American Mineralogist Crystal Structure Database

11 matching records for this search.

Portlandite
Download hom/portlandite.pdf
Desgranges L, Grebille D, Calvarin g, Chevrier G, Floquet N, Niepce J
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=49&spage=812
Acta Crystallographica B49 (1993) 812-817
Hydrogen thermal motion in calcium hydroxide: Ca (O H)2
_cod_database_code 1001768
_database_code_amcsd 0009874
3.589 3.589 4.911 90 90 120 P-3m1
atom   x   y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
O1   1/3 2/3 .7663  .0082  .0082  .0106 .00410      0      0
H1   1/3 2/3 .5744   .051   .051  .0157  .0255      0      0
Ca1    0   0     0  .0042  .0042  .0145 .00210      0      0
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Portlandite
Download hom/portlandite.pdf
Desgranges L, Grebille D, Calvarin g, Chevrier G, Floquet N, Niepce J
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=49&spage=812
Acta Crystallographica B49 (1993) 812-817
Hydrogen thermal motion in calcium hydroxide: Ca (O H)2
_cod_database_code 1001769
_database_code_amcsd 0009875
3.589 3.589 4.911 90 90 120 P-3m1
atom   x   y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
O1   1/3 2/3 .7659  .0032  .0032  .0049  .0016      0      0
H1   1/3 2/3 .5715  .0346  .0346  .0107  .0173      0      0
Ca1    0   0     0  .0016  .0016  .0062  .0008      0      0
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Portlandite
Download hom/portlandite.pdf
Desgranges L, Grebille D, Calvarin g, Chevrier G, Floquet N, Niepce J
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=49&spage=812
Acta Crystallographica B49 (1993) 812-817
Hydrogen thermal motion in calcium hydroxide: Ca (O H)2
_cod_database_code 1001787
_database_code_amcsd 0009876
3.589 3.589 4.911 90 90 120 P-3m1
atom     x     y     z  occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
O1     1/3   2/3 .7663       .0083  .0083  .0105 .00415      0      0
H1   .3606 .7212 .5762 .333  .0353  .0353  .0162  .0187  .0025 -.0025
Ca1      0     0     0       .0041  .0041  .0145 .00205      0      0
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Portlandite
Download hom/portlandite.pdf
Desgranges L, Grebille D, Calvarin g, Chevrier G, Floquet N, Niepce J
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=49&spage=812
Acta Crystallographica B49 (1993) 812-817
Hydrogen thermal motion in calcium hydroxide: Ca (O H)2
_cod_database_code 1001788
_database_code_amcsd 0009877
3.589 3.589 4.911 90 90 120 P-3m1
atom     x     y     z  occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
O1     1/3   2/3 .7658       .0031  .0031  .0044 .00155      0      0
H1   .3599 .7198 .5725 .333  .0204  .0204  .0113  .0136  .0014 -.0014
Ca1      0     0     0       .0015  .0015  .0061 .00075      0      0
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Cu2K(H3O2)(SO4)2
 
Chevrier G, Giester G, Jarosch D, Zemann J
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-2701&volume=46&spage=175
Acta Crystallographica C46 (1990) 175-177
Neutron diffraction study of the hydrogen-bond system
in Cu2K(H3O2)(SO4)2
_database_code_amcsd 0010091
8.955 6.265 7.628 90 117.45 90 C2/m
atom       x      y      z occ Biso
K          0     .5     .5     1.13
Cu       .25    .25      0      .63
S     .08005      0 .28776      .52
O1    .18600      0 .18542      .85
O2    .18462      0 .49968     1.10
O3   -.02809 .19442 .22737      .84
Oh    .15621     .5 .07523      .68
H1    .01876     .5 .01207  .5 1.63
H2    .20284     .5 .21942     1.93
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CoSiF6.6D2O
 
Chevrier G, Saint-James R
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-2701&volume=46&spage=186
Acta Crystallographica C46 (1990) 186-189
Structure investigation by neutron diffraction of deuterated
cobalt fluosilicate hexahydrate
_database_code_amcsd 0010098
9.369 9.369 9.731 90 90 120 R-3
atom     x     y     z occ  Uiso
Co       0     0     0     .0175
Si       0     0    .5     .0161
F1   .1553 .1314 .4009 .43 .0478
F2   .1672 .0650 .3997 .57 .0343
O    .1747 .1861 .1250     .0339
D1   .1785 .1654 .2194     .0566
D2   .2053 .2981 .1129     .0480
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Cerussite
Download hom/cerussite.pdf
Chevrier G, Giester G, Heger G, Jarosch D, Wildner M, Zemann J
Download zk/vol199/ZK199_67.pdf
Zeitschrift fur Kristallographie 199 (1992) 67-74
Neutron single-crystal refinement of cerussite, PbCO3, and comparison with other
aragonite-type carbonates
Locality: Pribram, Czech Republic
_database_code_amcsd 0011016
5.179 8.492 6.141 90 90 90 Pmcn
atom      x      y      z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Pb      .25 .41702 .24560  .0115  .0101  .0110      0      0  .0001
C       .25 .76221 .08718  .0098  .0107  .0087      0      0  .0000
O1      .25 .91299 .09649  .0206  .0116  .0183      0      0  .0028
O2   .46445 .68597 .08893  .0110  .0181  .0216  .0032  .0011 -.0033
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Natrochalcite
Download hom/natrochalcite.pdf
Chevrier G, Giester G, Zemann J
Download zk/vol206/ZK206_7.pdf
Zeitschrift fur Kristallographie 206 (1993) 7-14
Neutron refinements of NaCu2(H3O2)(SO4)2 and RbCu2(H3O2)(SeO4)2:
Variation of the hydrogen bond system in the natrochalcite-type series
Locality: synthetic
_database_code_amcsd 0011040
8.809 6.187 7.509 90 118.74 90 C2/m
atom      x     y     z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Na        0    .5    .5      .0152  .0389  .0170      0  .0037      0
Cu      .25   .25     0      .0053  .0052  .0072  .0003  .0021 -.0011
S     .0909     0 .3013      .0048  .0059  .0035      0  .0012      0
O1    .1931     0 .1919      .0131  .0118  .0145      0  .0109      0
O2    .2091     0 .5177      .0137  .0163  .0048      0 -.0004      0
O3   -.0201 .1967 .2440      .0073  .0077  .0107  .0014  .0020 -.0002
Oh    .1576    .5 .0754      .0056  .0069  .0076      0  .0033      0
H1    .0169    .5 .0069  .5  .0072  .0169  .0231      0  .0102      0
H2    .2070    .5 .2239      .0222  .0248  .0148      0  .0087      0
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RbCu2(SO4)2(OH)(H2O)
 
Chevrier G, Giester G, Zemann J
Download zk/vol206/ZK206_7.pdf
Zeitschrift fur Kristallographie 206 (1993) 7-14
Neutron refinements of NaCu2(H3O2)(SO4)2 and RbCu2(H3O2)(SeO4)2:
Variation of the hydrogen bond system in the natrochalcite-type series
Locality: synthetic
_database_code_amcsd 0011041
9.246 6.483 7.940 90 116.11 90 C2/m
atom     x     y     z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Rb1      0    .5    .5      .0128  .0179  .0099      0  .0030      0
Cu1    .25   .25     0      .0070  .0081  .0108 -.0002  .0028 -.0006
S1   .0720     0 .2789      .0066  .0077  .0074      0  .0025      0
O1   .1874     0 .1697      .0124  .0132  .0151      0  .0083      0
O2   .1801     0 .5029      .0157  .0272  .0085      0  .0017      0
O3  -.0413 .2093 .2161      .0113  .0091  .0139  .0019  .0023 -.0014
Oh   .1565    .5 .0727      .0107  .0107  .0151      0  .0058      0
H1   .0277    .5 .0210  .5  .0221  .0258  .0324      0  .0165      0
H2   .1972    .5 .2089      .0339  .0327  .0224      0  .0135      0
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U4O9
 
Lauriat J P, Chevrier G, Boucherle J X
 
Journal of Solid State Chemistry 80 (1989) 80-93
Space group of U4O9 in the beta phase
Sample: F-43m refinement
_database_code_amcsd 0013652
5.44 5.44 5.44 90 90 90 F-43m
atom    x    y    z  occ Biso
U     .75  .75  .75       .84
Oa      0    0    0  .64 1.78
Ob     .5   .5   .5  .95 1.78
O'   .373 .373  .25 .054 1.78
O"   .312 .312 .312 .022 1.78
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U4O9
 
Lauriat J P, Chevrier G, Boucherle J X
 
Journal of Solid State Chemistry 80 (1989) 80-93
Space group of U4O9 in the beta phase
Sample: P-43m refinement
_database_code_amcsd 0013653
5.44 5.44 5.44 90 90 90 P-43m
atom     x     y     z  occ Biso
U    .7508 .7508 .7508       .84
Oa1      0     0     0  .91 1.78
Oa2     .5    .5     0  .52 1.78
Ob1     .5    .5    .5  .98 1.78
Ob2     .5     0     0  .99 1.78
O'1   .371  .371  .251 .082 1.78
O'2   .879  .879  .255 .034 1.78
O'3   .374  .867  .767 .055 1.78
O"1   .377  .377  .377 .025 1.78
O"2   .795  .795  .334  .01 1.78
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Total number of retrieved datasets: 11
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