American Mineralogist Crystal Structure Database

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Diaboleite
Download hom/diaboleite.pdf
Cooper M A, Hawthorne F C
Download cm/vol33/CM33_1125.pdf
The Canadian Mineralogist 33 (1995) 1125-1129
Diaboleite, Pb2Cu(OH)4Cl2, a defect perovskite structure with stereoactive
lone-pair behavior of Pb
_database_code_amcsd 0005469
5.880 5.880 5.500 90 90 90 P4mm
atom     x     y     z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Pb      .5     0 .7298        .0100  .0152  .0165      0      0      0
Cu       0     0 .0282        .0092  .0092  .0157      0      0      0
Cl1      0     0  .492        .0234  .0234  .0146      0      0      0
Cl2     .5    .5  .420        .0287  .0287  .0193      0      0      0
O    .2336 .2336  .966        .0120  .0120  .0226 -.0016 -.0009 -.0009
H     .291  .291  .122 .0100
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