|
Omphacite |
 |
McCormick T C |
 |
American Mineralogist 71 (1986) 1434-1440 |
|
Crystal-chemical aspects of nonstoichiometric pyroxenes |
|
Sample: Full-occupancy model |
|
_database_code_amcsd 0001054 |
|
9.501 8.654 5.238 90 107.23 90 C2/c |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Fe1 0 .9054 .25 .069 .0012 .0016 .0039 0 .0005 0 |
|
Al1 0 .9054 .25 .931 .0012 .0016 .0039 0 .0005 0 |
|
Ca2 0 .3009 .25 .229 .0031 .0020 .0056 0 -.0003 0 |
|
Na2 0 .3009 .25 .770 .0031 .0020 .0056 0 -.0003 0 |
|
Si .2895 .093 .2283 .0009 .0014 .0030 -.0001 .0007 -.0002 |
|
O1 .1104 .0779 .1309 .0011 .0029 .0078 .0002 .0009 -.0005 |
|
O2 .3608 .2601 .3005 .0028 .0018 .0080 -.0004 .0012 -.0006 |
|
O3 .3529 .0108 .0034 .0015 .0028 .0048 .0001 .0010 -.0011 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Omphacite |
|
McCormick T C |
|
American Mineralogist 71 (1986) 1434-1440 |
|
Crystal-chemical aspects of nonstoichiometric pyroxenes |
|
Sample: Vacancy model I |
|
_database_code_amcsd 0001055 |
|
9.501 8.654 5.238 90 107.23 90 C2/c |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Fe1 0 .90540 .25 .082 .00120 .00161 .0039 0 .00053 0 |
|
Al1 0 .90540 .25 .758 .00120 .00161 .0039 0 .00053 0 |
|
Mg1 0 .90540 .25 .136 .00120 .00161 .0039 0 .00053 0 |
|
Ca2 0 .30090 .25 .286 .00313 .00204 .0056 0 -.00031 0 |
|
Mg2 0 .30090 .25 .069 .00313 .00204 .0056 0 -.00031 0 |
|
Na2 0 .30090 .25 .602 .00313 .00204 .0056 0 -.00031 0 |
|
Si .28947 .09297 .22831 .00094 .00137 .0030 -.00006 .00065 -.00017 |
|
O1 .11043 .0779 .1309 .00106 .0029 .0078 .00016 .0009 -.0005 |
|
O2 .3608 .2601 .3005 .00279 .00183 .0080 -.00045 .0012 -.0006 |
|
O3 .35291 .0108 .0034 .00146 .0028 .0048 .00012 .0010 -.0011 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Omphacite |
|
McCormick T C |
|
American Mineralogist 71 (1986) 1434-1440 |
|
Crystal-chemical aspects of nonstoichiometric pyroxenes |
|
Sample: Vacancy model II |
|
_database_code_amcsd 0001056 |
|
9.501 8.654 5.238 90 107.23 90 C2/c |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Fe1 0 .90540 .25 .063 .00120 .00161 .0039 0 .00053 0 |
|
Al1 0 .90540 .25 .758 .00120 .00161 .0039 0 .00053 0 |
|
Mg1 0 .90540 .25 .179 .00120 .00161 .0039 0 .00053 0 |
|
Fe2 0 .30090 .25 .019 .00313 .00204 .0056 0 -.00031 0 |
|
Ca2 0 .30090 .25 .286 .00313 .00204 .0056 0 -.00031 0 |
|
Mg2 0 .30090 .25 .026 .00313 .00204 .0056 0 -.00031 0 |
|
Na2 0 .30090 .25 .602 .0031 .00204 .0056 0 -.00031 0 |
|
Si .28947 .09297 .22831 .00094 .00137 .0030 -.00006 .00065 -.00017 |
|
O1 .11043 .0779 .1309 .00106 .0029 .0078 .00016 .0009 -.0005 |
|
O2 .3608 .2601 .3005 .00279 .00183 .0080 -.00045 .0012 -.0006 |
|
O3 .35291 .0108 .0034 .00146 .0028 .0048 .00012 .0010 -.0011 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Sanidine-high |
| |
Scambos T A, Smyth J R, McCormick T C |
|
American Mineralogist 72 (1987) 973-978 |
|
Crystal-structure refinement of high sanidine from the upper mantle |
|
_database_code_amcsd 0001125 |
|
8.595 13.028 7.175 90 115.94 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 .28660 0 .1380 .0068 .00369 .0150 0 .0038 0 |
|
Al1 .00991 .18560 .22381 .266 .00442 .00112 .0054 -.00038 .00262 -.00019 |
|
Si1 .00991 .18560 .22381 .734 .00442 .00112 .0054 -.00038 .00262 -.00019 |
|
Al2 .71075 .11813 .34438 .234 .00435 .00074 .0062 -.00010 .00235 .0000 |
|
Si2 .71075 .11813 .34438 .766 .00435 .00074 .0062 -.00010 .00235 .0000 |
|
OA1 0 .1470 0 .0101 .00174 .0088 0 .0047 0 |
|
OA2 .6400 0 .2849 .0075 .00123 .0117 0 .0022 0 |
|
OB .8302 .1476 .2269 .0083 .00313 .0121 -.0007 .0057 -.0000 |
|
OC .0351 .3105 .2569 .0071 .00156 .0108 -.0002 .0035 -.0005 |
|
OD .1789 .1265 .4038 .0078 .00192 .0082 .0003 .0023 .0001 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Spessartine |
|
Smyth J R, Madel R E, McCormick T C, Munoz J L, Rossman G R |
|
American Mineralogist 75 (1990) 314-318 |
|
Crystal-structure refinement of a F-bearing spessartine garnet |
|
_database_code_amcsd 0001299 |
|
11.628 11.628 11.628 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) |
|
Mn .125 0 .25 .89 .00066 .00124 .00124 0 0 .00022 |
|
Fe .125 0 .25 .09 .00066 .00124 .00124 0 0 .00022 |
|
Ca .125 0 .25 .02 .00066 .00124 .00124 0 0 .00022 |
|
Al 0 0 0 .94 .00076 .00076 .00076 -.000076 -.000076 -.000076 |
|
Fe 0 0 0 .06 .00076 .00076 .00076 -.000076 -.000076 -.000076 |
|
Si .375 0 .25 .90 .00083 .00061 .00061 0 0 0 |
|
Al .375 0 .25 .05 .00083 .00061 .00061 0 0 0 |
|
O .0336 .0481 .6520 .89 .00132 .00114 .00096 -.00002 -.00004 -.00014 |
|
F .0336 .0481 .6520 .08 .00132 .00114 .00096 -.00002 -.00004 -.00014 |
|
OH .0336 .0481 .6520 .03 .00132 .00114 .00096 -.00002 -.00004 -.00014 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Olivine |
| |
McCormick T C, Smyth J R, Lofgren G E |
| |
Physics and Chemistry of Minerals 14 (1987) 368-372 |
|
Site occupancies of minor elements in synthetic olivines as |
|
determined by channeling-enhanced X-ray emission |
|
Locality: sample from San Carlos, Arizona |
|
_database_code_amcsd 0007438 |
|
4.7641 10.2269 5.9952 90 90 90 Pbnm |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
FeM1 0 0 0 .097 .0035 .00122 .00232 .00001 -.00037 -.00040 |
|
MgM1 0 0 0 .903 .0035 .00122 .00232 .00001 -.00037 -.00040 |
|
FeM2 .99000 .27770 .25 .093 .0049 .00082 .00278 .00011 0 0 |
|
MgM2 .99000 .27770 .25 .907 .0049 .00082 .00278 .00011 0 0 |
|
Si .42649 .09432 .25 .0020 .00069 .00193 .00004 0 0 |
|
O1 .7661 .09172 .25 .0027 .00131 .0029 .00022 0 0 |
|
O2 .2206 .44764 .25 .0044 .00074 .0034 .00004 0 0 |
|
O3 .2783 .16309 .0337 .0040 .00120 .0030 .00000 -.0002 .00048 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
Multiple datasets can be concatenated into a single downloadable file by
selecting the datasets and then hitting the "Download Selected Data" button.
