American Mineralogist Crystal Structure Database

1 matching records for this search.

Cafetite
Download hom/cafetite.pdf
Krivovichev S V, Yakovenchuk V N, Burns P C, Pakhomovsky Y A, Menshikov Y P
Download am/vol88/AM88_424.pdf
American Mineralogist 88 (2003) 424-429
Cafetite, Ca[Ti2O5](H2O): Crystal structure and revision of chemical formula
Locality: alkaline rocks in the Afrikanda massif, Kola Peninsula, Russia
_database_code_amcsd 0002986
4.9436 12.109 15.911 90 98.937 90 P2_1/n
atom      x      y      z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ti1   .8280 .69732 .45767 .0081  .0090  .0066  .0076 -.0003 -.0021  .0000
Ti2   .2259 .51318 .43865 .0094  .0102  .0088  .0083 -.0001 -.0016  .0005
Ti3   .9742 .91031 .57249 .0078  .0091  .0074  .0060  .0002 -.0018  .0007
Ti4   .5820 .11252 .54933 .0077  .0091  .0069  .0060  .0001 -.0018 -.0004
Ca1   .5198 .95070 .74009 .0149  .0171  .0154  .0107 -.0022 -.0026 -.0011
Ca2   .5906 .30997 .37755 .0098  .0103  .0085  .0097  .0002 -.0016 -.0011
O1    .9544  .4030  .4588 .0087  .0079  .0103  .0072  .0010 -.0011 -.0010
O2    .6707  .8122  .5478 .0090  .0071  .0091  .0100 -.0013 -.0015 -.0019
O3    .8802  .1926  .5150 .0117  .0139  .0092  .0126 -.0016  .0033 -.0013
O4    .2691  .0043  .5342 .0087  .0107  .0088  .0063  .0001  .0006  .0010
O5    .5430  .6009  .4870 .0107  .0102  .0117  .0089 -.0007 -.0025 -.0006
O6    .4351  .2114  .6174 .0100  .0116  .0102  .0068  .0010 -.0034 -.0010
O7    .7844  .0199  .6331 .0101  .0099  .0120  .0071  .0007 -.0033 -.0007
O8    .1721  .8480  .6616 .0114  .0156  .0104  .0070  .0011 -.0018 -.0001
O9W   .2450  .2208  .2645 .0154  .0150  .0220  .0073  .0019 -.0029  .0014
O10W  .2148  .1098  .7410 .0153  .0160  .0179  .0112 -.0030 -.0014 -.0001
O11   .3218  .4661  .3440 .0144  .0190  .0129  .0105  .0076  .0008 -.0004
O12   .9673  .6219  .3763 .0126  .0140  .0139  .0096  .0048 -.0008  .0011
H1     .069   .211   .282 .0430
H2     .079   .083   .696 .0430
H3     .167   .246   .209 .0430
H4     .302   .162   .709 .0430
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