The crystal structure described by Ba2CuV2F12 crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one F(1), one F(10), one F(11), one F(12), one F(2), one F(3), one F(4), one F(5), one F(8), one F(9), and two equivalent F(7) atoms to form distorted BaF12 cuboctahedra that share corners with two equivalent Ba(1)F12 cuboctahedra,  a cornercorner with one V(2)F6 octahedra,  a cornercorner with one Cu(1)F6 octahedra, corners with three equivalent V(1)F6 octahedra,  an edgeedge with one V(1)F6 octahedra,  an edgeedge with one V(2)F6 octahedra,  an edgeedge with one Cu(1)F6 octahedra,  a faceface with one V(2)F6 octahedra, and  a faceface with one Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-53°. In the second Ba site, Ba(2) is bonded in a 12-coordinate geometry to one F(1), one F(10), one F(11), one F(12), one F(2), one F(3), one F(4), one F(6), one F(7), one F(9), and two equivalent F(8) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form VF6 octahedra that share corners with three equivalent Ba(1)F12 cuboctahedra, corners with two equivalent V(2)F6 octahedra, corners with two equivalent Cu(1)F6 octahedra, and  an edgeedge with one Ba(1)F12 cuboctahedra. The corner-sharing octahedral tilt angles range from 49-54°. In the second V site, V(2) is bonded to one F(10), one F(11), one F(3), one F(5), one F(8), and one F(9) atom to form VF6 octahedra that share  a cornercorner with one Ba(1)F12 cuboctahedra, corners with two equivalent V(1)F6 octahedra,  an edgeedge with one Ba(1)F12 cuboctahedra,  an edgeedge with one Cu(1)F6 octahedra, and  a faceface with one Ba(1)F12 cuboctahedra. The corner-sharing octahedral tilt angles range from 49-50°. Cu(1) is bonded to one F(10), one F(12), one F(4), one F(6), one F(7), and one F(9) atom to form CuF6 octahedra that share  a cornercorner with one Ba(1)F12 cuboctahedra, corners with two equivalent V(1)F6 octahedra,  an edgeedge with one Ba(1)F12 cuboctahedra,  an edgeedge with one V(2)F6 octahedra, and  a faceface with one Ba(1)F12 cuboctahedra. The corner-sharing octahedral tilt angles range from 52-54°. There are twelve inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one V(1) atom. In the second F site, F(2) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one V(1) atom. In the third F site, F(3) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ba(2), one V(1), and one V(2) atom. In the fourth F site, F(4) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ba(2), one V(1), and one Cu(1) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Ba(1), one V(1), and one V(2) atom. In the sixth F site, F(6) is bonded in a 3-coordinate geometry to one Ba(2), one V(1), and one Cu(1) atom. In the seventh F site, F(7) is bonded in a single-bond geometry to one Ba(2), two equivalent Ba(1), and one Cu(1) atom. In the eighth F site, F(8) is bonded in a single-bond geometry to one Ba(1), two equivalent Ba(2), and one V(2) atom. In the ninth F site, F(9) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one V(2), and one Cu(1) atom. In the tenth F site, F(10) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one V(2), and one Cu(1) atom. In the eleventh F site, F(11) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one V(2) atom. In the twelfth F site, F(12) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one Cu(1) atom. is represented by the CIF card [CIF]
data_Ba2V2CuF12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.479
_cell_length_b   7.025
_cell_length_c   7.527
_cell_angle_alpha   65.498
_cell_angle_beta   70.326
_cell_angle_gamma   73.173
_symmetry_Int_Tables_number   1
_cell_volume   244.423
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ba  Ba0  1  0.298  0.203  0.235  1.0
  Ba  Ba1  1  0.716  0.797  0.760  1.0
  V  V2  1  0.494  0.500  0.505  1.0
  V  V3  1  0.054  0.780  0.164  1.0
  Cu  Cu4  1  0.948  0.228  0.828  1.0
  F  F5  1  0.534  0.219  0.503  1.0
  F  F6  1  0.469  0.789  0.488  1.0
  F  F7  1  0.390  0.610  0.240  1.0
  F  F8  1  0.585  0.395  0.764  1.0
  F  F9  1  0.878  0.519  0.344  1.0
  F  F10  1  0.118  0.499  0.645  1.0
  F  F11  1  0.827  0.343  0.035  1.0
  F  F12  1  0.178  0.652  0.961  1.0
  F  F13  1  0.750  0.945  0.056  1.0
  F  F14  1  0.259  0.018  0.969  1.0
  F  F15  1  0.979  0.908  0.362  1.0
  F  F16  1  0.023  0.096  0.640  1.0
[/CIF]
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The crystal structure described by Ba2CuV2F12 crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one F(1), one F(10), one F(11), one F(12), one F(2), one F(3), one F(4), one F(5), one F(8), one F(9), and two equivalent F(7) atoms to form distorted BaF12 cuboctahedra that share corners with two equivalent Ba(1)F12 cuboctahedra,  a cornercorner with one V(2)F6 octahedra,  a cornercorner with one Cu(1)F6 octahedra, corners with three equivalent V(1)F6 octahedra,  an edgeedge with one V(1)F6 octahedra,  an edgeedge with one V(2)F6 octahedra,  an edgeedge with one Cu(1)F6 octahedra,  a faceface with one V(2)F6 octahedra, and  a faceface with one Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-53°. In the second Ba site, Ba(2) is bonded in a 12-coordinate geometry to one F(1), one F(10), one F(11), one F(12), one F(2), one F(3), one F(4), one F(6), one F(7), one F(9), and two equivalent F(8) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form VF6 octahedra that share corners with three equivalent Ba(1)F12 cuboctahedra, corners with two equivalent V(2)F6 octahedra, corners with two equivalent Cu(1)F6 octahedra, and  an edgeedge with one Ba(1)F12 cuboctahedra. The corner-sharing octahedral tilt angles range from 49-54°. In the second V site, V(2) is bonded to one F(10), one F(11), one F(3), one F(5), one F(8), and one F(9) atom to form VF6 octahedra that share  a cornercorner with one Ba(1)F12 cuboctahedra, corners with two equivalent V(1)F6 octahedra,  an edgeedge with one Ba(1)F12 cuboctahedra,  an edgeedge with one Cu(1)F6 octahedra, and  a faceface with one Ba(1)F12 cuboctahedra. The corner-sharing octahedral tilt angles range from 49-50°. Cu(1) is bonded to one F(10), one F(12), one F(4), one F(6), one F(7), and one F(9) atom to form CuF6 octahedra that share  a cornercorner with one Ba(1)F12 cuboctahedra, corners with two equivalent V(1)F6 octahedra,  an edgeedge with one Ba(1)F12 cuboctahedra,  an edgeedge with one V(2)F6 octahedra, and  a faceface with one Ba(1)F12 cuboctahedra. The corner-sharing octahedral tilt angles range from 52-54°. There are twelve inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one V(1) atom. In the second F site, F(2) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one V(1) atom. In the third F site, F(3) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ba(2), one V(1), and one V(2) atom. In the fourth F site, F(4) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ba(2), one V(1), and one Cu(1) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Ba(1), one V(1), and one V(2) atom. In the sixth F site, F(6) is bonded in a 3-coordinate geometry to one Ba(2), one V(1), and one Cu(1) atom. In the seventh F site, F(7) is bonded in a single-bond geometry to one Ba(2), two equivalent Ba(1), and one Cu(1) atom. In the eighth F site, F(8) is bonded in a single-bond geometry to one Ba(1), two equivalent Ba(2), and one V(2) atom. In the ninth F site, F(9) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one V(2), and one Cu(1) atom. In the tenth F site, F(10) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one V(2), and one Cu(1) atom. In the eleventh F site, F(11) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one V(2) atom. In the twelfth F site, F(12) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one Cu(1) atom. is represented by the CIF card [CIF]
data_Ba2V2CuF12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.479
_cell_length_b   7.025
_cell_length_c   7.527
_cell_angle_alpha   65.498
_cell_angle_beta   70.326
_cell_angle_gamma   73.173
_symmetry_Int_Tables_number   1
_cell_volume   244.423
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ba  Ba0  1  0.298  0.203  0.235  1.0
  Ba  Ba1  1  0.716  0.797  0.760  1.0
  V  V2  1  0.494  0.500  0.505  1.0
  V  V3  1  0.054  0.780  0.164  1.0
  Cu  Cu4  1  0.948  0.228  0.828  1.0
  F  F5  1  0.534  0.219  0.503  1.0
  F  F6  1  0.469  0.789  0.488  1.0
  F  F7  1  0.390  0.610  0.240  1.0
  F  F8  1  0.585  0.395  0.764  1.0
  F  F9  1  0.878  0.519  0.344  1.0
  F  F10  1  0.118  0.499  0.645  1.0
  F  F11  1  0.827  0.343  0.035  1.0
  F  F12  1  0.178  0.652  0.961  1.0
  F  F13  1  0.750  0.945  0.056  1.0
  F  F14  1  0.259  0.018  0.969  1.0
  F  F15  1  0.979  0.908  0.362  1.0
  F  F16  1  0.023  0.096  0.640  1.0
[/CIF]
.