Columbite-(Fe)
Tarantino S C, Zema M, Pistorino M, Domeneghetti M C
Physics and Chemistry of Minerals 30 (2003) 590-598
High-temperature X-ray investigation of natural columbites
Note: sample BRA3 at T = 600 C
Locality: San Jose de Safira, Minas Gerais, Brazil
_database_code_amcsd 0008844
14.3515 5.7610 5.0833 90 90 90 Pbcn
atom      x     y     z   occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Fe2+A     0 .3272   .25  .747 .0299  .0257  .0270  .0369      0  .0004      0
Mn2+A     0 .3272   .25  .215 .0299  .0257  .0270  .0369      0  .0004      0
Ti4+A     0 .3272   .25  .027 .0299  .0257  .0270  .0369      0  .0004      0
Nb5+B .1617 .1799 .7440  .947 .0225  .0202  .0183  .0290  .0002 -.0006 -.0002
Ta5+B .1617 .1799 .7440  .047 .0225  .0202  .0183  .0290  .0002 -.0006 -.0002
W6+B  .1617 .1799 .7440 .0015 .0225  .0202  .0183  .0290  .0002 -.0006 -.0002
Sc3+B .1617 .1799 .7440 .0015 .0225  .0202  .0183  .0290  .0002 -.0006 -.0002
Ca2+B .1617 .1799 .7440 .0005 .0225  .0202  .0183  .0290  .0002 -.0006 -.0002
Sn4+B .1617 .1799 .7440 .0005 .0225  .0202  .0183  .0290  .0002 -.0006 -.0002
O1    .0970 .1029 .0631       .0251  .0241  .0191  .0321  .0033  .0019  .0016
O2    .0816 .3819 .5941       .0314  .0287  .0285  .0371  .0056 -.0043 -.0006
O3    .2442 .1250 .4167       .0267  .0231  .0233  .0336 -.0027  .0015  .0021