American Mineralogist Crystal Structure Database

2 matching records for this search.

Monohydrocalcite
Download hom/monohydrocalcite.pdf
Effenberger E
 
Monatshefte fur Chemie 112 (1981) 899-909
Kristallstruktur und infrarot-absorptionsspektrum von synthetischem
monohydrocalcit, CaCO3*H2O
Substructure
_database_code_amcsd 0014665
6.0931 6.0931 7.5446 90 90 120 P3_121
atom     x      y     z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ca   .2769      0   1/3     1.23  .0122  .0090  .0083  .0090 -.0001 -.0002
C    .7188 -.0261 .3636  .5 1.13
O1   .4560  .2744 .0696     1.60   .010   .012   .010   .006   .002   .002
O2   .0691 -.0504 .7856  .5 1.96   .006   .028   .010   .009  -.004  -.008
Ow   .6027      0   5/6     1.76   .021   .013   .010   .013   .004   .008
H     .552   .095  .916
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Monohydrocalcite
Download hom/monohydrocalcite.pdf
Effenberger E
 
Monatshefte fur Chemie 112 (1981) 899-909
Kristallstruktur und infrarot-absorptionsspektrum von synthetischem
monohydrocalcit, CaCO3*H2O
Superstructure
_database_code_amcsd 0014666
10.5536 10.5536 7.5446 90 90 120 P3_1
atom     x     y     z Biso
Cal  .1853 .0879   1/3  1.4
Ca2  .8413 .4235 .3271  1.2
Ca3  .5259 .7641 .3398  0.3
C1    .092  .179  .965  1.6
C2    .750  .516  .038  0.9
C3    .429  .836  .973  2.0
O11   .206  .240  .064  1.6
O12   .020  .245  .936  1.6
O13   .885  .587  .088  0.9
O14   .701  .579  .936  0.9
O15   .547  .899  .066  2.0
O16   .370  .912  .927  2.0
O21   .060  .062  .879  1.6
O22   .660  .400  .123  0.9
O23   .401  .723  .879  2.0
Wat1  .392  .191  .835  0.6
Wat2  .066  .541  .824  1.6
Wat3  .748  .877  .849  1.3
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: 2
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