American Mineralogist Crystal Structure Database

11 matching records for this search.

Diaspore
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Busing W, Levy H
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0365-110X&volume=11&spage=798
Acta Crystallographica 11 (1958) 798-803
A Single Crystal Neutron Diffraction Study of Diaspore, Al O
_cod_database_code 1008750
_database_code_amcsd 0016629
4.401 9.421 2.845 90 90 90 Pbnm
atom     x      y   z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Al1  .0451 -.1446 .25    .34    .15    .31    .06      0      0
O1   .7120  .1989 .25    .31    .37    .11   -.10      0      0
O2   .1970  .0532 .25    .28    .25    .56    .05      0      0
H1   .4095  .0876 .25    .86   1.68   1.63   -.03      0      0
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H6 N2 O
 
Zocchi M, Busing W, Ellison R, Levy H
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0365-110X&volume=15&spage=803
Acta Crystallographica 15 (1962) 803-803
An X-ray study of hydrazine hydrate, N2 H4 (H2 O)
_cod_database_code 1008918
_database_code_amcsd 0016785
6.76 6.76 6.76 90 90 90 Fm3m
atom    x    y  z  occ
O1     .5   .5 .5
N1   .152 .152  0 .167
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H15 O46 P W12
 
Brown G, Noe-Spirlet M, Busing W, Levy H
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=33&spage=1038
Acta Crystallographica B33 (1977) 1038-1046
Dodecatungstophosphoric acid hexahydrate, (H5 O2)3 (P W12 O40),
the true structure of Keggin's 'pentahydrate' from single
crystal X-ray and neutron diffraction data
_cod_database_code 1008010
_database_code_amcsd 0015958
12.506 12.506 12.506 90 90 90 *Pn3m
.25 .25 .25
atom      x      y      z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
P1      .75    .75    .75      .0115  .0115  .0115      0      0      0
W1   .75822 .95688 .95688      .0207  .0173  .0173 -.0002 -.0002 -.0058
O1   .82273 .82273 .82273      .0155  .0155  .0155  -.001  -.001  -.001
O2   .65683 .84317 .99316      .0228  .0228  .0189 -.0023  .0009 -.0009
O3   .87155 .87155 .02447      .0249  .0249  .0178  .0004 -.0036 -.0036
O4   .73276 .05441 .05441      .0375  .0285  .0285  .0013  .0013 -.0149
O5      .75 .15248    .25  .5  .0844  .0337  .0232      0 -.0008      0
H1   .74525 .11259 .18288  .5  .0678  .0511  .0385  .0014   .001 -.0081
H2      .75    .25    .25      .0449  .0442  .0442      0      0      0
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H15 O46 P W12
 
Brown G, Noe-Spirlet M, Busing W, Levy H
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=33&spage=1038
Acta Crystallographica B33 (1977) 1038-1046
Dodecatungstophosphoric acid hexahydrate, (H5 O2)3 (P W12 O40),
the true structure of Keggin's 'pentahydrate' from single
crystal X-ray and neutron diffraction data
_cod_database_code 1008011
_database_code_amcsd 0015959
12.506 12.506 12.506 90 90 90 *Pn3m
.25 .25 .25
atom      x      y      z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
P1      .75    .75    .75      .0137  .0137  .0137      0      0      0
W1   .75821 .95680 .95680        .02   .017   .017   .000   .000 -.0058
O1   .82252 .82252 .82252       .018   .018   .018 -.0013 -.0013 -.0013
O2   .65617 .84383 .99326      .0163  .0163  .0192  -.006  .0003 -.0003
O3   .87223 .87223 .02398      .0199  .0199  .0175  .0047 -.0087 -.0087
O4   .73311 .05452 .05452      .0327  .0315  .0315 -.0015 -.0015 -.0158
O5      .75 .15472    .25  .5    .12  .0552  .0371      0 -.0124      0
H1   .74503 .10148   .191  .5  .0708  .0708  .0708      0      0      0
H2      .75    .25    .25      .0552  .0552  .0552      0      0      0
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Ba Cl2 H4 O2
 
Padmanabhan V, Busing W, Levy H
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=34&spage=2290
Acta Crystallographica B34 (1978) 2290-2292
Barium chloride dihydrate by neutron diffraction
_cod_database_code 1008028
_database_code_amcsd 0015975
6.7215 10.9080 7.1316 90 91.104 90 P2_1/n
atom     x     y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ba1  .5410 .2831 .6461  .0171  .0227  .0147  .0040  .0002  .0000
Cl1  .8625 .0811 .7946  .0236  .0211  .0213  .0005 -.0012 -.0019
Cl2  .6419 .1049 .3020  .0256  .0227  .0102 -.0020  .0025 -.0026
O1   .3777 .1404 .9409  .0226  .0208  .0273  .0022  .0000  .0038
O2   .2007 .1474 .5060  .0282  .0212  .0239  .0005  .0010  .0013
H1   .3534 .0621 .8837  .0564  .0295  .0557 -.0030 -.0042 -.0022
H2   .4755 .1252 .0405  .0392  .0453  .0473  .0075 -.0113  .0045
H3   .0984 .1374 .5969  .0420  .0562  .0372 -.0040  .0088  .0051
H4   .2471 .0656 .4891  .0584  .0310  .0664  .0087 -.0035 -.0040
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Bischofite
Download hom/bischofite.pdf
Agron P A, Busing W R
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-2701&volume=41&spage=8
Acta Crystallographica C41 (1985) 8-10
Magnesium dichloride hexahydrate, MgCl2*6H2O, by neutron diffraction
Locality: synthetic
_database_code_amcsd 0010001
9.8607 7.1071 6.0737 90 93.758 90 C2/m
atom      x     y     z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Mg        0     0     0  2.0  .0226  .0295  .0245      0  .0018      0
Cl    .3176     0 .6122  2.8  .0312  .0407  .0359      0  .0052      0
O1    .2019     0 .1095  3.5  .0256  .0689  .0379      0 -.0017      0
O2   -.0429 .2067 .2233  3.9  .0453  .0497  .0538 -.0100  .0196 -.0231
H1    .2372     0 .2583  5.0  .0486  .0861  .0527      0 -.0117      0
H2    .2693     0 .0083  7.0  .0448  .1418  .0801      0  .0178      0
H3    .0209 .2997 .2784  4.5  .0661  .0490  .0559 -.0065  .0017 -.0144
H4   -.1161 .1984 .3151  5.9  .0647  .0947  .0702  .0032  .0319 -.0164
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Antarcticite
Download hom/antarcticite.pdf
Agron P A, Busing W R
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-2701&volume=42&spage=141
Acta Crystallographica C42 (1986) 141-143
Calcium and strontium dichloride hexahydrates by neutron diffraction
_database_code_amcsd 0010027
7.8759 7.8758 3.9545 90 90 120 P321
atom      x     y      z Biso
Ca        0     0      0 1.41
Cl    .3333 .6667  .4249 2.16
O1    .3114     0      0 2.26
O2   -.2132     0  .5000 1.94
H1    .4326 .0988 -.0926 4.13
H2   -.2330 .1113  .4835 3.58
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SrCl2*6H2O
 
Agron P A, Busing W R
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-2701&volume=42&spage=141
Acta Crystallographica C42 (1986) 141-143
Calcium and strontium dichloride hexahydrates by neutron diffraction
_database_code_amcsd 0010028
7.9596 7.9596 4.1243 90 90 120 P321
atom      x     y      z Biso
Sr        0     0      0 1.34
Cl    .3333 .6667  .4190 2.44
O1    .3229     0      0 2.57
O2   -.2219     0  .5000 1.94
H1    .4419 .0964 -.0899 4.51
H2   -.2415 .1103  .4887 3.50
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Portlandite
Download hom/portlandite.pdf
Busing W, Levy H
 
Journal of Chemical Physics 26 (1957) 563-568
Neutron diffraction study of calcium hydroxide
_cod_database_code 1000045
_database_code_amcsd 0012953
3.5862 3.5862 4.8801 90 90 120 P-3m1
atom   x   y     z
Ca     0   0     0
O    1/3 2/3 .2346
H    1/3 2/3 .4280
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Portlandite
Download hom/portlandite.pdf
Busing W, Levy H
 
Journal of Chemical Physics 26 (1957) 563-568
Neutron diffraction study of calcium hydroxide
_cod_database_code 1008781
_database_code_amcsd 0016656
3.5918 3.5918 4.9063 90 90 120 P-3m1
atom   x   y     z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ca1    0   0     0    .70    .70   1.25    .35      0      0
O1   1/3 2/3 .2341    .73    .73    .93    .37      0      0
H1   1/3 2/3 .4248   4.23   4.23   1.34   2.12      0      0
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Hydrogen peroxide
 
Busing W, Levy A
 
Journal of Chemical Physics 42 (1965) 3054-3059
Crystal and molecular structure of hydrogen peroxide.
A neutron-diffraction study
_cod_database_code 1008189
_database_code_amcsd 0016126
4.06 4.06 8.00 90 90 90 P4_12_12
atom      x     y     z
H    -.0473 .2838 .1317
O     .0731 .1670 .2213
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Total number of retrieved datasets: 11
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