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Cryolithionite |
 |
Geller S |
 |
American Mineralogist 56 (1971) 18-23 |
|
Refinement of the crystal structure of cryolithionite, {Na3}[Al2](Li3)F12 |
|
_database_code_amcsd 0000220 |
|
12.122 12.122 12.122 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) |
|
Na .125 0 .25 .00114 .00252 .00252 0 0 .00032 |
|
Al 0 0 0 .00072 .00072 .00072 .00008 .00008 .00008 |
|
Li .375 0 .25 .00087 .00189 .00189 0 0 0 |
|
F -.02888 .04268 .13989 .00187 .00201 .00114 .00009 .00028 -.00010 |
|
|
| Download AMC data (View Text File)
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| |
|
AgBiSe2 |
| |
Geller S, Wernick J H |
 |
Acta Crystallographica 12 (1959) 46-54 |
|
Ternary semiconducting compounds with sodium chloride-like structure: AgSbSe2, |
|
AgSbTe2, AgBiS2, AgBiSe2 |
|
Sample: pure sample |
|
_database_code_amcsd 0009213 |
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5.82 5.82 5.82 90 90 90 Fm-3m |
|
atom x y z occ |
|
Ag 0 0 0 .5 |
|
Bi 0 0 0 .5 |
|
Se .5 .5 .5 |
|
|
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|
| |
|
AgBiSe2 |
| |
Geller S, Wernick J H |
|
Acta Crystallographica 12 (1959) 46-54 |
|
Ternary semiconducting compounds with sodium chloride-like structure: AgSbSe2, |
|
AgSbTe2, AgBiS2, AgBiSe2 |
|
Sample: solid solution extrapolation |
|
_database_code_amcsd 0009214 |
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5.832 5.832 5.832 90 90 90 Fm-3m |
|
atom x y z occ |
|
Ag 0 0 0 .5 |
|
Bi 0 0 0 .5 |
|
Se .5 .5 .5 |
|
|
| Download AMC data (View Text File)
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|
| |
|
AgBiSe2 |
| |
Geller S, Wernick J H |
|
Acta Crystallographica 12 (1959) 46-54 |
|
Ternary semiconducting compounds with sodium chloride-like structure: AgSbSe2, |
|
AgSbTe2, AgBiS2, AgBiSe2 |
|
Sample: quenched from T = 300 C |
|
_database_code_amcsd 0009215 |
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5.887 5.887 5.887 90 90 90 Fm-3m |
|
atom x y z occ |
|
Ag 0 0 0 .5 |
|
Bi 0 0 0 .5 |
|
Se .5 .5 .5 |
|
|
| Download AMC data (View Text File)
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|
| |
|
AgBiSe2 |
| |
Geller S, Wernick J H |
|
Acta Crystallographica 12 (1959) 46-54 |
|
Ternary semiconducting compounds with sodium chloride-like structure: AgSbSe2, |
|
AgSbTe2, AgBiS2, AgBiSe2 |
|
Sample: quenched from T = 240 C |
|
_database_code_amcsd 0009216 |
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7.022 7.022 7.022 34.50 34.50 34.50 R-3m |
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atom x y z |
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Ag 0 0 0 |
|
Bi .5 .5 .5 |
|
Se .26 .26 .26 |
|
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| |
|
Bohdanowiczite |
|
Geller S, Wernick J H |
|
Acta Crystallographica 12 (1959) 46-54 |
|
Ternary semiconducting compounds with sodium chloride-like structure: AgSbSe2, |
|
AgSbTe2, AgBiS2, AgBiSe2 |
|
Locality: synthetic |
|
_database_code_amcsd 0009217 |
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4.18 4.18 19.67 90 90 120 P-3m1 |
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atom x y z Biso |
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Ag1 0 0 0 .5 |
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Bi1 0 0 .5 .5 |
|
Ag2 1/3 2/3 -.328 .5 |
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Bi2 1/3 2/3 .163 .5 |
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Se1 0 0 .253 .5 |
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Se2 1/3 2/3 -.074 .5 |
|
Se3 1/3 2/3 .406 .5 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Matildite |
|
Geller S, Wernick J H |
|
Acta Crystallographica 12 (1959) 46-54 |
|
Ternary semiconducting compounds with sodium chloride-like structure: AgSbSe2, |
|
AgSbTe2, AgBiS2, AgBiSe2 |
|
Locality: synthetic |
|
Sample: annealed at T = 152 C for t = 15 days |
|
_database_code_amcsd 0009218 |
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4.07 4.07 19.06 90 90 120 P-3m1 |
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atom x y z |
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Ag1 0 0 0 |
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Ag2 1/3 2/3 .672 |
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Bi1 0 0 .5 |
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Bi2 1/3 2/3 .163 |
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S1 0 0 .253 |
|
S2 1/3 2/3 .926 |
|
S3 1/3 2/3 .406 |
|
|
| Download AMC data (View Text File)
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| |
|
Schapbachite |
| |
Geller S, Wernick J H |
|
Acta Crystallographica 12 (1959) 46-54 |
|
Ternary semiconducting compounds with sodium chloride-like structure: AgSbSe2, |
|
AgSbTe2, AgBiS2, AgBiSe2 |
|
Locality: synthetic |
|
_database_code_amcsd 0009219 |
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5.648 5.648 5.648 90 90 90 Fm-3m |
|
atom x y z occ |
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Ag 0 0 0 .5 |
|
Bi 0 0 0 .5 |
|
S .5 .5 .5 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Schapbachite |
| |
Geller S, Wernick J H |
|
Acta Crystallographica 12 (1959) 46-54 |
|
Ternary semiconducting compounds with sodium chloride-like structure: AgSbSe2, |
|
AgSbTe2, AgBiS2, AgBiSe2 |
|
Locality: synthetic |
|
Sample: quenched from T = 200 C |
|
_database_code_amcsd 0009220 |
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5.682 5.682 5.682 90 90 90 Fm-3m |
|
atom x y z occ |
|
Ag 0 0 0 .5 |
|
Bi 0 0 0 .5 |
|
S .5 .5 .5 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Schapbachite |
| |
Geller S, Wernick J H |
|
Acta Crystallographica 12 (1959) 46-54 |
|
Ternary semiconducting compounds with sodium chloride-like structure: AgSbSe2, |
|
AgSbTe2, AgBiS2, AgBiSe2 |
|
Locality: synthetic |
|
Sample: quenched from T = 243 C |
|
_database_code_amcsd 0009221 |
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5.693 5.693 5.693 90 90 90 Fm-3m |
|
atom x y z occ |
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Ag 0 0 0 .5 |
|
Bi 0 0 0 .5 |
|
S .5 .5 .5 |
|
|
| Download AMC data (View Text File)
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|
| |
|
AgSbSe2 |
| |
Geller S, Wernick J H |
|
Acta Crystallographica 12 (1959) 46-54 |
|
Ternary semiconducting compounds with sodium chloride-like structure: AgSbSe2, |
|
AgSbTe2, AgBiS2, AgBiSe2 |
|
_database_code_amcsd 0009222 |
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5.786 5.786 5.786 90 90 90 Fm-3m |
|
atom x y z occ |
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Ag 0 0 0 .5 |
|
Sb 0 0 0 .5 |
|
Se .5 .5 .5 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Cuboargyrite |
|
Geller S, Wernick J H |
|
Acta Crystallographica 12 (1959) 46-54 |
|
Ternary semiconducting compounds with sodium chloride-like structure: AgSbSe2, |
|
AgSbTe2, AgBiS2, AgBiSe2 |
|
Locality: synthetic |
|
_database_code_amcsd 0009223 |
|
5.647 5.647 5.647 90 90 90 Fm-3m |
|
atom x y z occ |
|
Ag 0 0 0 .5 |
|
Sb 0 0 0 .5 |
|
S .5 .5 .5 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
AgSbTe2 |
| |
Geller S, Wernick J H |
|
Acta Crystallographica 12 (1959) 46-54 |
|
Ternary semiconducting compounds with sodium chloride-like structure: AgSbSe2, |
|
AgSbTe2, AgBiS2, AgBiSe2 |
|
_database_code_amcsd 0009224 |
|
6.078 6.078 6.078 90 90 90 Fm-3m |
|
atom x y z occ |
|
Ag 0 0 0 .5 |
|
Sb 0 0 0 .5 |
|
Te .5 .5 .5 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
AgBiTe2 |
| |
Geller S, Wernick J H |
|
Acta Crystallographica 12 (1959) 46-54 |
|
Ternary semiconducting compounds with sodium chloride-like structure: AgSbSe2, |
|
AgSbTe2, AgBiS2, AgBiSe2 |
|
_database_code_amcsd 0009225 |
|
6.155 6.155 6.155 90 90 90 Fm-3m |
|
atom x y z occ |
|
Ag 0 0 0 .5 |
|
Bi 0 0 0 .5 |
|
Te .5 .5 .5 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Lithiophilite |
|
Geller S, Durand J L |
|
Acta Crystallographica 13 (1960) 325-331 |
|
Refinement of the structure of LiMnPO4 |
|
Locality: synthetic |
|
_database_code_amcsd 0009238 |
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6.10 10.46 4.744 90 90 90 Pmnb |
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atom x y z Biso |
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Li 0 0 0 1.0 |
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Mn .25 .2817 -.0281 .22 |
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P .25 .0923 .4081 .04 |
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O1 .25 .0968 -.2664 .51 |
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O2 .25 .4561 .2073 .50 |
|
O3 .0492 .1609 .2781 .47 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Palladseite |
|
Geller S |
|
Acta Crystallographica 15 (1962) 713-721 |
|
The crystal structure of Pd17Se15 |
|
Locality: synthetic |
|
Sample: Pm3m refinement |
|
_database_code_amcsd 0009271 |
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10.606 10.606 10.606 90 90 90 Pm3m |
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atom x y z Biso |
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Pdm .3521 .3521 .1501 .15 |
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Pde 0 0 .2378 .09 |
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Pdd 0 0 .5 -.21 |
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Pdb .5 .5 .5 .17 |
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Sej .1684 .1684 .5 -.05 |
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Sei .2297 .2297 0 -.26 |
|
Sef .5 .5 .2571 -.30 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Palladseite |
|
Geller S |
|
Acta Crystallographica 15 (1962) 713-721 |
|
The crystal structure of Pd17Se15 |
|
Locality: synthetic |
|
Sample: P-43m refinement |
|
_database_code_amcsd 0009272 |
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10.606 10.606 10.606 90 90 90 P-43m |
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atom x y z Biso |
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Pd1 .3541 .3541 .1439 -.03 |
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Pd1' -.3500 -.3500 -.1565 .12 |
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Pd2 0 0 .2376 .11 |
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Pd3 0 0 .5 -.27 |
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Pd4 .5 .5 .5 .13 |
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Se1 .2301 .2301 -.0010 -.12 |
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Se2 .1680 .1680 .5064 -.11 |
|
Se3 .5 .5 .2582 -.35 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Palladseite |
|
Geller S |
|
Acta Crystallographica 15 (1962) 713-721 |
|
The crystal structure of Pd17Se15 |
|
Locality: synthetic |
|
Sample: P432 refinement |
|
_database_code_amcsd 0009273 |
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10.606 10.606 10.606 90 90 90 P432 |
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atom x y z Biso |
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Pd1 .3461 .3580 .1502 .34 |
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Pd2 0 0 .2378 .02 |
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Pd3 0 0 .5 -.15 |
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Pd4 .5 .5 .5 .01 |
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Se1 .1681 .1681 .5 -.01 |
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Se2 .2299 .2299 0 -.19 |
|
Se3 .5 .5 .2578 -.23 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Mn2O3 |
| |
Geller S |
|
Acta Crystallographica B27 (1971) 821-828 |
|
Structures of alpha-Mn203, (MnO.983Fe0.017)203 and (Mn0.37Fe0.63)2O3 |
|
and relation to magnetic ordering |
|
_database_code_amcsd 0009390 |
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9.4157 9.4233 9.4047 90 90 90 Pcab |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Mn1 0 0 0 .00096 .00098 .00090 .00004 .00022 .00004 |
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Mn2 0 0 .5 .00127 .00127 .00100 -.00012 .00012 .00009 |
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Mn3 .28479 .25253 -.00590 .00134 .00156 .00206 -.00005 .00019 -.00060 |
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Mn4 .00462 .28507 .24564 .00196 .00145 .00157 -.00007 -.00066 .00002 |
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Mn5 .25301 .00130 .28533 .00161 .00240 .00109 -.00074 -.00004 .00000 |
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O6 .13299 -.08466 .15030 .00181 .00251 .00130 -.00047 -.00029 -.00054 |
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O7 .14435 .12989 -.08507 .00142 .00250 .00202 -.00020 -.00039 -.00049 |
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O8 -.08038 .14693 .12412 .00198 .00128 .00197 -.00001 -.00057 -.00033 |
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O9 -.37447 .41757 -.35569 .00180 .00236 .00073 -.00083 -.00041 -.00019 |
|
O10 -.35081 -.37238 .41947 .00129 .00237 .00183 .00024 .00007 -.00099 |
|
O11 .41306 -.35285 -.36571 .00148 .00130 .00249 -.00007 -.00062 .00008 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Bixbyite |
|
Geller S |
|
Acta Crystallographica B27 (1971) 821-828 |
|
Structures of alpha-Mn203, (MnO.983Fe0.017)203 and (Mn0.37Fe0.63)2O3 |
|
and relation to magnetic ordering |
|
Sample: (MnO.983Fe0.017)203 |
|
_database_code_amcsd 0009391 |
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9.4146 9.4146 9.4146 90 90 90 Ia3 |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Fe1 0 0 0 .017 .00089 .00089 .00089 .00012 .00012 .00012 |
|
Mn1 0 0 0 .983 .00089 .00089 .00089 .00012 .00012 .00012 |
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Fe2 .28508 0 .25 .017 .00109 .00229 .00157 .00000 .00000 .00078 |
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Mn2 .28508 0 .25 .983 .00109 .00229 .00157 .00000 .00000 .00078 |
|
O .12913 .14708 -.08347 .00247 .00136 .00202 .00018 -.00131 -.00012 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Bixbyite |
|
Geller S |
|
Acta Crystallographica B27 (1971) 821-828 |
|
Structures of alpha-Mn203, (MnO.983Fe0.017)203 and (Mn0.37Fe0.63)2O3 |
|
and relation to magnetic ordering |
|
Sample: (Mn0.37Fe0.63)2O3 |
|
_database_code_amcsd 0009392 |
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9.4126 9.4126 9.4126 90 90 90 Ia3 |
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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 0 0 .63 .00127 .00127 .00127 .00018 .00018 .00018 |
|
Mn1 0 0 0 .37 .00127 .00127 .00127 .00018 .00018 .00018 |
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Fe2 .28473 0 .25 .63 .00172 .00179 .00160 .00000 .00000 -.00036 |
|
Mn2 .28473 0 .25 .37 .00172 .00179 .00160 .00000 .00000 -.00036 |
|
O .13527 .13950 -.08830 .00183 .00124 .00270 -.00073 -.00019 .00050 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Brownmillerite |
|
Colville A A, Geller S |
|
Acta Crystallographica B27 (1971) 2311-2315 |
|
The crystal structure of brownmillerite, Ca2FeAlO5 |
|
Locality: synthetic |
|
Note: no bond lengths could be reproduced |
|
_database_code_amcsd 0009418 |
|
5.584 14.60 5.374 90 90 90 Ibm2 |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca .0273 .1087 .4920 .0045 .0008 .0079 .0001 -.0002 -.0000 |
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Fe1 0 0 .0000 .76 .0015 .0011 .0029 0 0 .0000 |
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Fe2 .9283 .25 .9533 .24 .0018 .0004 .0025 0 -.0007 0 |
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Al1 0 0 .0000 .24 .0015 .0011 .0029 0 0 .0000 |
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Al2 .9283 .25 .9533 .76 .0018 .0004 .0025 0 -.0007 0 |
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O1 .2523 .9861 .2491 .0027 .0011 .0069 -.0005 -.0002 -.0005 |
|
O2 .0680 .1439 .0246 .0055 .0012 .0082 .0006 -.0016 .0008 |
|
O3 .8607 .25 .6193 .0036 .0008 .0074 0 -.0007 0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Brownmillerite |
|
Colville A, Geller S |
|
Acta Crystallographica B28 (1972) 3196-3200 |
|
Crystal structures of Ca2Fe1.43Al0.57O5 and Ca2Fe1.28Al0.72O5 |
|
_cod_database_code 1000040 |
|
_database_code_amcsd 0009431 |
|
5.588 14.61 5.380 90 90 90 Ibm2 |
|
atom x y z occ |
|
Ca1 .0270 .1084 .4910 |
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Fe1 0 0 0 .85 |
|
Al1 0 0 0 .15 |
|
Fe2 .9293 .25 .9516 .55 |
|
Al2 .9293 .25 .9516 .45 |
|
O1 .2533 .9856 .2520 |
|
O2 .0687 .1429 .0269 |
|
O3 .8668 .25 .6147 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Al0.72 Ca2 Fe1.28 O5 |
| |
Colville A, Geller S |
|
Acta Crystallographica B28 (1972) 3196-3200 |
|
Crystal structures of Ca2Fe1.43Al0.57O5 and Ca2Fe1.28Al0.72O5 |
|
_cod_database_code 1200007 |
|
_database_code_amcsd 0018286 |
|
5.583 14.58 5.374 90 90 90 Ibm2 |
|
atom x y z occ |
|
Ca1 .0270 .1084 .4907 |
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Fe1 0 0 0 .83 |
|
Al1 0 0 0 .17 |
|
Fe2 .9291 .25 .9520 .45 |
|
Al2 .9291 .25 .9520 .55 |
|
O1 .2525 .9859 .2503 |
|
O2 .0683 .1429 .256 |
|
O3 .8653 .25 .6133 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Sc2O3 |
| |
Geller S, Romo P, Remeika J P |
|
Zeitschrift fur Kristallographie 124 (1967) 136-142 |
|
Refinement of the structure of scandium sesquioxide |
|
_database_code_amcsd 0010634 |
|
9.810 9.810 9.810 90 90 90 Ia3 |
|
atom x y z |
|
Sc1 .25 .25 .25 |
|
Sc2 .4649 0 .25 |
|
O .3928 .1528 .3802 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Mn3Fe2Ge3O12 |
| |
Lind M D, Geller S |
|
Zeitschrift fur Kristallographie 129 (1969) 427-434 |
|
Crystal structure of the garnet {Mn3}[Fe2](Ge3)O12 |
|
_database_code_amcsd 0010693 |
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12.087 12.087 12.087 90 90 90 Ia-3d |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mn .125 0 .25 .25 |
|
Fe 0 0 0 .25 |
|
Ge .375 0 .25 .19 |
|
O .02990 .05392 .65311 .76 .00176 .00099 .00114 .00009 -.00012 -.00045 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Ag8GeTe6 |
| |
Geller S |
|
Zeitschrift fur Kristallographie 149 (1979) 31-47 |
|
The crystal structure of gamma Ag8GeTe6, a potential mixed electronic- |
|
ionic conductor |
|
Note: model with Ag distributed only over tetrahedral sites, R = 9.7% |
|
_database_code_amcsd 0010802 |
|
11.58 11.58 11.58 90 90 90 F-43m |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ag1 .920 .920 .243 .459 .0136 .0136 .0209 -.0009 -.0068 -.0068 |
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Ag2 .285 .285 .034 .112 .0105 .0105 .0030 .0055 -.0009 -.0009 |
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Ag3 .383 .383 .383 .173 .0114 .0114 .0114 -.0002 -.0002 -.0002 |
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Ag5 .5 .5 .5 .468 .0173 .0173 .0173 0 0 0 |
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Ge .75 .75 .75 .0033 .0033 .0033 0 0 0 |
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Te1 .6240 .6240 .6240 .0047 .0047 .0047 -.0007 -.0007 -.0007 |
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Te2 0 0 0 .0124 .0124 .0124 0 0 0 |
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Te3 .25 .25 .25 .0104 .0104 .0104 0 0 0 |
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Ag8GeTe6 |
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Geller S |
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Zeitschrift fur Kristallographie 149 (1979) 31-47 |
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The crystal structure of gamma Ag8GeTe6, a potential mixed electronic- |
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ionic conductor |
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Note: proposed model, R = 8.0% |
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_database_code_amcsd 0010803 |
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11.58 11.58 11.58 90 90 90 F-43m |
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atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Ag1 .929 .929 .238 .359 .0165 .0165 .0171 .0067 -.0081 -.0081 |
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Ag2 .287 .287 .037 .069 4 |
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Ag3 .379 .379 .379 .065 2 |
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Ag5 .5 .5 .5 .222 6 |
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Ag1-2 .104 .220 .067 .060 3 |
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Ag1-1 0 0 .213 .104 4 |
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Ag1-3 .105 .105 .300 .022 3 |
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Ge .75 .75 .75 .0034 .0034 .0034 0 0 0 |
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Te1 .6233 .6233 .6233 .0047 .0047 .0047 -.0007 -.0007 -.0007 |
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Te2 0 0 0 .013 .013 .013 0 0 0 |
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Te3 .25 .25 .25 .0105 .0105 .0105 0 0 0 |
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Boron |
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Hoard J L, Geller S, Hughes R E |
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Journal of the American Chemical Society 73 (1951) 1892-1893 |
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On the structure of elementary boron |
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Locality: synthetic |
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_database_code_amcsd 0014080 |
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8.73 8.73 5.03 90 90 90 P-4n2 |
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atom x y z |
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B1 0 0 .5 |
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B2 .5 .5 0 |
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B3 .328 .095 .395 |
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B4 .095 .328 .395 |
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B5 .223 .078 .105 |
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B6 .078 .223 .105 |
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B7 .127 .127 .395 |
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B8 .25 .25 -.078 |
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Kangite |
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Geller S, Romo P, Remeika J P |
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Zeitschrift fur Kristallographie 124 (1967) 136-142 |
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Refinement of the structure of scandium sesquioxide |
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Locality: synthetic |
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_database_code_amcsd 0010634 |
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9.810 9.810 9.810 90 90 90 Ia3 |
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atom x y z |
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Sc1 .25 .25 .25 |
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Sc2 .4649 0 .25 |
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O .3928 .1528 .3802 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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| |
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