Titantaramellite
Mazzi F, Rossi G
American Mineralogist 65 (1980) 123-128
The crystal structure of taramellite
Note: y-coordinate of Ba2 changed from .75 to reproduce reported bond lengths
Locality: Rush Creek, Fresno County, California, USA
_database_code_amcsd 0000773
12.220 13.952 7.128 90 90 90 *Pmmn
-.25 -.25 0
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ba1 .75 .25 .2362 0.0012 0.0011 0.0141 0 0 0
Ba2 .25 .25 .4671 0.0022 0.0007 0.0108 0 0 0
Ba3 .25 .4716 .0078 0.0013 0.0011 0.0039 0 0 -.0002
Ti .6285 .5026 .4758 .75 0.0014 0.0010 0.0035 0.0001 -.0002 -.0003
Fe .6285 .5026 .4758 .25 0.0014 0.0010 0.0035 0.0001 -.0002 -.0003
Si1 .4896 .3659 .2062 0.0008 0.0005 0.0024 0.0000 0.0000 -.0002
Si2 .4736 .6441 .2051 0.0010 0.0005 0.0025 0.0000 0.0001 0.0001
B .25 .6585 .2787 0.0004 0.0000 0.0013 0 0 0
O1 .5087 .25 .2217 0.0029 0.0005 0.0064 0 -.0013 0
O2 .5191 .75 .2656 0.0020 0.0004 0.0047 0 -.0005 0
O3 .25 .5754 .4094 0.0028 0.0008 0.0049 0 0 0.0006
O4 .75 .5711 .3609 0.0078 0.0010 0.0045 0 0 -.0005
O5 .5383 .6090 .0162 0.0013 0.0012 0.0028 0.0003 0.0002 0.0001
O6 .3810 .3994 .3149 0.0012 0.0012 0.0033 0.0001 0.0004 -.0006
O7 .6066 .4118 .2628 0.0013 0.0011 0.0046 0.0000 -.0003 -.0006
O8 .3453 .6477 .1458 0.0007 0.0012 0.0053 0.0000 0.0003 -.0006
O9 .4938 .5718 .3741 0.0025 0.0009 0.0027 -.0002 0.0002 0.0006
O10 .25 .75 .3780 0.0020 0.0014 0.0022 0 0 0
Cl .25 .25 -.0049 .95 0.0023 0.0011 0.0033 0 0 0
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