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Grossular |
 |
Allen F M, Buseck P R |
 |
American Mineralogist 73 (1988) 568-584 |
|
XRD, FTIR, and TEM studies of optically anisotropic grossular garnets |
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Sample: before heating |
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Note: Data was obtained from the ICSD |
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11.845 11.858 11.846 90 90 90 I-1 |
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atom x y z occ Uiso |
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Ca1 .1251 .0001 .2499 .84 .0079 |
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Fe1 .1251 .0001 .2499 .16 .0079 |
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Ca2 .625 0 .25 .8 .0079 |
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Fe2 .625 0 .25 .2 .0079 |
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Ca3 .0001 .25 .125 .9 .008 |
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Fe3 .0001 .25 .125 .1 .008 |
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Ca4 .5 .75 .125 .77 .0084 |
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Fe4 .5 .75 .125 .23 .0084 |
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Ca5 .25 .125 0 .77 .0081 |
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Fe5 .25 .125 0 .23 .0081 |
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Ca6 .25 .625 0 .87 .0078 |
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Fe6 .25 .625 0 .13 .0078 |
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Al1 0 0 0 .86 .0075 |
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Fe7 0 0 0 .14 .0075 |
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Al2 .5 0 0 .81 .0067 |
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Fe8 .5 0 0 .19 .0067 |
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Al3 .25 .25 .25 .0064 |
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Al4 .75 .25 .25 .85 .0067 |
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Fe9 .75 .25 .25 .15 .0067 |
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Al5 0 .5 0 .93 .007 |
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Fe10 0 .5 0 .07 .007 |
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Al6 .5 .5 0 .84 .0073 |
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Fe11 .5 .5 0 .16 .0073 |
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Al7 .25 .75 .25 .85 .007 |
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Fe12 .25 .75 .25 .15 .007 |
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Al8 .75 .75 .25 .88 .0061 |
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Fe13 .75 .75 .25 .12 .0061 |
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Si1 .375 .0001 .2502 .0063 |
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Si2 .8751 .0001 .2499 .0062 |
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Si3 .0001 .75 .1249 .0066 |
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Si4 .4999 .25 .125 .0066 |
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Si5 .2499 .3749 .0002 .0064 |
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Si6 .7503 .125 0 .0064 |
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O1 .5383 .5457 .1516 .0081 |
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O2 .0379 .4545 .1512 .0084 |
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O3 .9018 .2957 .2882 .0085 |
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O4 .4016 .7042 .2883 .0089 |
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O5 .6519 .0382 .046 .0083 |
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O6 .1512 .962 .0456 .0085 |
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O7 .7043 .7118 .0982 .0084 |
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O8 .2043 .288 .0987 .0085 |
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O9 .0457 .6516 .0382 .0087 |
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O10 .5458 .3485 .0383 .0084 |
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O11 .2121 .5984 .2042 .0077 |
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O12 .7116 .4016 .2041 .0086 |
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O13 .538 .4543 .3486 .0085 |
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O14 .0381 .5457 .3481 .0083 |
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O15 .0988 .2042 .2883 .0082 |
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O16 .5982 .7958 .2882 .0086 |
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O17 .8486 .5386 .0457 .0086 |
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O18 .3483 .4618 .0461 .0087 |
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O19 .2957 .7888 .0984 .0086 |
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O20 .796 .2116 .0982 .0087 |
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O21 .4539 .152 .0385 .0087 |
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O22 .9542 .8486 .0385 .0084 |
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O23 .712 .5981 .2961 .0086 |
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O24 .2117 .4015 .2954 .0087 |
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|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Grossular |
|
Allen F M, Buseck P R |
|
American Mineralogist 73 (1988) 568-584 |
|
XRD, FTIR, and TEM studies of optically anisotropic grossular garnets |
|
Sample: after heating |
|
Note: Data was obtained from the ICSD |
|
11.837 11.840 11.836 90.01 89.98 90 I-1 |
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atom x y z occ Uiso |
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Ca1 .125 0 .25 .85 .0076 |
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Fe1 .125 0 .25 .15 .0076 |
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Ca2 .6249 0 .25 .86 .0075 |
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Fe2 .6249 0 .25 .14 .0075 |
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Ca3 .0001 .2499 .1251 .84 .0076 |
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Fe3 .0001 .2499 .1251 .16 .0076 |
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Ca4 .5 .75 .1251 .81 .0078 |
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Fe4 .5 .75 .1251 .19 .0078 |
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Ca5 .25 .125 .0001 .78 .0078 |
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Fe5 .25 .125 .0001 .22 .0078 |
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Ca6 .25 .625 .0001 .81 .0076 |
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Fe6 .25 .625 .0001 .19 .0076 |
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Al1 0 0 0 .88 .0064 |
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Fe7 0 0 0 .12 .0064 |
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Al2 .5 0 0 .87 .0067 |
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Fe8 .5 0 0 .13 .0067 |
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Al3 .25 .25 .25 .9 .0061 |
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Fe9 .25 .25 .25 .1 .0061 |
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Al4 .75 .25 .25 .91 .0061 |
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Fe10 .75 .25 .25 .09 .0061 |
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Al5 0 .5 0 .87 .0068 |
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Fe11 0 .5 0 .13 .0068 |
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Al6 .5 .5 0 .9 .006 |
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Fe12 .5 .5 0 .1 .006 |
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Al7 .25 .75 .25 .89 .0061 |
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Fe13 .25 .75 .25 .11 .0061 |
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Al8 .75 .75 .25 .9 .0057 |
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Fe14 .75 .75 .25 .1 .0057 |
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Si1 .3751 0 .25 .006 |
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Si2 .8751 0 .2501 .006 |
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Si3 .0001 .7499 .1251 .006 |
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Si4 .5001 .2499 .1251 .006 |
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Si5 .25 .3751 -.0001 .0058 |
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Si6 .7501 .125 .0001 .0058 |
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O1 .5384 .5457 .1516 .0078 |
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O2 .0382 .4544 .1515 .0075 |
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O3 .9017 .2957 .2878 .0079 |
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O4 .4017 .7042 .2883 .0081 |
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O5 .6516 .0382 .0457 .0077 |
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O6 .1516 .9619 .0461 .0081 |
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O7 .7041 .7119 .0981 .0081 |
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O8 .2042 .2882 .0982 .0083 |
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O9 .0458 .6515 .0384 .0079 |
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O10 .546 .3484 .0383 .0076 |
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O11 .2118 .5985 .2041 .0076 |
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O12 .7116 .4014 .2041 .0078 |
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O13 .5382 .4541 .3482 .0082 |
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O14 .038 .5458 .3483 .008 |
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O15 .0983 .2043 .2879 .0082 |
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O16 .5983 .7958 .2878 .008 |
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O17 .8483 .5383 .0454 .0082 |
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O18 .3481 .4618 .0456 .008 |
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O19 .2957 .7883 .0984 .0084 |
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O20 .7958 .2118 .0983 .0079 |
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O21 .4542 .1515 .0381 .0081 |
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O22 .9542 .8484 .038 .008 |
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O23 .7115 .5984 .2958 .0074 |
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O24 .2119 .4016 .2959 .0078 |
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|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
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Proustite |
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Allen S |
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Phase Transition 6 (1985) 1-24 |
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Phase transitions in proustite I. Structural studies |
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Sample: T = 35 K |
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10.767 10.767 8.713 90 90 120 R3c |
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atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Ag .2483 .2980 .2194 2.84 .008166 .009029 .006454 .009345 .003908 -.000708 |
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As 0 0 0 1.10 |
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S .2129 .0926 .3743 1.83 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Proustite |
|
Allen S |
| |
Phase Transition 6 (1985) 1-24 |
|
Phase transitions in proustite I. Structural studies |
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Sample: T = 63 K |
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10.768 10.768 8.720 90 90 120 R3c |
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atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Ag .2478 .2973 .2192 3.11 .008941 .009027 .008022 .010982 .004673 .000123 |
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As 0 0 0 1.40 |
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S .2119 .0929 .3763 1.88 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Proustite |
|
Allen S |
| |
Phase Transition 6 (1985) 1-24 |
|
Phase transitions in proustite I. Structural studies |
|
Sample: T = 300 K |
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Note: calculated Ag-S bondlengths do not match those reported |
|
10.825 10.825 8.704 90 90 120 R3c |
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atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Ag .2438 .3035 .2311 6.96 .028048 .014849 .027653 .011919 .001409 .008548 |
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As 0 0 0 2.34 .004950 .004950 .010032 .002475 0 0 |
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S .2127 .0925 .3760 2.59 .006287 .007311 .013629 .002788 .002359 .001961 |
|
|
| 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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