite-(Fe) |
 |
Wenger M, Armbruster T, Geiger C A |
 |
American Mineralogist 76 (1991) 1897-1904 |
|
Cation distribution in partially ordered columbite from the Kings Mountain |
|
pegmatite, North Carolina |
|
sample NCP5, T = 100 K |
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_database_code_amcsd 0001435 |
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14.189 5.727 5.120 90 90 90 Pbcn |
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atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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NbA 0 .3328 .25 .346 1.25 .0155 .0165 .0154 0 .0007 0 |
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TaA 0 .3328 .25 .115 1.25 .0155 .0165 .0154 0 .0007 0 |
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FeA 0 .3328 .25 .539 1.25 .0155 .0165 .0154 0 .0007 0 |
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NbB .16456 .17114 .7473 .578 1.057 .0157 .0131 .0114 -.0003 .0002 .0007 |
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TaB .16456 .17114 .7473 .192 1.057 .0157 .0131 .0114 -.0003 .0002 .0007 |
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FeB .16456 .17114 .7473 .230 1.057 .0157 .0131 .0114 -.0003 .0002 .0007 |
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O1 .0920 .110 .076 1.15 .016 .012 .015 -.002 -.001 .001 |
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O2 .4216 .117 .090 1.10 .015 .013 .014 .000 .001 -.004 |
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O3 .7560 .1191 .084 1.15 .017 .012 .015 .002 .003 -.002 |
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| |
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Columbite-(Fe) |
|
Wenger M, Armbruster T, Geiger C A |
|
American Mineralogist 76 (1991) 1897-1904 |
|
Cation distribution in partially ordered columbite from the Kings Mountain |
|
pegmatite, North Carolina |
|
SAMPLE ncp1, T = 293 K |
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_database_code_amcsd 0001436 |
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14.221 5.727 5.102 90 90 90 Pbcn |
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atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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NbA 0 .3327 .25 .271 1.25 0.0090 0.0115 0.0105 0 0.001 0 |
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TaA 0 .3327 .25 .091 1.25 0.0090 0.0115 0.0105 0 0.001 0 |
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FeA 0 .3327 .25 .638 1.25 0.0090 0.0115 0.0105 0 0.001 0 |
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NbB .16391 .1725 .7462 .614 .49 0.0049 0.0076 0.0062 -.0002 .0000 0.001 |
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TaB .16391 .1725 .7462 .205 .49 0.0049 0.0076 0.0062 -.0002 .0000 0.001 |
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FeB .16391 .1725 .7462 .181 .49 0.0049 0.0076 0.0062 -.0002 .0000 0.001 |
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O1 .0941 .107 .072 0.7 |
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O2 .4211 .117 .090 0.4 |
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O3 .7577 .120 .082 0.6 |
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Pyrope |
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Armbruster T, Geiger C A, Lager G A |
|
American Mineralogist 77 (1992) 512-521 |
|
Single-crystal X-ray structure study of synthetic pyrope almandine garnets at |
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100 and 293 K |
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Py100-Alm0 at T = 100 K, Pyrope - Almandine join |
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_database_code_amcsd 0001460 |
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11.441 11.441 11.441 90 90 90 Ia-3d |
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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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MgX 0 .25 .125 .00506 .00506 .00274 .00119 0 0 |
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AlY 0 0 0 .00210 .00210 .00210 .00000 .00000 .00000 |
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SiZ .375 0 .25 .00166 .00192 .00192 0 0 0 |
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O .03292 .05067 .65333 .00313 .00370 .00252 .00043 -.00062 .00000 |
|
|
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| |
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Pyrope |
|
Armbruster T, Geiger C A, Lager G A |
|
American Mineralogist 77 (1992) 512-521 |
|
Single-crystal X-ray structure study of synthetic pyrope almandine garnets at |
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100 and 293 K |
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Py80-Alm20 at T = 100 K, Pyrope - Almandine join |
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_database_code_amcsd 0001461 |
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11.458 11.458 11.458 90 90 90 Ia-3d |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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MgX 0 .25 .125 .8 0.0043 0.0043 0.0021 .0000 0 0 |
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FeX 0 .25 .125 .2 0.0043 0.0043 0.0021 0 0 0 |
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AlY 0 0 0 0.0016 0.0016 0.0016 -.0002 -.0002 -.0002 |
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SiZ .375 0 .25 0.0015 0.0020 0.0020 0 0 0 |
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O .03295 .05062 .65326 0.0037 0.0034 0.0024 0.0001 -.0005 0.0001 |
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|
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| |
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Pyrope |
|
Armbruster T, Geiger C A, Lager G A |
|
American Mineralogist 77 (1992) 512-521 |
|
Single-crystal X-ray structure study of synthetic pyrope almandine garnets at |
|
100 and 293 K |
|
Py60-Alm40 at T = 100 K, Pyrope - Almandine join |
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_database_code_amcsd 0001462 |
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11.471 11.471 11.471 90 90 90 Ia-3d |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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MgX 0 .25 .125 .6 0.0043 0.0043 0.0016 0.0004 0 0 |
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FeX 0 .25 .125 .4 0.0043 0.0043 0.0016 0.0004 0 0 |
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AlY 0 0 0 0.0014 0.0014 0.0014 -.0001 -.0001 -.0001 |
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SiZ .375 0 .25 0.0009 0.0015 0.0015 0 0 0 |
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O .03327 .05031 .65291 0.0024 0.0031 0.0023 0.0005 -.0009 -.0002 |
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|
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| |
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Almandine |
|
Armbruster T, Geiger C A, Lager G A |
|
American Mineralogist 77 (1992) 512-521 |
|
Single-crystal X-ray structure study of synthetic pyrope almandine garnets at |
|
100 and 293 K |
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Py20-Alm80 at T = 100 K, Pyrope - Almandine join |
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_database_code_amcsd 0001463 |
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11.502 11.502 11.502 90 90 90 Ia-3d |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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MgX 0 .25 .125 .2 0.0034 0.0034 0.0011 0.0001 0 0 |
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FeX 0 .25 .125 .8 0.0034 0.0034 0.0011 0.0001 0 0 |
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AlY 0 0 0 0.0020 0.0020 0.0020 -.0012 -.0012 -.0012 |
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SiZ .375 0 .25 0.0025 0.0023 0.0023 0 0 0 |
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O .0335 .0499 .6530 0.0034 0.0035 0.0025 0.0002 -.0005 -.0005 |
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|
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|
| |
|
Almandine |
|
Armbruster T, Geiger C A, Lager G A |
|
American Mineralogist 77 (1992) 512-521 |
|
Single-crystal X-ray structure study of synthetic pyrope almandine garnets at |
|
100 and 293 K |
|
Py0-Alm100 at T = 100 K, Pyrope - Almandine join |
|
_database_code_amcsd 0001464 |
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11.512 11.512 11.512 90 90 90 Ia-3d |
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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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FeX 0 .25 .125 .00335 .00335 .00129 .00026 0 0 |
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AlY 0 0 0 .00151 .00151 .00151 .00006 .00006 .00006 |
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SiZ .375 0 .25 .0012 .00141 .00141 0 0 0 |
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O .03395 .04943 .65268 .0028 .0032 .0024 .0006 -.0007 .0000 |
|
|
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|
| |
|
Pyrope |
|
Armbruster T, Geiger C A, Lager G A |
|
American Mineralogist 77 (1992) 512-521 |
|
Single-crystal X-ray structure study of synthetic pyrope almandine garnets at |
|
100 and 293 K |
|
Py100-Alm0 at T = 293 K, Pyrope - Almandine join |
|
_database_code_amcsd 0001465 |
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11.452 11.452 11.452 90 90 90 Ia-3d |
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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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MgX 0 .25 .125 0.0104 0.0104 0.0045 0.0031 0 0 |
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AlY 0 0 0 0.0031 0.0031 0.0031 .0000 .0000 .0000 |
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SiZ .375 0 .25 .00245 .00296 .00296 0 0 0 |
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O .03290 .05034 .65330 0.0048 0.0059 0.0036 0.0009 -.0011 -.0002 |
|
|
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|
| |
|
Pyrope |
|
Armbruster T, Geiger C A, Lager G A |
|
American Mineralogist 77 (1992) 512-521 |
|
Single-crystal X-ray structure study of synthetic pyrope almandine garnets at |
|
100 and 293 K |
|
Py80-Alm20 at T = 293 K, Pyrope - Almandine join |
|
_database_code_amcsd 0001466 |
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11.473 11.473 11.473 90 90 90 Ia-3d |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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MgX 0 .25 .125 .8 0.0099 0.0099 0.0041 0.0017 0 0 |
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FeX 0 .25 .125 .2 0.0099 0.0099 0.0041 0.0017 0 0 |
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AlY 0 0 0 0.0029 0.0029 0.0029 0.0001 0.0001 0.0001 |
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SiZ .375 0 .25 0.0026 0.0029 0.0029 0 0 0 |
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O .03313 .05019 .65329 0.0053 0.0056 0.0038 0.0010 -.0011 0.0002 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pyrope |
|
Armbruster T, Geiger C A, Lager G A |
|
American Mineralogist 77 (1992) 512-521 |
|
Single-crystal X-ray structure study of synthetic pyrope almandine garnets at |
|
100 and 293 K |
|
Py60-Alm40 at T = 293 K, Pyrope - Almandine join |
|
_database_code_amcsd 0001467 |
|
11.485 11.485 11.485 90 90 90 Ia-3d |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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MgX 0 .25 .125 .6 0.0095 0.0095 0.0045 0.0015 0 0 |
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FeX 0 .25 .125 .4 0.0095 0.0095 0.0045 0.0015 0 0 |
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AlY 0 0 0 0.0032 0.0032 0.0032 .0000 .0000 .0000 |
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SiZ .375 0 .25 0.0027 0.0032 0.0032 0 0 0 |
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O .03337 .04986 .65306 0.0050 0.0065 0.0040 0.0009 -.0009 -.0001 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Almandine |
|
Armbruster T, Geiger C A, Lager G A |
|
American Mineralogist 77 (1992) 512-521 |
|
Single-crystal X-ray structure study of synthetic pyrope almandine garnets at |
|
100 and 293 K |
|
Py20-Alm80 at T = 293 K, Pyrope - Almandine join |
|
_database_code_amcsd 0001468 |
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11.516 11.516 11.516 90 90 90 Ia-3d |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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MgX 0 .25 .125 .2 0.0081 0.0081 0.0037 0.0005 0 0 |
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FeX 0 .25 .125 .8 0.0081 0.0081 0.0037 0.0005 0 0 |
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AlY 0 0 0 0.0034 0.0034 0.0034 -.0008 -.0008 -.0008 |
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SiZ .375 0 .25 0.0031 0.0041 0.0041 0 0 0 |
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O .0339 .0491 .6529 0.0048 0.0072 0.0049 0.0006 -.0014 -.0001 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Almandine |
|
Armbruster T, Geiger C A, Lager G A |
|
American Mineralogist 77 (1992) 512-521 |
|
Single-crystal X-ray structure study of synthetic pyrope almandine garnets at |
|
100 and 293 K |
|
Py0-Alm100 at T = 293 K, Pyrope - Almandine join |
|
_database_code_amcsd 0001469 |
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11.525 11.525 11.525 90 90 90 Ia-3d |
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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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FeX 0 .25 .125 .00747 .00747 .00261 .00088 0 0 |
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AlY 0 0 0 .00267 .00267 .00267 0.0001 .0001 .0001 |
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SiZ .375 0 .25 0.0017 .00240 .00240 0 0 0 |
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O .03401 .04901 .65278 0.0042 0.0057 0.0033 0.0013 -.0013 -.0004 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Grossular |
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Geiger C A, Armbruster T |
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American Mineralogist 82 (1997) 740-747 |
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Mn3Al2Si3O12 spessartine and Ca3Al2Si3O12 grossular garnet: Structural dynamics |
|
and thermodynamic properties |
|
Sample: at T = 100 K |
|
_database_code_amcsd 0001923 |
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11.837 11.837 11.837 90 90 90 Ia-3d |
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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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CaX 0 .25 .125 .00296 .00296 .0021 .0003 0 0 |
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AlY 0 0 0 .00246 .00246 .00246 -.0000 -.0000 -.0000 |
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Si 3/8 0 .25 .0022 .0022 .0022 0 0 0 |
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O .03823 .04542 .65125 .0034 .0040 .0026 .0000 -.0005 .0011 |
|
|
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View JMOL 3-D Structure
|
| |
|
Grossular |
|
Geiger C A, Armbruster T |
|
American Mineralogist 82 (1997) 740-747 |
|
Mn3Al2Si3O12 spessartine and Ca3Al2Si3O12 grossular garnet: Structural dynamics |
|
and thermodynamic properties |
|
Sample: at T = 293 K |
|
_database_code_amcsd 0001924 |
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11.847 11.847 11.847 90 90 90 Ia-3d |
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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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CaX 0 .25 .125 .0064 .0064 .0042 .0010 0 0 |
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AlY 0 0 0 .0046 .0046 .0046 -.0001 -.0001 -.0001 |
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Si 3/8 0 .25 .0040 .0040 .0040 0 0 0 |
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O .03823 .04528 .65137 .0049 .0063 .0044 .0002 -.0005 .0004 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Grossular |
|
Geiger C A, Armbruster T |
|
American Mineralogist 82 (1997) 740-747 |
|
Mn3Al2Si3O12 spessartine and Ca3Al2Si3O12 grossular garnet: Structural dynamics |
|
and thermodynamic properties |
|
Sample: at T = 550 K |
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_database_code_amcsd 0001925 |
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11.872 11.872 11.872 90 90 90 Ia-3d |
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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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CaX 0 .25 .125 .0104 .0104 .0062 .0020 0 0 |
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AlY 0 0 0 .0067 .0067 .0067 -.0001 -.0001 -.0001 |
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Si 3/8 0 .25 .0051 .0055 .0055 0 0 0 |
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O .03839 .04483 .65142 .0077 .0095 .0066 .0009 -.0009 .0002 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Grossular |
|
Geiger C A, Armbruster T |
|
American Mineralogist 82 (1997) 740-747 |
|
Mn3Al2Si3O12 spessartine and Ca3Al2Si3O12 grossular garnet: Structural dynamics |
|
and thermodynamic properties |
|
Sample: at T = 100 K |
|
_database_code_amcsd 0001926 |
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11.606 11.606 11.606 90 90 90 Ia-3d |
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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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CaX 0 .25 .125 .00345 .00345 .0019 .00058 0 0 |
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AlY 0 0 0 .0023 .0023 .0023 .0002 .0002 .0002 |
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Si 3/8 0 .25 .0017 .0020 .0020 0 0 0 |
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O .03493 .04816 .65246 .0031 .0038 .0023 .0005 -.0006 -.0002 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Grossular |
|
Geiger C A, Armbruster T |
|
American Mineralogist 82 (1997) 740-747 |
|
Mn3Al2Si3O12 spessartine and Ca3Al2Si3O12 grossular garnet: Structural dynamics |
|
and thermodynamic properties |
|
Sample: at T = 293 K |
|
_database_code_amcsd 0001927 |
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11.619 11.619 11.619 90 90 90 Ia-3d |
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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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CaX 0 .25 .125 .0076 .0076 .0033 .0026 0 0 |
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AlY 0 0 0 .0032 .0032 .0032 .0000 .0000 .0000 |
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Si 3/8 0 .25 .0023 .0029 .0029 0 0 0 |
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O .03491 .04791 .65250 .0044 .0055 .0036 .0010 -.0010 .0001 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Grossular |
|
Geiger C A, Armbruster T |
|
American Mineralogist 82 (1997) 740-747 |
|
Mn3Al2Si3O12 spessartine and Ca3Al2Si3O12 grossular garnet: Structural dynamics |
|
and thermodynamic properties |
|
Sample: at T = 500 K |
|
_database_code_amcsd 0001928 |
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11.641 11.641 11.641 90 90 90 Ia-3d |
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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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CaX 0 .25 .125 .0134 .0134 .0059 .0029 0 0 |
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AlY 0 0 0 .0053 .0053 .0053 -.0000 -.0000 -.0000 |
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Si 3/8 0 .25 .0041 .0048 .0048 0 0 0 |
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O .03508 .04744 .65237 .0072 .0094 .0055 .0008 -.0015 .0001 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Cordierite |
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Geiger C A, Armbruster T, Khomenko V, Quartieri S |
|
American Mineralogist 85 (2000) 1255-1264 |
|
Cordierite I: The coordination of Fe2+ |
|
Sample: DA-1 |
|
_database_code_amcsd 0002493 |
|
17.072 9.727 9.351 90 90 90 Cccm |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Si21 .30746 .07779 0 .0050 .0039 .0056 -.00013 0 0 |
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Si16 0 0 .25 .0051 .0059 .0051 0 0 0 |
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Si23 .36489 .23727 .5 .0047 .0044 .0056 -.00059 0 0 |
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Al26 .05090 .19210 0 .0045 .0052 .0059 -.00040 0 0 |
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Al11 .25 .25 .25021 .0072 .0052 .0061 -.00169 0 0 |
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MgM .16264 0 .25 .930 .0056 .0059 .0081 0 0 .0000 |
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FeM .16264 0 .25 .070 .0056 .0059 .0081 0 0 .0000 |
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NaCH0 .5 0 .5 .09 .04118 .02585 .06546 .00249 0 0 |
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OCH1 .5 0 .25 .32 .09435 .09373 .04963 0 0 0 |
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OCH2 .440 0 .25 .13 .04386 .13710 .03721 0 0 -.01927 |
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O16 .06225 .08387 .15115 .0068 .0091 .0082 -.0010 -.0001 .0031 |
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O11 .25272 .10278 .14116 .0104 .0067 .0075 -.0005 .0036 -.0007 |
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O13 .32679 .31010 .64158 .0090 .0088 .0082 -.0013 .0020 -.0029 |
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O21 .37770 .1845 0 .0097 .0100 .0171 -.0063 0 0 |
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O26 .45699 .2475 .5 .0050 .0158 .0166 -.0025 0 0 |
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O23 .33548 -.0793 0 .0133 .0048 .0173 .0029 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Cordierite |
|
Geiger C A, Armbruster T, Khomenko V, Quartieri S |
|
American Mineralogist 85 (2000) 1255-1264 |
|
Cordierite I: The coordination of Fe2+ |
|
Sample: 42/IA |
|
_database_code_amcsd 0002494 |
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17.069 9.725 9.347 90 90 90 Cccm |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Si21 .30750 .07774 0 .00472 .00409 .0052 -.00028 0 0 |
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Si16 0 0 .25 .0047 .0063 .0047 0 0 0 |
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Si23 .36487 .23734 .5 .00417 .0050 .0054 -.00073 0 0 |
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Al26 .05089 .19218 0 .0042 .0055 .0053 -.00066 0 0 |
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Al11 .25 .25 .25025 .0069 .0053 .0057 -.00143 0 0 |
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MgM .16262 0 .25 .918 .0055 .0061 .0079 0 0 .00004 |
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FeM .16262 0 .25 .082 .0055 .0061 .0079 0 0 .00004 |
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NaCH0 .5 0 .5 .07 .02378 .02869 .04720 .00059 0 0 |
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OCH1 .5 0 .25 .31 |
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OCH2 .446 0 .25 .14 |
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O16 .06224 .08396 .15096 .0067 .0098 .0074 -.0013 .0001 .0036 |
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O11 .25279 .10285 .14133 .0103 .0072 .0072 -.0007 .0033 -.0009 |
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O13 .32678 .31029 .64167 .0084 .0093 .0076 -.0014 .0017 -.0023 |
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O21 .37769 .1844 0 .0097 .0102 .0153 -.0056 0 0 |
|
O26 .45701 .2475 .5 .0050 .0159 .0158 -.0020 0 0 |
|
O23 .33551 -.07960 0 .0132 .0049 .0161 .0029 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
|
| |
|
Cordierite |
|
Geiger C A, Armbruster T, Khomenko V, Quartieri S |
|
American Mineralogist 85 (2000) 1255-1264 |
|
Cordierite I: The coordination of Fe2+ |
|
Sample: C005 |
|
_database_code_amcsd 0002495 |
|
17.101 9.736 9.331 90 90 90 Cccm |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Si21 .30792 .07805 0 .00535 .00402 .00546 -.00028 0 0 |
|
Si16 0 0 .25 .0052 .0064 .0052 0 0 2 |
|
Si23 .36486 .23691 .5 .0047 .0049 .0052 -.00059 0 0 |
|
Al26 .05055 .19245 0 .0047 .00545 .0054 -.00035 0 0 |
|
Al11 .25 .25 .25005 .00743 .00561 .0055 -.00119 0 0 |
|
MgM .16248 0 .25 .0058 .0060 .0084 0 0 -.0000 |
|
CH0 .5 0 .5 |
|
CH1 .5 0 .25 |
|
CH2 .45272 0 .25 |
|
O16 .06208 .08413 .15114 .0073 .0096 .0079 -.0011 -.0002 .0 |
|
O11 .25328 .10318 .14144 .0108 .0072 .0072 -.0007 .0036 -.0 |
|
O13 .32664 .30963 .64171 .0088 .0088 .0074 -.0016 .0020 -.0 |
|
O21 .37794 .18492 0 .0097 .0099 .0164 -.0055 0 0 |
|
O26 .45664 .24873 .5 .0045 .0150 .0161 -.0022 0 0 |
|
O23 .33579 -.07929 0 .0132 .0052 .0171 .0031 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
|
| |
|
Grossular |
|
Rodehorst U, Geiger C A, Armbruster T |
|
American Mineralogist 87 (2002) 542-549 |
|
The crystal structures of grossular and spessartine between 100 and 600 K |
|
and the crystal chemistry of grossular-spessartine solid solutions |
|
Sample: T = 103 K |
|
_database_code_amcsd 0002766 |
|
11.840 11.840 11.840 90 90 90 Ia-3d |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
O .03816 .04558 .65135 .0033 .0043 .0027 .0001 -.0005 -.0002 |
|
Ca 0 .25 1/8 .0032 .0032 .0022 .0005 0 0 |
|
Al 0 0 0 .0025 .0025 .0025 -.0002 -.0002 -.0002 |
|
Si 3/8 0 .25 .0026 .0024 .0024 0 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
|
| |
|
Grossular |
|
Rodehorst U, Geiger C A, Armbruster T |
|
American Mineralogist 87 (2002) 542-549 |
|
The crystal structures of grossular and spessartine between 100 and 600 K |
|
and the crystal chemistry of grossular-spessartine solid solutions |
|
Sample: T = 156 K |
|
_database_code_amcsd 0002767 |
|
11.842 11.842 11.842 90 90 90 Ia-3d |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
O .03835 .04525 .65131 .0036 .0038 .0033 -.0001 -.0002 -.0001 |
|
Ca 0 .25 1/8 .0036 .0036 .0026 .0006 0 0 |
|
Al 0 0 0 .0028 .0028 .0028 .0001 .0001 .0001 |
|
Si 3/8 0 .25 .0026 .0024 .0024 0 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
|
| |
|
Grossular |
|
Rodehorst U, Geiger C A, Armbruster T |
|
American Mineralogist 87 (2002) 542-549 |
|
The crystal structures of grossular and spessartine between 100 and 600 K |
|
and the crystal chemistry of grossular-spessartine solid solutions |
|
Sample: T = 205 K |
|
_database_code_amcsd 0002768 |
|
11.844 11.844 11.844 90 90 90 Ia-3d |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
O .03820 .04530 .65146 .0040 .0049 .0037 .0001 -.0003 .0004 |
|
Ca 0 .25 1/8 .0043 .0043 .0029 .0005 0 0 |
|
Al 0 0 0 .0032 .0032 .0032 -.0001 -.0001 -.0001 |
|
Si 3/8 0 .25 .0031 .0027 .0027 0 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
|
| |
|
Grossular |
|
Rodehorst U, Geiger C A, Armbruster T |
|
American Mineralogist 87 (2002) 542-549 |
|
The crystal structures of grossular and spessartine between 100 and 600 K |
|
and the crystal chemistry of grossular-spessartine solid solutions |
|
Sample: T = 261 K |
|
_database_code_amcsd 0002769 |
|
11.847 11.847 11.847 90 90 90 Ia-3d |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
O .0382 .0453 .65154 .0043 .0052 .0040 .0001 -.0001 .0005 |
|
Ca 0 .25 1/8 .0051 .0051 .0031 .001 0 0 |
|
Al 0 0 0 .0037 .0037 .0037 .0002 .0002 .0002 |
|
Si 3/8 0 .25 .0034 .0030 .0030 0 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
|
| |
|
Grossular |
|
Rodehorst U, Geiger C A, Armbruster T |
|
American Mineralogist 87 (2002) 542-549 |
|
The crystal structures of grossular and spessartine between 100 and 600 K |
|
and the crystal chemistry of grossular-spessartine solid solutions |
|
Sample: T = 273 K |
|
_database_code_amcsd 0002770 |
|
11.849 11.849 11.849 90 90 90 Ia-3d |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
O .0382 .0453 .65139 .0047 .0056 .0038 .0000 -.0005 .0003 |
|
Ca 0 .25 1/8 .0055 .0055 .0034 .0007 0 0 |
|
Al 0 0 0 .0039 .0039 .0039 -.0001 -.0001 -.0001 |
|
Si 3/8 0 .25 .0036 .0031 .0031 0 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
|
| |
|
Grossular |
|
Rodehorst U, Geiger C A, Armbruster T |
|
American Mineralogist 87 (2002) 542-549 |
|
The crystal structures of grossular and spessartine between 100 and 600 K |
|
and the crystal chemistry of grossular-spessartine solid solutions |
|
Sample: T = 298 K |
|
_database_code_amcsd 0002771 |
|
11.850 11.850 11.850 90 90 90 Ia-3d |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
O .0383 .0454 .65151 .0045 .0053 .0047 .0005 -.0003 .0001 |
|
Ca 0 .25 1/8 .0058 .0058 .0036 .0007 0 0 |
|
Al 0 0 0 .0040 .0040 .0040 -.0002 -.0002 -.0002 |
|
Si 3/8 0 .25 .0044 .0043 .0043 0 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
|
| |
|
Grossular |
|
Rodehorst U, Geiger C A, Armbruster T |
|
American Mineralogist 87 (2002) 542-549 |
|
The crystal structures of grossular and spessartine between 100 and 600 K |
|
and the crystal chemistry of grossular-spessartine solid solutions |
|
Sample: T = 348 K |
|
_database_code_amcsd 0002772 |
|
11.853 11.853 11.853 90 90 90 Ia-3d |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
O .0382 .0451 .65145 .0054 .0058 .0046 .0003 -.0006 .0003 |
|
Ca 0 .25 1/8 .0065 .0065 .0039 .0011 0 0 |
|
Al 0 0 0 .0044 .0044 .0044 .0003 .0003 .0003 |
|
Si 3/8 0 .25 .0037 .0032 .0032 0 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
|
| |
|
Grossular |
|
Rodehorst U, Geiger C A, Armbruster T |
|
American Mineralogist 87 (2002) 542-549 |
|
The crystal structures of grossular and spessartine between 100 and 600 K |
|
and the crystal chemistry of grossular-spessartine solid solutions |
|
Sample: T = 398 K |
|
_database_code_amcsd 0002773 |
|
11.855 11.855 11.855 90 90 90 Ia-3d |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
O .03827 .04512 .65158 .0068 .0070 .0057 .0006 -.0006 .0004 |
|
Ca 0 .25 1/8 .0082 .0082 .0051 .0012 0 0 |
|
Al 0 0 0 .0058 .0058 .0058 -.0002 -.0002 -.0002 |
|
Si 3/8 0 .25 .0049 .0048 .0048 0 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
|
| |
|
Grossular |
|
Rodehorst U, Geiger C A, Armbruster T |
|
American Mineralogist 87 (2002) 542-549 |
|
The crystal structures of grossular and spessartine between 100 and 600 K |
|
and the crystal chemistry of grossular-spessartine solid solutions |
|
Sample: T = 448 K |
|
_database_code_amcsd 0002774 |
|
11.860 11.860 11.860 90 90 90 Ia-3d |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
O .0383 .0451 .65142 .0083 .0083 .0056 .0000 -.0006 .0003 |
|
Ca 0 .25 1/8 .0093 .0093 .0057 .0016 0 0 |
|
Al 0 0 0 .0061 .0061 .0061 -.0000 -.0000 -.0000 |
|
Si 3/8 0 .25 .0056 .0054 .0054 0 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
|
| |
|
Grossular |
|
Rodehorst U, Geiger C A, Armbruster T |
|
American Mineralogist 87 (2002) 542-549 |
|
The crystal structures of grossular and spessartine between 100 and 600 K |
|
and the crystal chemistry of grossular-spessartine solid solutions |
|
Sample: T = 498 K |
|
_database_code_amcsd 0002775 |
|
11.867 11.867 11.867 90 90 90 Ia-3d |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
O .03831 .0451 .65146 .0070 .0090 .0059 .0009 -.0006 .0007 |
|
Ca 0 .25 1/8 .0095 .0095 .0055 .0019 0 0 |
|
Al 0 0 0 .0059 .0059 .0059 -.0004 -.0004 -.0004 |
|
Si 3/8 0 .25 .0051 .0048 .0048 0 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
|
| |
|
Spessartine |
|
Rodehorst U, Geiger C A, Armbruster T |
|
American Mineralogist 87 (2002) 542-549 |
|
The crystal structures of grossular and spessartine between 100 and 600 K |
|
and the crystal chemistry of grossular-spessartine solid solutions |
|
Sample: T = 103 K |
|
_database_code_amcsd 0002776 |
|
11.604 11.604 11.604 90 90 90 Ia-3d |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
O .03492 .04798 .65236 .0037 .0037 .0028 .0002 -.0007 .0002 |
|
Mn 0 .25 1/8 .0039 .0039 .0023 .0006 0 0 |
|
Al 0 0 0 .0024 .0024 .0024 .0001 .0001 .0001 |
|
Si 3/8 0 .25 .0024 .0021 .0021 0 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
|
| |
|
Spessartine |
|
Rodehorst U, Geiger C A, Armbruster T |
|
American Mineralogist 87 (2002) 542-549 |
|
The crystal structures of grossular and spessartine between 100 and 600 K |
|
and the crystal chemistry of grossular-spessartine solid solutions |
|
Sample: T = 156 K |
|
_database_code_amcsd 0002777 |
|
11.608 11.608 11.608 90 90 90 Ia-3d |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
O .03498 .04795 .65234 .0037 .0044 .0033 .0001 -.0004 .0003 |
|
Mn 0 .25 1/8 .0052 .0052 .0029 .0011 0 0 |
|
Al 0 0 0 .0029 .0029 .0029 .0001 .0001 .0001 |
|
Si 3/8 0 .25 .0026 .0024 .0024 0 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
|
| |
|
Spessartine |
|
Rodehorst U, Geiger C A, Armbruster T |
|
American Mineralogist 87 (2002) 542-549 |
|
The crystal structures of grossular and spessartine between 100 and 600 K |
|
and the crystal chemistry of grossular-spessartine solid solutions |
|
Sample: T = 205 K |
|
_database_code_amcsd 0002778 |
|
11.610 11.610 11.610 90 90 90 Ia-3d |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
O .03492 .04783 .65236 .0038 .0050 .0036 .0002 -.0003 .0000 |
|
Mn 0 .25 1/8 .0064 .0064 .0034 .0013 0 0 |
|
Al 0 0 0 .0031 .0031 .0031 -.0000 -.0000 -.0000 |
|
Si 3/8 0 .25 .0029 .0026 .0026 0 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
|
| |
|
Spessartine |
|
Rodehorst U, Geiger C A, Armbruster T |
|
American Mineralogist 87 (2002) 542-549 |
|
The crystal structures of grossular and spessartine between 100 and 600 K |
|
and the crystal chemistry of grossular-spessartine solid solutions |
|
Sample: T = 261 K |
|
_database_code_amcsd 0002779 |
|
11.615 11.615 11.615 90 90 90 Ia-3d |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
O .03489 .04775 .65226 .0051 .0061 .0037 .0005 -.0008 .0004 |
|
Mn 0 .25 1/8 .0077 .0077 .0038 .0014 0 0 |
|
Al 0 0 0 .0036 .0036 .0036 -.0000 -.0000 -.0000 |
|
Si 3/8 0 .25 .0036 .0032 .0032 0 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
|
| |
|
Spessartine |
|
Rodehorst U, Geiger C A, Armbruster T |
|
American Mineralogist 87 (2002) 542-549 |
|
The crystal structures of grossular and spessartine between 100 and 600 K |
|
and the crystal chemistry of grossular-spessartine solid solutions |
|
Sample: T = 273 K |
|
_database_code_amcsd 0002780 |
|
11.615 11.615 11.615 90 90 90 Ia-3d |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
O .03511 .04774 .65228 .0052 .0061 .0039 .0006 -.0007 .0000 |
|
Mn 0 .25 1/8 .0080 .0080 .0041 .0016 0 0 |
|
Al 0 0 0 .0037 .0037 .0037 .0001 .0001 .0001 |
|
Si 3/8 0 .25 .0036 .0031 .0031 0 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
|
| |
|
Spessartine |
|
Rodehorst U, Geiger C A, Armbruster T |
|
American Mineralogist 87 (2002) 542-549 |
|
The crystal structures of grossular and spessartine between 100 and 600 K |
|
and the crystal chemistry of grossular-spessartine solid solutions |
|
Sample: T = 298 K |
|
_database_code_amcsd 0002781 |
|
11.615 11.615 11.615 90 90 90 Ia-3d |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
O .0348 .0479 .6523 .0047 .0064 .0045 .0007 -.0010 .0001 |
|
Mn 0 .25 1/8 .0086 .0086 .0042 .0018 0 0 |
|
Al 0 0 0 .0036 .0036 .0036 -.0003 -.0003 -.0003 |
|
Si 3/8 0 .25 .0037 .0037 .0037 0 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
|
| |
|
Spessartine |
|
Rodehorst U, Geiger C A, Armbruster T |
|
American Mineralogist 87 (2002) 542-549 |
|
The crystal structures of grossular and spessartine between 100 and 600 K |
|
and the crystal chemistry of grossular-spessartine solid solutions |
|
Sample: T = 348 K |
|
_database_code_amcsd 0002782 |
|
11.621 11.621 11.621 90 90 90 Ia-3d |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
O .0350 .0477 .6526 .0057 .0070 .0046 .0008 -.0006 .0005 |
|
Mn 0 .25 1/8 .0102 .0102 .0048 .0022 0 0 |
|
Al 0 0 0 .0045 .0045 .0045 .0003 .0003 .0003 |
|
Si 3/8 0 .25 .0038 .0040 .0040 0 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
|
| |
|
Spessartine |
|
Rodehorst U, Geiger C A, Armbruster T |
|
American Mineralogist 87 (2002) 542-549 |
|
The crystal structures of grossular and spessartine between 100 and 600 K |
|
and the crystal chemistry of grossular-spessartine solid solutions |
|
Sample: T = 398 K |
|
_database_code_amcsd 0002783 |
|
11.622 11.622 11.622 90 90 90 Ia-3d |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
O .0350 .0478 .6524 .0053 .0077 .0053 .0002 -.0006 -.0011 |
|
Mn 0 .25 1/8 .0104 .0104 .0053 .0022 0 0 |
|
Al 0 0 0 .0046 .0046 .0046 .0000 .0000 .0000 |
|
Si 3/8 0 .25 .0045 .0038 .0038 0 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
|
| |
|
Spessartine |
|
Rodehorst U, Geiger C A, Armbruster T |
|
American Mineralogist 87 (2002) 542-549 |
|
The crystal structures of grossular and spessartine between 100 and 600 K |
|
and the crystal chemistry of grossular-spessartine solid solutions |
|
Sample: T = 448 K |
|
_database_code_amcsd 0002784 |
|
11.624 11.624 11.624 90 90 90 Ia-3d |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
O .0350 .0478 .6525 .0051 .0077 .0050 .0008 -.0011 -.0003 |
|
Mn 0 .25 1/8 .0099 .0099 .0053 .0023 0 0 |
|
Al 0 0 0 .0044 .0044 .0044 .0008 .0008 .0008 |
|
Si 3/8 0 .25 .0048 .0036 .0036 0 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
|
| |
|
Spessartine |
|
Rodehorst U, Geiger C A, Armbruster T |
|
American Mineralogist 87 (2002) 542-549 |
|
The crystal structures of grossular and spessartine between 100 and 600 K |
|
and the crystal chemistry of grossular-spessartine solid solutions |
|
Sample: T = 498 K |
|
_database_code_amcsd 0002785 |
|
11.627 11.627 11.627 90 90 90 Ia-3d |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
O .0349 .0478 .6525 .0061 .0076 .0051 .0005 -.0008 .0002 |
|
Mn 0 .25 1/8 .0108 .0108 .0052 .0026 0 0 |
|
Al 0 0 0 .0048 .0048 .0048 .0001 .0001 .0001 |
|
Si 3/8 0 .25 .0050 .0044 .0044 0 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
|
| |
|
Spessartine |
|
Rodehorst U, Geiger C A, Armbruster T |
|
American Mineralogist 87 (2002) 542-549 |
|
The crystal structures of grossular and spessartine between 100 and 600 K |
|
and the crystal chemistry of grossular-spessartine solid solutions |
|
Sample: T = 548 K |
|
_database_code_amcsd 0002786 |
|
11.632 11.632 11.632 90 90 90 Ia-3d |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
O .0350 .0474 .6526 .0093 .0070 .0071 -.0009 -.0009 .0006 |
|
Mn 0 .25 1/8 .0139 .0139 .0067 .0029 0 0 |
|
Al 0 0 0 .0060 .0060 .0060 -.0003 -.0003 -.0003 |
|
Si 3/8 0 .25 .0053 .0056 .0056 0 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
|
| |
|
Spessartine |
|
Rodehorst U, Geiger C A, Armbruster T |
|
American Mineralogist 87 (2002) 542-549 |
|
The crystal structures of grossular and spessartine between 100 and 600 K |
|
and the crystal chemistry of grossular-spessartine solid solutions |
|
Sample: T = 598 K |
|
_database_code_amcsd 0002787 |
|
11.641 11.641 11.641 90 90 90 Ia-3d |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
O .0350 .0474 .6526 .0073 .0107 .0070 .0005 -.0008 .0004 |
|
Mn 0 .25 1/8 .0149 .0149 .0069 .0029 0 0 |
|
Al 0 0 0 .0062 .0062 .0062 .0004 .0004 .0004 |
|
Si 3/8 0 .25 .0061 .0053 .0053 0 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Spessartine |
|
Rodehorst U, Geiger C A, Armbruster T |
|
American Mineralogist 87 (2002) 542-549 |
|
The crystal structures of grossular and spessartine between 100 and 600 K |
|
and the crystal chemistry of grossular-spessartine solid solutions |
|
Sample: T = 648 K |
|
_database_code_amcsd 0002788 |
|
11.645 11.645 11.645 90 90 90 Ia-3d |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
O .0351 .0473 .6524 .0071 .0108 .0078 .0007 -.0015 -.0001 |
|
Mn 0 .25 1/8 .0159 .0159 .0078 .0032 0 0 |
|
Al 0 0 0 .0068 .0068 .0068 .0001 .0001 .0001 |
|
Si 3/8 0 .25 .0059 .0058 .0058 0 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Julgoldite-(Fe3+) |
| |
Artioli G, Geiger C A, Dapiaggi M |
|
American Mineralogist 88 (2003) 1084-1090 |
|
The crystal chemistry of julgoldite-Fe3+ from Bombay, India, studied using |
|
synchrotron X-ray powder diffraction and 57Fe Mossbauer spectroscopy |
|
_database_code_amcsd 0003146 |
|
8.8879 6.0580 19.3321 90 97.498 90 A2/m |
|
atom x y z occ Uiso |
|
Ca(1) .258 1/2 .3392 .017 |
|
Ca(2) .1819 1/2 .1534 .017 |
|
FeX 1/2 .25 .25 .688 .012 |
|
AlX 1/2 .25 .25 .312 .012 |
|
FeY .2532 .250 .4956 .012 |
|
Si(1) .049 0 .0977 .006 |
|
Si(2) .168 0 .2479 .006 |
|
Si(3) .468 0 .4040 .006 |
|
O(1) .132 .233 .0793 .013 |
|
O(2) .269 .224 .2458 .013 |
|
O(3) .370 .228 .4102 .013 |
|
O(4) .123 1/2 .443 .013 |
|
OH(5) .116 0 .452 .013 |
|
O(6) .373 1/2 .043 .013 |
|
OH(7) .388 0 .035 .013 |
|
O(8) .038 0 .1811 .013 |
|
O(9) .464 1/2 .1718 .013 |
|
OH(10) .070 0 .3138 .013 |
|
OH(11) .509 1/2 .322 .013 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Macfallite |
|
Nagashima M, Rahmoun N S, Alekseev E V, Geiger C A, Armbruster T, Akasaka M |
| |
American Mineralogist 93 (2008) 1851-1857 |
|
Crystal chemistry of macfallite: Relationships to sursassite and pumpellyite |
|
Locality: Manganese Lake, Copper Harbor, Keweenaw County, Michigan |
|
_database_code_amcsd 0004767 |
|
8.959 6.072 10.218 90 110.75 90 P2_1/m |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca1 .1670 .25 .3134 .0095 .0076 .0116 .0084 0 .0018 0 |
|
Ca2 .2949 .25 .6813 .0096 .0119 .0105 .0081 0 .0057 0 |
|
MnMn1 .5 0 .5 .837 .0075 .0061 .0102 .0066 .0002 .0027 -.0002 |
|
AlMn1 .5 0 .5 .09 .0075 .0061 .0102 .0066 .0002 .0027 -.0002 |
|
MgMn1 .5 0 .5 .03 .0075 .0061 .0102 .0066 .0002 .0027 -.0002 |
|
CuMn1 .5 0 .5 .01 .0075 .0061 .0102 .0066 .0002 .0027 -.0002 |
|
VMn1 .5 0 .5 .003 .0075 .0061 .0102 .0066 .0002 .0027 -.0002 |
|
MnMn2 .5 0 0 .837 .0057 .0047 .0070 .0062 .0005 .0029 .0007 |
|
AlMn2 .5 0 0 .09 .0057 .0047 .0070 .0062 .0005 .0029 .0007 |
|
MgMn2 .5 0 0 .03 .0057 .0047 .0070 .0062 .0005 .0029 .0007 |
|
CuMn2 .5 0 0 .01 .0057 .0047 .0070 .0062 .0005 .0029 .0007 |
|
VMn2 .5 0 0 .003 .0057 .0047 .0070 .0062 .0005 .0029 .0007 |
|
MnMn3 0 .5 0 .837 .0071 .0048 .0087 .0078 -.0005 .0022 -.0007 |
|
AlMn3 0 .5 0 .09 .0071 .0048 .0087 .0078 -.0005 .0022 -.0007 |
|
MgMn3 0 .5 0 .03 .0071 .0048 .0087 .0078 -.0005 .0022 -.0007 |
|
CuMn3 0 .5 0 .01 .0071 .0048 .0087 .0078 -.0005 .0022 -.0007 |
|
VMn3 0 .5 0 .003 .0071 .0048 .0087 .0078 -.0005 .0022 -.0007 |
|
Si1 .3080 .75 .1891 .0087 .0056 .0113 .0098 0 .0035 0 |
|
Si2 .2074 .75 .8040 .0078 .0052 .0104 .0087 0 .0034 0 |
|
Si3 .1630 .75 .4982 .0071 .0081 .0074 .0069 0 .0040 0 |
|
O1 .2585 .5212 .4988 .0094 .0106 .009 .0106 .000 .0064 -.002 |
|
O2 .1937 .5340 .1622 .0106 .0087 .013 .0087 .001 .0010 -.001 |
|
O3 .3153 .5289 .8358 .0099 .0080 .012 .0080 .0020 .0011 .000 |
|
O4 .4213 .75 .0929 .0174 .006 .033 .013 0 .004 0 |
|
O5 .4444 .75 .3485 .0112 .007 .012 .014 0 .003 0 |
|
O6 .0866 .25 .9348 .0101 .011 .008 .014 0 .007 0 |
|
O7 .4395 .25 .3806 .0115 .006 .014 .015 0 .003 0 |
|
O8 .0726 .75 .8761 .0106 .007 .015 .013 0 .006 0 |
|
O9 .0999 .75 .6326 .0099 .008 .014 .009 0 .005 0 |
|
O10 -.0071 .75 .3610 .0120 .012 .021 .003 0 .004 0 |
|
O11 .3983 .25 .0631 .0168 .007 .025 .019 0 .006 0 |
|
H6 .2032 .25 .978 .05 |
|
H10 -.002 .75 .2666 .05 |
|
H11 .405 .25 .1609 .05 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Clinozoisite |
|
Nagashima M, Geiger C A, Akasaka M |
| |
American Mineralogist 94 (2009) 1351-1360 |
|
A crystal-chemical investigation of clinozoisite synthesized |
|
along the join Ca2Al3Si3O12(OH)-Ca2Al2CrSi3O12(OH) |
|
Locality: synthetic |
|
Note: T = 700 C, P = 1.2 GPa |
|
_database_code_amcsd 0004979 |
|
8.8889 5.6058 10.1513 90 115.284 90 P2_1/m |
|
atom x y z occ Biso |
|
Ca1 .7615 .75 .1558 .76 |
|
Ca2 .6045 .75 .4237 .92 |
|
AlM1 0 0 0 .75 .51 |
|
CrM1 0 0 0 .25 .51 |
|
AlM2 0 0 .5 .43 |
|
AlM3 .2909 .25 .2192 .63 .42 |
|
CrM3 .2909 .25 .2192 .37 .42 |
|
Si1 .3346 .75 .0440 .41 |
|
Si2 .6811 .25 .2744 .48 |
|
Si3 .1847 .75 .3225 .42 |
|
O1 .2358 .992 .0432 .70 |
|
O2 .305 .981 .349 .63 |
|
O3 .790 .015 .3466 .79 |
|
O4 .054 .25 .136 .6 |
|
O5 .043 .75 .153 .6 |
|
O6 .066 .75 .405 .5 |
|
O7 .518 .75 .177 .6 |
|
O8 .514 .25 .300 .9 |
|
O9 .639 .25 .106 1.0 |
|
O10 .076 .25 .418 .7 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Clinozoisite |
|
Nagashima M, Geiger C A, Akasaka M |
| |
American Mineralogist 94 (2009) 1351-1360 |
|
A crystal-chemical investigation of clinozoisite synthesized |
|
along the join Ca2Al3Si3O12(OH)-Ca2Al2CrSi3O12(OH) |
|
Note: T = 700 C, P = 1.2 GPa |
|
Locality: synthetic |
|
_database_code_amcsd 0004980 |
|
8.8859 5.6006 10.1500 90 115.322 90 P2_1/m |
|
atom x y z occ Biso |
|
Ca1 .7612 .75 .1561 .76 |
|
Ca2 .6090 .75 .4248 .92 |
|
AlM1 0 0 0 .78 .51 |
|
CrM1 0 0 0 .22 .51 |
|
AlM2 0 0 .5 .43 |
|
AlM3 .2889 .25 .2225 .72 .42 |
|
CrM3 .2889 .25 .2225 .28 .42 |
|
Si1 .3392 .75 .0463 .41 |
|
Si2 .6779 .25 .2753 .48 |
|
Si3 .1816 .75 .3191 .42 |
|
O1 .2390 .998 .0459 .70 |
|
O2 .3050 .980 .3514 .63 |
|
O3 .7867 .010 .3425 .79 |
|
O4 .0569 .25 .138 .6 |
|
O5 .041 .75 .142 .6 |
|
O6 .066 .75 .403 .5 |
|
O7 .520 .75 .181 .6 |
|
O8 .515 .25 .299 .9 |
|
O9 .636 .25 .107 1.0 |
|
O10 .073 .25 .417 .7 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Clinozoisite |
|
Nagashima M, Geiger C A, Akasaka M |
| |
American Mineralogist 94 (2009) 1351-1360 |
|
A crystal-chemical investigation of clinozoisite synthesized |
|
along the join Ca2Al3Si3O12(OH)-Ca2Al2CrSi3O12(OH) |
|
Locality: synthetic |
|
Note: T = 600 C, P = 1.2 GPa |
|
_database_code_amcsd 0004981 |
|
8.8814 5.6022 10.1480 90 115.320 90 P2_1/m |
|
atom x y z occ Biso |
|
Ca1 .7602 .75 .1533 .76 |
|
Ca2 .6072 .75 .4254 .92 |
|
AlM1 0 0 0 .79 .51 |
|
CrM1 0 0 0 .21 .51 |
|
AlM2 0 0 .5 .43 |
|
AlM3 .2902 .25 .2224 .72 .42 |
|
CrM3 .2902 .25 .2224 .28 .42 |
|
Si1 .3374 .75 .0486 .41 |
|
Si2 .6801 .25 .2747 .48 |
|
Si3 .1833 .75 .3187 .42 |
|
O1 .2336 .995 .0432 .70 |
|
O2 .3042 .985 .3535 .63 |
|
O3 .7846 .012 .3435 .79 |
|
O4 .052 .25 .137 .6 |
|
O5 .0423 .75 .145 .6 |
|
O6 .062 .75 .401 .5 |
|
O7 .520 .75 .1775 .6 |
|
O8 .517 .25 .301 .9 |
|
O9 .639 .25 .107 1.0 |
|
O10 .073 .25 .4187 .7 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Clinozoisite |
|
Nagashima M, Geiger C A, Akasaka M |
| |
American Mineralogist 94 (2009) 1351-1360 |
|
A crystal-chemical investigation of clinozoisite synthesized |
|
along the join Ca2Al3Si3O12(OH)-Ca2Al2CrSi3O12(OH) |
|
Locality: synthetic |
|
Note: T = 700 C, P = 1.2 GPa |
|
_database_code_amcsd 0004982 |
|
8.8806 5.5973 10.1465 90 115.312 90 P2_1/m |
|
atom x y z occ Biso |
|
Ca1 .7631 .75 .1550 .76 |
|
Ca2 .6101 .75 .4260 .92 |
|
AlM1 0 0 0 .88 .51 |
|
CrM1 0 0 0 .12 .51 |
|
AlM2 0 0 .5 .43 |
|
AlM3 .2908 .25 .2208 .84 .42 |
|
CrM3 .2908 .25 .2208 .16 .42 |
|
Si1 .3359 .75 .0478 .41 |
|
Si2 .6799 .25 .2729 .48 |
|
Si3 .1801 .75 .3164 .42 |
|
O1 .2350 .999 .0421 .70 |
|
O2 .2989 .986 .3485 .63 |
|
O3 .7915 .019 .3449 .79 |
|
O4 .051 .25 .134 .6 |
|
O5 .040 .75 .141 .6 |
|
O6 .064 .75 .406 .5 |
|
O7 .521 .75 .179 .6 |
|
O8 .512 .25 .297 .9 |
|
O9 .641 .25 .109 1.0 |
|
O10 .076 .25 .420 .7 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Andradite |
|
Armbruster T, Geiger C A |
| |
European Journal of Mineralogy 5 (1993) 59-71 |
|
Andradite crystal chemistry, dynamic X-site disorder |
|
and structural strain in silicate garnets |
|
Sample: T = 100K |
|
_database_code_amcsd 0006469 |
|
12.051 12.051 12.051 90 90 90 Ia-3d |
|
atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca 0 1/4 1/8 .206 .00297 .00297 .0019 .0006 0 0 |
|
Fe 0 0 0 .112 .00142 .00142 .00142 -.00008 -.00008 -.00008 |
|
Si 3/8 0 1/4 .148 .0015 .0021 .0021 0 0 0 |
|
O .03914 .04895 .65534 .253 .0033 .0035 .0028 .0001 -.0007 .0004 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Andradite |
|
Armbruster T, Geiger C A |
| |
European Journal of Mineralogy 5 (1993) 59-71 |
|
Andradite crystal chemistry, dynamic X-site disorder |
|
and structural strain in silicate garnets |
|
Sample: T = 200K |
|
_database_code_amcsd 0006470 |
|
12.056 12.056 12.056 90 90 90 Ia-3d |
|
atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca 0 1/4 1/8 .306 .00445 .00445 .00271 .00097 0 0 |
|
Fe 0 0 0 .189 .00240 .00240 .00240 .00003 .00003 .00003 |
|
Si 3/8 0 1/4 .207 .0024 .0021 .0021 0 0 0 |
|
O .03917 .04873 .65527 .327 .0043 .0045 .0034 .0002 -.0008 .0004 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Andradite |
|
Armbruster T, Geiger C A |
| |
European Journal of Mineralogy 5 (1993) 59-71 |
|
Andradite crystal chemistry, dynamic X-site disorder |
|
and structural strain in silicate garnets |
|
Sample: T = 293K |
|
_database_code_amcsd 0006471 |
|
12.063 12.063 12.063 90 90 90 Ia-3d |
|
atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca 0 1/4 1/8 .433 .00631 .00631 .00382 .00130 0 0 |
|
Fe 0 0 0 .267 .00358 .00358 .00358 -.00007 -.00007 -.00007 |
|
Si 3/8 0 1/4 .267 .0031 .0035 .0035 0 0 0 |
|
O .03934 .0486 .65534 .425 .0053 .0064 .0045 .0004 -.001 .0006 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Andradite |
|
Armbruster T, Geiger C A |
| |
European Journal of Mineralogy 5 (1993) 59-71 |
|
Andradite crystal chemistry, dynamic X-site disorder |
|
and structural strain in silicate garnets |
|
Sample: T = 350K |
|
_database_code_amcsd 0006472 |
|
12.068 12.068 12.068 90 90 90 Ia-3d |
|
atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca 0 1/4 1/8 .475 .00707 .00707 .0039 .0014 0 0 |
|
Fe 0 0 0 .310 .00392 .00392 .00392 -.00007 -.00007 -.00007 |
|
Si 3/8 0 1/4 .286 .0033 .0038 .0038 0 0 0 |
|
O .03926 .04861 .65535 .440 .0056 .0069 .0046 .0002 -.0008 .0004 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Andradite |
|
Armbruster T, Geiger C A |
| |
European Journal of Mineralogy 5 (1993) 59-71 |
|
Andradite crystal chemistry, dynamic X-site disorder |
|
and structural strain in silicate garnets |
|
Sample: T = 500K |
|
_database_code_amcsd 0006473 |
|
12.081 12.081 12.081 90 90 90 Ia-3d |
|
atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca 0 1/4 1/8 .72 .0105 .0105 .0061 .0019 0 0 |
|
Fe 0 0 0 .532 .00674 .00674 .00674 -.0002 -.0002 -.0002 |
|
Si 3/8 0 1/4 .48 .0056 .0063 .0063 0 0 0 |
|
O .0395 .0484 .6553 .68 .0091 .0095 .0073 .0008 -.0006 .0001 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pyrope |
|
Armbruster T, Geiger C A |
| |
European Journal of Mineralogy 5 (1993) 59-71 |
|
Andradite crystal chemistry, dynamic X-site disorder |
|
and structural strain in silicate garnets |
|
Sample: T = 500K |
|
_database_code_amcsd 0006474 |
|
11.476 11.476 11.476 90 90 90 Ia-3d |
|
atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg 0 1/4 1/8 1.062 .0167 .0167 .0071 .0050 0 0 |
|
Al 0 0 0 .382 .00484 .00484 .00484 -.00001 -.00001 -.00001 |
|
Si 3/8 0 1/4 .332 .00364 .00449 .00449 0 0 0 |
|
O .03304 .05004 .6542 .570 .00719 .00916 .00533 .00128 -.00185 -.00029 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Zircon |
|
Kolesov B A, Geiger C A, Armbruster T |
| |
European Journal of Mineralogy 13 (2001) 939-948 |
|
The dynamic properties of zircon studied by single-crystal X-ray |
|
diffraction and Raman spectroscopy |
|
_database_code_amcsd 0006906 |
|
6.6039 6.6039 5.9783 90 90 90 *I4_1/amd |
|
0 -.25 .125 |
|
atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Zr 0 3/4 1/8 .303 .00364 .00364 .00427 0 0 0 |
|
Si 0 3/4 5/8 .319 .00402 .00402 .0041 0 0 0 |
|
O 0 .06586 .19533 .518 .0093 .0045 .0058 0 0 -.0008 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Almandine |
|
Geiger C A, Armbruster T, Lager G A, Jiang K, Lottermoser W, Amthauer G |
| |
Physics and Chemistry of Minerals 19 (1992) 121-126 |
|
A combined temperature dependent 57Fe Mossbauer and single crystal |
|
X-ray diffraction study of synthetic almandine: evidence for the |
|
Gol'danskii-Karyagin Effect |
|
Sample: T = 100 K |
|
_database_code_amcsd 0007689 |
|
11.512 11.512 11.512 90 90 90 Ia-3d |
|
atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Fe 0 .25 .125 .215 .00335 .00335 .00129 .00026 0 0 |
|
Al 0 0 0 .119 .00151 .00151 .00151 .00006 .00006 .00006 |
|
Si .375 0 .25 .107 .0012 .00141 .00141 0 0 0 |
|
O .03395 .04943 .65268 .221 .0028 .0032 .0024 .0006 -.0007 -.0001 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Almandine |
|
Geiger C A, Armbruster T, Lager G A, Jiang K, Lottermoser W, Amthauer G |
| |
Physics and Chemistry of Minerals 19 (1992) 121-126 |
|
A combined temperature dependent 57Fe Mossbauer and single crystal |
|
X-ray diffraction study of synthetic almandine: evidence for the |
|
Gol'danskii-Karyagin Effect |
|
Sample: T = 293 K (A) |
|
_database_code_amcsd 0007690 |
|
11.525 11.525 11.525 90 90 90 Ia-3d |
|
atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Fe 0 .25 .125 .462 .00747 .00747 .00261 .00088 0 0 |
|
Al 0 0 0 .211 .00267 .00267 .00267 .00014 .00014 .00014 |
|
Si .375 0 .25 .172 .0017 .00240 .00240 0 0 0 |
|
O .03401 .04901 .65278 .344 .0042 .0057 .0033 .0013 -.0013 -.0004 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Almandine |
|
Geiger C A, Armbruster T, Lager G A, Jiang K, Lottermoser W, Amthauer G |
| |
Physics and Chemistry of Minerals 19 (1992) 121-126 |
|
A combined temperature dependent 57Fe Mossbauer and single crystal |
|
X-ray diffraction study of synthetic almandine: evidence for the |
|
Gol'danskii-Karyagin Effect |
|
Sample: T = 293 K (B) |
|
_database_code_amcsd 0007691 |
|
11.525 11.525 11.525 90 90 90 Ia-3d |
|
atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Fe 0 .25 .125 .434 .00714 .00714 .00222 .00085 0 0 |
|
Al 0 0 0 .177 .00224 .00224 .00224 .0000 .0000 .0000 |
|
Si .375 0 .25 .153 .0014 .00219 .00219 0 0 0 |
|
O .03400 .04905 .65283 .306 .0034 .0052 .0030 .0012 -.0014 -.0001 |
|
|
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|
| |
|
Almandine |
|
Geiger C A, Armbruster T, Lager G A, Jiang K, Lottermoser W, Amthauer G |
| |
Physics and Chemistry of Minerals 19 (1992) 121-126 |
|
A combined temperature dependent 57Fe Mossbauer and single crystal |
|
X-ray diffraction study of synthetic almandine: evidence for the |
|
Gol'danskii-Karyagin Effect |
|
Sample: T = 420 K |
|
_database_code_amcsd 0007692 |
|
11.538 11.538 11.538 90 90 90 Ia-3d |
|
atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Fe 0 .25 .125 .681 .01089 .01089 .00409 .00130 0 0 |
|
Al 0 0 0 .281 .00356 .00356 .00356 .00008 .00008 .00008 |
|
Si .375 0 .25 .254 .00237 .00349 .00349 0 0 0 |
|
O .03413 .04887 .65279 .473 .0059 .0076 .0044 .0012 -.0016 -.0002 |
|
|
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|
| |
|
Almandine |
|
Geiger C A, Armbruster T, Lager G A, Jiang K, Lottermoser W, Amthauer G |
| |
Physics and Chemistry of Minerals 19 (1992) 121-126 |
|
A combined temperature dependent 57Fe Mossbauer and single crystal |
|
X-ray diffraction study of synthetic almandine: evidence for the |
|
Gol'danskii-Karyagin Effect |
|
Sample: T = 500 K |
|
_database_code_amcsd 0007693 |
|
11.546 11.546 11.546 90 90 90 Ia-3d |
|
atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Fe 0 .25 .125 .837 .01331 .01331 .00518 .00148 0 0 |
|
Al 0 0 0 .357 .00452 .00452 .00452 .00007 .00007 .00007 |
|
Si .375 0 .25 .314 .0033 .00430 .00430 0 0 0 |
|
O .03406 .04870 .65280 .559 .0066 .0094 .0053 .0014 -.0018 -.0002 |
|
|
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|
| |
|
Pumpellyite-(Al) |
| |
Artioli G, Geiger C A |
| |
Physics and Chemistry of Minerals 20 (1994) 443-453 |
|
The crystal chemistry of pumpellyite: An X-ray Rietveld |
|
refinement and 57Fe Mossbauer study |
|
Note: sample HR |
|
Locality: Hicks Ranch, California |
|
_database_code_amcsd 0007759 |
|
8.8193 5.9042 19.1138 90 97.433 90 A2/m |
|
atom x y z occ Uiso |
|
Si1 .0538 0 .0894 .021 |
|
Si2 .1642 0 .2485 .021 |
|
Si3 .4690 0 .4013 .021 |
|
AlX .5 .25 .25 .512 .022 |
|
FeX .5 .25 .25 .133 .022 |
|
MgX .5 .25 .25 .355 .022 |
|
AlY .2519 .245 .4959 .970 .022 |
|
FeY .2519 .245 .4959 .030 .022 |
|
Ca1 .2511 .5 .3370 .015 |
|
Ca2 .1904 .5 .1553 .014 |
|
O1 .1341 .229 .0711 .0165 |
|
O2 .2697 .222 .2448 .0165 |
|
O3 .3723 .228 .4198 .0165 |
|
O4 .129 .5 .4435 .0165 |
|
OH5 .130 0 .4533 .0165 |
|
O6 .366 .5 .0447 .0165 |
|
OH7 .370 0 .0344 .0165 |
|
O8 .037 0 .1771 .0165 |
|
O9 .480 .5 .1793 .0165 |
|
OH10 .063 0 .3146 .0165 |
|
OH11 .502 .5 .3175 .0165 |
|
|
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|
| |
|
Pumpellyite-(Mg) |
|
Artioli G, Geiger C A |
| |
Physics and Chemistry of Minerals 20 (1994) 443-453 |
|
The crystal chemistry of pumpellyite: An X-ray Rietveld |
|
refinement and 57Fe Mossbauer study |
|
Note: sample K1 |
|
Locality: Keweenawan, Michigan |
|
_database_code_amcsd 0007760 |
|
8.8192 5.9192 19.1274 90 97.446 90 A2/m |
|
atom x y z occ Uiso |
|
Si1 .0508 0 .0909 .008 |
|
Si2 .1672 0 .2489 .008 |
|
Si3 .4645 0 .4014 .008 |
|
AlX .5 .25 .25 .50 .023 |
|
FeX .5 .25 .25 .13 .023 |
|
MgX .5 .25 .25 .373 .023 |
|
AlY .2541 .242 .4976 .886 .023 |
|
FeY .2541 .242 .4976 .114 .023 |
|
Ca1 .2474 .5 .3388 .015 |
|
Ca2 .1878 .5 .1554 .014 |
|
O1 .1335 .224 .0721 .0104 |
|
O2 .2679 .225 .2417 .0104 |
|
O3 .3736 .220 .4168 .0104 |
|
O4 .136 .5 .4453 .0104 |
|
OH5 .128 0 .4568 .0104 |
|
O6 .368 .5 .0458 .0104 |
|
OH7 .370 0 .0368 .0104 |
|
O8 .035 0 .1730 .0104 |
|
O9 .485 .5 .1772 .0104 |
|
OH10 .070 0 .3135 .0104 |
|
OH11 .501 .5 .3122 .0104 |
|
|
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|
| |
|
Pumpellyite-(Fe2+) |
| |
Artioli G, Geiger C A |
| |
Physics and Chemistry of Minerals 20 (1994) 443-453 |
|
The crystal chemistry of pumpellyite: An X-ray Rietveld |
|
refinement and 57Fe Mossbauer study |
|
Note: sample BU |
|
Locality: Torrente Bulla, Italy |
|
_database_code_amcsd 0007761 |
|
8.8375 5.9520 19.1812 90 97.461 90 A2/m |
|
atom x y z occ Uiso |
|
Si1 .0475 0 .0905 .019 |
|
Si2 .1646 0 .2495 .019 |
|
Si3 .4645 0 .4007 .019 |
|
AlX .5 .25 .25 .425 .029 |
|
FeX .5 .25 .25 .253 .029 |
|
MgX .5 .25 .25 .322 .029 |
|
AlY .2524 .246 .4949 .706 .029 |
|
FeY .2524 .246 .4949 .294 .029 |
|
Ca1 .2494 .5 .3375 .023 |
|
Ca2 .1903 .5 .1550 .024 |
|
O1 .1343 .227 .0728 .0196 |
|
O2 .2609 .231 .2472 .0196 |
|
O3 .3663 .228 .4179 .0196 |
|
O4 .134 .5 .4461 .0196 |
|
OH5 .130 0 .4579 .0196 |
|
O6 .370 .5 .0448 .0196 |
|
OH7 .378 0 .0369 .0196 |
|
O8 .042 0 .1801 .0196 |
|
O9 .480 .5 .1780 .0196 |
|
OH10 .074 0 .3200 .0196 |
|
OH11 .511 .5 .3162 .0196 |
|
|
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View JMOL 3-D Structure
|
| |
|
CoMgSiO4 |
| |
Rinaldi R, Gatta G D, Artioli G, Knight K S, Geiger C A |
| |
Physics and Chemistry of Minerals 32 (2005) 655-664 |
|
Crystal chemistry, cation ordering and thermoelastic |
|
behavior of CoMgSiO4 olivine at high temperature |
|
as studied by in situ neutron powder diffraction |
|
Sample: T = 20 C |
|
_database_code_amcsd 0009012 |
|
4.77572 10.27159 6.00235 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
Co1 0 0 0 .698 .00278 |
|
Mg1 0 0 0 .302 .00278 |
|
Co2 .9912 .27708 .25 .302 .00507 |
|
Mg2 .9912 .27708 .25 .698 .00507 |
|
Si .42513 .09485 .25 .00385 |
|
O1 .76762 .09247 .25 .00556 |
|
O2 .21814 .44846 .25 .00542 |
|
O3 .27961 .16408 .03348 .00595 |
|
|
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View JMOL 3-D Structure
|
| |
|
CoMgSiO4 |
| |
Rinaldi R, Gatta G D, Artioli G, Knight K S, Geiger C A |
| |
Physics and Chemistry of Minerals 32 (2005) 655-664 |
|
Crystal chemistry, cation ordering and thermoelastic |
|
behavior of CoMgSiO4 olivine at high temperature |
|
as studied by in situ neutron powder diffraction |
|
Sample: T = 300 C |
|
_database_code_amcsd 0009013 |
|
4.78873 10.30879 6.02484 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
Co1 0 0 0 .684 .00868 |
|
Mg1 0 0 0 .316 .00868 |
|
Co2 .9899 .27732 .25 .316 .00886 |
|
Mg2 .9899 .27732 .25 .684 .00886 |
|
Si .4256 .09517 .25 .00635 |
|
O1 .7667 .09342 .25 .01082 |
|
O2 .2163 .44893 .25 .01067 |
|
O3 .27897 .16389 .03391 .01111 |
|
|
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View JMOL 3-D Structure
|
| |
|
CoMgSiO4 |
| |
Rinaldi R, Gatta G D, Artioli G, Knight K S, Geiger C A |
| |
Physics and Chemistry of Minerals 32 (2005) 655-664 |
|
Crystal chemistry, cation ordering and thermoelastic |
|
behavior of CoMgSiO4 olivine at high temperature |
|
as studied by in situ neutron powder diffraction |
|
Sample: T = 600 C |
|
_database_code_amcsd 0009014 |
|
4.80159 10.34656 6.04592 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
Co1 0 0 0 .690 .01287 |
|
Mg1 0 0 0 .310 .01287 |
|
Co2 .9880 .27787 .25 .310 .01358 |
|
Mg2 .9880 .27787 .25 .690 .01358 |
|
Si .4257 .09582 .25 .01001 |
|
O1 .7656 .09386 .25 .01497 |
|
O2 .2173 .44962 .25 .01623 |
|
O3 .27975 .16435 .03417 .01580 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
CoMgSiO4 |
| |
Rinaldi R, Gatta G D, Artioli G, Knight K S, Geiger C A |
| |
Physics and Chemistry of Minerals 32 (2005) 655-664 |
|
Crystal chemistry, cation ordering and thermoelastic |
|
behavior of CoMgSiO4 olivine at high temperature |
|
as studied by in situ neutron powder diffraction |
|
Sample: T = 800 C |
|
_database_code_amcsd 0009015 |
|
4.81065 10.37135 6.06168 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
Co1 0 0 0 .694 .01308 |
|
Mg1 0 0 0 .306 .01308 |
|
Co2 .9874 .28007 .25 .306 .01814 |
|
Mg2 .9874 .28007 .25 .694 .01814 |
|
Si .4250 .09449 .25 .01201 |
|
O1 .7643 .09452 .25 .01703 |
|
O2 .2178 .44985 .25 .01979 |
|
O3 .28001 .16484 .03481 .02008 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
CoMgSiO4 |
| |
Rinaldi R, Gatta G D, Artioli G, Knight K S, Geiger C A |
| |
Physics and Chemistry of Minerals 32 (2005) 655-664 |
|
Crystal chemistry, cation ordering and thermoelastic |
|
behavior of CoMgSiO4 olivine at high temperature |
|
as studied by in situ neutron powder diffraction |
|
Sample: T = 1000 C |
|
_database_code_amcsd 0009016 |
|
4.82045 10.39863 6.07821 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
Co1 0 0 0 .659 .01773 |
|
Mg1 0 0 0 .341 .01773 |
|
Co2 .9875 .27961 .25 .341 .02268 |
|
Mg2 .9875 .27961 .25 .659 .02268 |
|
Si .4249 .09516 .25 .01518 |
|
O1 .7640 .09441 .25 .02242 |
|
O2 .2171 .45040 .25 .02325 |
|
O3 .2801 .16480 .03503 .02233 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
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