American Mineralogist Crystal Structure Database

3 matching records for this search.

Schwertmannite
Download hom/schwertmannite.pdf
Fernandez-Martinez A, Timon V, Roman-Ross G, Cuello G J, Daniels J E, Ayora C
Download am/vol95/AM95_1312.pdf
American Mineralogist 95 (2010) 1312-1322
The structure of schwertmannite, a nanocrystalline iron oxyhydroxysulfate
Note: Model 1, positions of sulfate groups not determined
Locality: Monte Romero mine (Iberian Pyrite Belt), Spain
_database_code_amcsd 0018670
10.821 6.002 10.514 90.0 92.6 90.0 P1
atom    x   y    z Uiso
Fe   .345   0 .152 .002
Fe   .140   0 .645 .002
O    .288   0 .322 .009
O    .043   0 .336 .009
O    .335   0 .690 .009
O    .325   0 .946 .009
Fe   .857 .25 .611 .002
Fe   .700 .25 .093 .002
O    .787 .25 .796 .009
O    .540 .25 .810 .009
O    .861 .25 .159 .009
O    .824 .25 .419 .009
Fe   .669   0 .811 .002
Fe   .866   0 .320 .002
O    .711   0 .626 .009
O    .956   0 .612 .009
O    .664   0 .260 .009
O    .674   0 .002 .009
Fe   .151 .25 .352 .002
Fe   .344 .25 .840 .002
O    .211 .25 .152 .009
O    .456 .25 .138 .009
O    .165 .25 .786 .009
O    .175 .25 .527 .009
Fe   .337  .5 .142 .002
Fe   .144  .5 .648 .002
O    .288  .5 .322 .009
O    .043  .5 .336 .009
O    .335  .5 .690 .009
O    .325  .5 .946 .009
Fe   .846 .75 .606 .002
Fe   .696 .75 .095 .002
O    .787 .75 .796 .009
O    .542 .75 .810 .009
O    .857 .75 .157 .009
O    .824 .75 .419 .009
Fe   .666  .5 .804 .002
Fe   .865  .5 .322 .002
O    .711  .5 .626 .009
O    .956  .5 .612 .009
O    .664  .5 .260 .009
O    .674  .5 .002 .009
Fe   .153 .75 .338 .002
Fe   .363 .75 .835 .002
O    .211 .75 .150 .009
O    .456 .75 .138 .009
O    .165 .75 .786 .009
O    .175 .75 .528 .009
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Schwertmannite
Download hom/schwertmannite.pdf
Fernandez-Martinez A, Timon V, Roman-Ross G, Cuello G J, Daniels J E, Ayora C
Download am/vol95/AM95_1312.pdf
American Mineralogist 95 (2010) 1312-1322
The structure of schwertmannite, a nanocrystalline iron oxyhydroxysulfate
Note: Model 2, positions of sulfate groups not determined
Locality: Monte Romero mine (Iberian Pyrite Belt), Spain
_database_code_amcsd 0018671
10.821 6.002 10.514 90.0 92.6 90.0 P1
atom    x   y    z Uiso
Fe   .345   0 .122 .002
Fe   .150   0 .626 .002
O    .288   0 .307 .009
O    .052   0 .334 .009
O    .334   0  .67 .009
O    .324   0 .929 .009
Fe   .883 .25 .560 .002
Fe   .710 .25 .054 .002
O    .786 .25 .756 .009
O    .541 .25 .782 .009
O    .866 .25 .126 .009
O    .822 .25 .378 .009
Fe   .688   0 .770 .002
Fe   .897   0 .266 .002
O    .709   0 .590 .009
O    .964   0 .563 .009
O    .690   0 .208 .009
O    .691   0 .959 .009
Fe   .158 .25 .323 .002
Fe   .338 .25 .835 .002
O    .211 .25 .141 .009
O    .455 .25 .115 .009
O    .164 .25 .777 .009
O    .174 .25 .519 .009
Fe   .328  .5 .117 .002
Fe   .155  .5 .624 .002
O    .287  .5 .307 .009
O    .042  .5 .333 .009
O    .335  .5 .671 .009
O    .324  .5 .929 .009
Fe   .841 .75 .554 .002
Fe   .845 .75 .956 .002
O    .786 .75 .765 .009
O    .541 .75 .782 .009
O    .854 .75 .138 .009
O    .822 .75 .378 .009
Fe   .668  .5 .771 .002
Fe   .867  .5 .271 .002
O    .709  .5 .590 .009
O    .964  .5 .563 .009
O    .691  .5 .959 .009
Fe   .147 .75 .322 .002
Fe   .353 .75 .821 .002
O    .211 .75 .141 .009
O    .455 .75 .115 .009
O    .164 .75 .777 .009
O    .174 .75 .519 .009
O    .969  .5 .958 .009
O    .969   0 .958 .009
O    .690  .5 .213 .009
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Kalgoorlieite
 
Morin C, Corallini S, Carreaud J, Vaney J B, Delaizir G, Crivello J C,
Lopes E B, Piarristeguy A, Monnier J, Candolfi C, Nassif V, Cuello G J,
Pradel A, Goncalves A P, Lenoir B, Alleno E
 
Inorganic Chemistry 54 (2015) 9936-9947
Polymorphism in thermoelectric As2Te3
Note: T = 300 K
Locality: Synthetic
_database_code_amcsd 0020524
14.337 4.015 9.887 90 95.06 90 C2/m
atom     x  y     z
As1  .1129 .5 .4404
As2  .2010  0 .1408
Te1  .0289  0 .2884
Te2  .2780 .5 .3406
Te3  .3747  0 .0363
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
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Total number of retrieved datasets: 3
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