American Mineralogist Crystal Structure Database

13 matching records for this search.

AlSiO3OH
 
Schmidt M W, Finger L W, Angel R J, Dinnebier R E
Download am/vol83/AM83_881.pdf
American Mineralogist 83 (1998) 881-888
Synthesis, crystal structure, and phase relations of AlSiO3OH, a high-pressure
hydrous phase
_database_code_amcsd 0002027
7.14409 4.33462 6.95253 90 98.369 90 P2_1/n
atom      x      y      z Biso
Al   .06463 .02406 .70840 .270
Si   .68048 .01714 .58383 .314
H      .796   .553   .422  1.7
O1    .1513  .2023  .2600  .35
O2    .5226  .1937  .3943  .26
O3   .88004  .2007 .51236  .19
O4   .76017  .2146  .1288  .31
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Minium
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Dinnebier R E, Carlson S, Hanfland M, Jansen M
Download am/vol88/AM88_996.pdf
American Mineralogist 88 (2003) 996-1002
Bulk modulus and high-pressure crystal structures of minium, Pb3O4,
determined by X-ray powder diffraction
Sample: Phase III of Pb3O4 at 13.3 GPa
_database_code_amcsd 0003132
9.3812 6.4610 3.3168 90 90 90 Pbam
atom      x      y  z Uiso
Pb1  .67564 .94970 .5 .014
Pb2      .5     .5  0 .017
O1    .3132  .3014  0 .042
O2    .5841  .3108 .5 .042
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MgCl2*4H2O
 
Sugimoto K, Dinnebier R E, Hanson J C
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=63&spage=235
Acta Crystallographica B63 (2007) 235-242
Structures of three dehydration products of bischofite from in situ
synchrotron powder diffraction data (MgCl2*nH2O; n = 1,2,4)
_database_code_amcsd 0009949
4.21616 11.0230 7.2951 90 90 90 Cmcm
atom  x     y      z occ  Uiso
Mg    0    .5     .0  .5 .0535
Cl    0 .3492 -.2201  .5 .0351
Wat1 .5    .5     .0     .0246
Wat2  0 .6432 -.1919  .5 .0152
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MgCl2*2H2O
 
Sugimoto K, Dinnebier R E, Hanson J C
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=63&spage=235
Acta Crystallographica B63 (2007) 235-242
Structures of three dehydration products of bischofite from in situ
synchrotron powder diffraction data (MgCl2*nH2O; n = 1,2,4)
_database_code_amcsd 0009950
7.4279 8.5736 3.65065 90 98.580 90 C2/m
atom      x     y     z  Uiso
Mg        0     0     0 .0329
Cl   .23723     0 .5588 .0393
O         0 .2342     0 .0310
H    .10575 .3038  .023 .0312
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MgCl2*H2O
 
Sugimoto K, Dinnebier R E, Hanson J C
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=63&spage=235
Acta Crystallographica B63 (2007) 235-242
Structures of three dehydration products of bischofite from in situ
synchrotron powder diffraction data (MgCl2*nH2O; n = 1,2,4)
_database_code_amcsd 0009951
8.9171 3.63421 11.4775 90 90 90 Pnma
atom     x    y      z  Uiso
Mg   .1833  .25  .0192 .0466
Cl1  .3130 -.25 -.0854 .0375
Cl2  .0341  .75 .12531 .0432
O    .3251  .25  .1449  .049
H1   .3038  .25  .2287  .054
H2   .4348  .25  .1396  .054
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Vaterite
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Mugnaioli E, Andrusenko I, Schuler T, Loges N, Dinnebier R E, Panthofer M,
Tremel W, Kolb U
 
Angewandte Chemie 124 (2012) 1-6
Ab-initio-Strukturbestimmung von Vaterit mit automatischer Beugungstomographie
Locality: synthetic
_database_code_amcsd 0019138
12.170 7.120 9.470 90 118.37 90 C2/c
atom     x     y     z Uiso
Ca1    .25   .25     0 .051
Ca2  .0793 .2631 .5033 .036
C1   .1837  .392  .262 .048
C2       0  .947   .25 .046
O1    .092  .434  .132 .094
O2    .200  .443  .399 .101
O3    .057  .859 .3831 .101
O4    .274  .292  .265 .069
O5       0  .129   .25 .071
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Chlorartinite
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Sugimoto K, Dinnebier R E, Schlecht T
 
Journal of Applied Crystallography 39 (2006) 739-744
Chlorartinite, a volcanic exhalation product also found
in industrial magnesia screed
Note: this is the hydrated chlorartinite
Locality: synthetic
_database_code_amcsd 0019537
23.14422 23.14422 7.22333 90 90 120 R3c
atom      x      y      z occ  Uiso
Mg1   .2847  .1193 -.0737     .0209
Mg2   .2800  .3149  .3367     .0184
C     .3046  .2308  .0423     .0136
O2    .2959  .1845  .1532     .0136
O3    .3207  .2257 -.1268     .0136
O4    .3189  .2873  .1151     .0136
Cl   .15058 .19895 -.1824     .0308
OH5   .2660  .2374  .5035      .003
Wat1  .1859  .0937 -.0918      .074
Wat6  .1885  .2766  .1732      .029
Wat7  .0113  .0704  -.035  .4  .144
Wat8  .0078  .0846  -.246  .6  .141
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Schafarzikite
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Hinrichsen B, Dinnebier R E, Rajiv P, Hanfland M, Grzechnik A, Jansen M
 
Journal of Physics: Condensed Matter 18 (2006) S1021-S1037
Advances in data reduction of high-pressure X-ray powder diffraction data from
two-dimensional detectors: a case study of schafarzikite (FeSb2O4)
Note: P = 0.5 GPa
_database_code_amcsd 0018888
8.5758 8.5758 5.8983 90 90 90 P4_2/mbc
atom    x    y   z Uiso
Fe      0   .5 .25 .018
Sb   .175 .164   0 .004
O1   .676 .176 .25 .096
O2   .099 .651   0 .001
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Schafarzikite
Download hom/schafarzikite.pdf
Hinrichsen B, Dinnebier R E, Rajiv P, Hanfland M, Grzechnik A, Jansen M
 
Journal of Physics: Condensed Matter 18 (2006) S1021-S1037
Advances in data reduction of high-pressure X-ray powder diffraction data from
two-dimensional detectors: a case study of schafarzikite (FeSb2O4)
Note: P = 4.2 GPa, this is denoted as Phase II
_database_code_amcsd 0018889
5.7792 8.3134 8.4545 90 91.879 90 P2_1/c
atom     x     y    z Uiso
Fe    .224 .0000 .496 .003
Sb1  -.010  .172 .158 .022
Sb2   .498  .842 .181 .050
O1    .223  .697 .163  .03
O2    .269  .333 .804  .06
O3    .017  .094 .680  .06
O4    .500  .352 .088  .06
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Schafarzikite
Download hom/schafarzikite.pdf
Hinrichsen B, Dinnebier R E, Rajiv P, Hanfland M, Grzechnik A, Jansen M
 
Journal of Physics: Condensed Matter 18 (2006) S1021-S1037
Advances in data reduction of high-pressure X-ray powder diffraction data from
two-dimensional detectors: a case study of schafarzikite (FeSb2O4)
Note: P = 10.5 GPa, this is denoted as Phase III
_database_code_amcsd 0018890
7.8498 7.8498 5.7452 90 90 90 P4_2/m
atom     x    y    z Uiso
Fe       0   .5 .222 .007
Sb1  -.164 .154    0 .016
Sb2   .328 .653    0 .028
O1    .681 .132 .220 .001
O2    .113 .636    0 .001
O3    .483 .246    0 .001
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Bi4O7
 
Dinnebier R E, Ibberson R M, Ehrenberg H, Jansen M
 
Journal of Solid State Chemistry 163 (2002) 332-339
The crystal structures of the binary valence compound Bi3BiO7 and isotypic
Bi3SbO7 as determined by high resolution X-ray and neutron powder diffraction
_database_code_amcsd 0014020
6.7253 6.9950 7.7961 72.566 88.842 76.925 P-1
atom      x     y      z Uiso
Bi1+3 .7293 .4850  .6253 .013
Bi2+3 .2615 .4930 -.1213 .010
Bi3+5     0     0      0 .007
Bi4+3 .4848 .0042  .2569 .013
Bi5+5     0     0     .5 .010
O1     .108  .684   .040 .013
O2     .891  .321   .364 .010
O3     .105 -.087   .274 .008
O4     .525  .657   .372 .000
O5     .287  .070   .521 .017
O6     .285  .040  -.057 .014
O7     .472  .365   .195 .008
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Bi3SbO7
 
Dinnebier R E, Ibberson R M, Ehrenberg H, Jansen M
 
Journal of Solid State Chemistry 163 (2002) 332-339
The crystal structures of the binary valence compound Bi3BiO7 and isotypic
Bi3SbO7 as determined by high resolution X-ray and neutron powder diffraction
_database_code_amcsd 0014021
6.6044 7.0146 7.6048 73.388 89.225 76.190 P-1
atom     x     y      z Uiso
Bi1  .7397 .4612  .6320 .014
Bi2  .2618 .4980 -.1240 .013
Sb3      0     0      0 .001
Bi4  .4899 .0075  .2543 .013
Sb5      0     0     .5 .014
O1    .120  .704   .036 .014
O2    .887  .295   .382 .007
O3    .089 -.065   .269 .008
O4    .527  .661   .365 .000
O5    .271  .052   .524 .014
O6    .274  .047  -.058 .011
O7    .469  .374   .187 .009
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Chlorartinite
Download hom/chlorartinite.pdf
Sugimoto K, Dinnebier R E, Schlecht T
 
Powder Diffraction 22 (2007) 64-67
Crystal structure of dehydrated chlorartinite by X-ray powder diffraction
Note: this is a dehydrated chlorartinite
Locality: synthetic
_database_code_amcsd 0019538
22.6791 22.6791 7.22336 90 90 120 R3c
atom     x     y      z  Uiso
Mgl  .2822 .1208  -.070 .0305
Mg2  .2807 .3149   .332 .0305
C    .3095 .2332  .0482 .0305
O2   .2896 .1827   .147 .0305
O3   .3143 .2282 -.1200 .0305
O4   .3195 .2873   .115 .0305
Cl   .1453 .1924  -.180 .0305
OH5  .2590 .2327   .494 .0305
Wat1 .1754 .0766  -.083 .0305
Wat6 .1880 .2790   .162 .0305
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Total number of retrieved datasets: 13
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