Elbaite
Diego Gatta G, Danisi R M, Adamo I, Meven M, Diella V
Physics and Chemistry of Minerals 39 (2012) 577-588
A single-crystal neutron and X-ray diffraction study of elbaite
Note: X-ray data
Locality: pegmatite dikes near Sao Jose da Safira, Minas Gerais, Brazil
_database_code_amcsd 0019363
15.8560 15.8560 7.1079 90 90 120 R3m
atom      x       y      z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3) U(2,3)
NaX       0       0  .2333 .73 .0246  .0282  .0282  .0175  .0141       0      0
CaX       0       0  .2333 .06 .0246  .0282  .0282  .0175  .0141       0      0
AlY  .12272  .06136 .63228 .41 .0091  .0093  .0076  .0109 .00465  -.0024 -.0012
LiY  .12272  .06136 .63228 .34 .0091  .0093  .0076  .0109 .00465  -.0024 -.0012
FeY  .12272  .06136 .63228 .14 .0091  .0093  .0076  .0109 .00465  -.0024 -.0012
MnY  .12272  .06136 .63228 .06 .0091  .0093  .0076  .0109 .00465  -.0024 -.0012
MgY  .12272  .06136 .63228 .02 .0091  .0093  .0076  .0109 .00465  -.0024 -.0012
AlZ  .29709  .26031 .61080     .0056  .0063  .0072  .0038  .0038   .0001  .0004
B    .10909  .21818 .45467     .0073  .0083  .0079  .0056 .00395 -.00035 -.0007
SiT  .19190  .18989 .00069     .0051  .0056  .0052  .0044  .0027  -.0001 -.0004
H      .264    .132   .372      .050
F1        0       0  .7821 .54  .042   .055   .055   .014  .0275       0      0
OH1       0       0  .7821 .46  .042   .055   .055   .014  .0275       0      0
O2   .06066  .12132 .48774     .0161  .0229  .0075  .0130 .00375 -.00015 -.0003
O3   .26594  .13297 .50893     .0122  .0258  .0113  .0045  .0129  -.0004 -.0002
O4   .09363  .18726 .07303     .0090  .0076  .0136  .0077  .0068 -.00045 -.0009
O5   .18717 .093585 .09526     .0090  .0146  .0076  .0072  .0073   .0019  .0095
O6   .19591  .18565 .77581     .0079  .0081  .0094  .0051  .0035   .0001 -.0007
O7   .28620  .28612 .07969     .0073  .0071  .0069  .0057  .0020   .0004 -.0009
O8   .20954  .27020 .44055     .0082  .0072  .0106  .0077  .0052   .0006  .0027