The structure described by Ba2VCu2F12 crystallizes in the triclinic P-1 space group. Ba(1) is bonded to one F(3), two equivalent F(1), two equivalent F(2), two equivalent F(4), two equivalent F(6), and three equivalent F(5) atoms to form distorted BaF12 cuboctahedra that share corners with two equivalent Ba(1)F12 cuboctahedra, corners with two equivalent Cu(1)F6 octahedra, corners with three equivalent V(1)F6 octahedra, edges with four equivalent Ba(1)F12 cuboctahedra,  an edgeedge with one V(1)F6 octahedra, edges with two equivalent Cu(1)F6 octahedra,  a faceface with one Ba(1)F12 cuboctahedra, and faces with two equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. V(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form VF6 octahedra that share corners with six equivalent Ba(1)F12 cuboctahedra, corners with four equivalent Cu(1)F6 octahedra, and edges with two equivalent Ba(1)F12 cuboctahedra. The corner-sharing octahedral tilt angles range from 48-53°. Cu(1) is bonded to one F(2), one F(3), one F(5), one F(6), and two equivalent F(4) atoms to form CuF6 octahedra that share corners with two equivalent Ba(1)F12 cuboctahedra, corners with two equivalent V(1)F6 octahedra, edges with two equivalent Ba(1)F12 cuboctahedra,  an edgeedge with one Cu(1)F6 octahedra, and faces with two equivalent Ba(1)F12 cuboctahedra. The corner-sharing octahedral tilt angles range from 48-53°. There are six inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to two equivalent Ba(1) and one V(1) atom. In the second F site, F(2) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1), one V(1), and one Cu(1) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Ba(1), one V(1), and one Cu(1) atom. In the fourth F site, F(4) is bonded to two equivalent Ba(1) and two equivalent Cu(1) atoms to form distorted edge-sharing FBa2Cu2 trigonal pyramids. In the fifth F site, F(5) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Cu(1) atom. In the sixth F site, F(6) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Cu(1) atom. is represented by the CIF card [CIF]
data_Ba2VCu2F12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.416
_cell_length_b   7.088
_cell_length_c   7.414
_cell_angle_alpha   66.589
_cell_angle_beta   70.212
_cell_angle_gamma   71.685
_symmetry_Int_Tables_number   1
_cell_volume   240.404
_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  0.223  0.792  0.281  1.0
  Ba  Ba1  1  0.777  0.208  0.719  1.0
  V  V2  1  0.000  0.500  0.000  1.0
  Cu  Cu3  1  0.450  0.216  0.333  1.0
  Cu  Cu4  1  0.550  0.784  0.667  1.0
  F  F5  1  0.032  0.233  0.004  1.0
  F  F6  1  0.968  0.767  0.996  1.0
  F  F7  1  0.101  0.394  0.254  1.0
  F  F8  1  0.899  0.606  0.746  1.0
  F  F9  1  0.637  0.502  0.141  1.0
  F  F10  1  0.363  0.498  0.859  1.0
  F  F11  1  0.767  0.049  0.441  1.0
  F  F12  1  0.233  0.951  0.559  1.0
  F  F13  1  0.325  0.349  0.534  1.0
  F  F14  1  0.675  0.651  0.466  1.0
  F  F15  1  0.534  0.088  0.135  1.0
  F  F16  1  0.466  0.912  0.865  1.0
[/CIF]
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The structure described by Ba2VCu2F12 crystallizes in the triclinic P-1 space group. Ba(1) is bonded to one F(3), two equivalent F(1), two equivalent F(2), two equivalent F(4), two equivalent F(6), and three equivalent F(5) atoms to form distorted BaF12 cuboctahedra that share corners with two equivalent Ba(1)F12 cuboctahedra, corners with two equivalent Cu(1)F6 octahedra, corners with three equivalent V(1)F6 octahedra, edges with four equivalent Ba(1)F12 cuboctahedra,  an edgeedge with one V(1)F6 octahedra, edges with two equivalent Cu(1)F6 octahedra,  a faceface with one Ba(1)F12 cuboctahedra, and faces with two equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. V(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form VF6 octahedra that share corners with six equivalent Ba(1)F12 cuboctahedra, corners with four equivalent Cu(1)F6 octahedra, and edges with two equivalent Ba(1)F12 cuboctahedra. The corner-sharing octahedral tilt angles range from 48-53°. Cu(1) is bonded to one F(2), one F(3), one F(5), one F(6), and two equivalent F(4) atoms to form CuF6 octahedra that share corners with two equivalent Ba(1)F12 cuboctahedra, corners with two equivalent V(1)F6 octahedra, edges with two equivalent Ba(1)F12 cuboctahedra,  an edgeedge with one Cu(1)F6 octahedra, and faces with two equivalent Ba(1)F12 cuboctahedra. The corner-sharing octahedral tilt angles range from 48-53°. There are six inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to two equivalent Ba(1) and one V(1) atom. In the second F site, F(2) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1), one V(1), and one Cu(1) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Ba(1), one V(1), and one Cu(1) atom. In the fourth F site, F(4) is bonded to two equivalent Ba(1) and two equivalent Cu(1) atoms to form distorted edge-sharing FBa2Cu2 trigonal pyramids. In the fifth F site, F(5) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Cu(1) atom. In the sixth F site, F(6) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Cu(1) atom. is represented by the CIF card [CIF]
data_Ba2VCu2F12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.416
_cell_length_b   7.088
_cell_length_c   7.414
_cell_angle_alpha   66.589
_cell_angle_beta   70.212
_cell_angle_gamma   71.685
_symmetry_Int_Tables_number   1
_cell_volume   240.404
_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  0.223  0.792  0.281  1.0
  Ba  Ba1  1  0.777  0.208  0.719  1.0
  V  V2  1  0.000  0.500  0.000  1.0
  Cu  Cu3  1  0.450  0.216  0.333  1.0
  Cu  Cu4  1  0.550  0.784  0.667  1.0
  F  F5  1  0.032  0.233  0.004  1.0
  F  F6  1  0.968  0.767  0.996  1.0
  F  F7  1  0.101  0.394  0.254  1.0
  F  F8  1  0.899  0.606  0.746  1.0
  F  F9  1  0.637  0.502  0.141  1.0
  F  F10  1  0.363  0.498  0.859  1.0
  F  F11  1  0.767  0.049  0.441  1.0
  F  F12  1  0.233  0.951  0.559  1.0
  F  F13  1  0.325  0.349  0.534  1.0
  F  F14  1  0.675  0.651  0.466  1.0
  F  F15  1  0.534  0.088  0.135  1.0
  F  F16  1  0.466  0.912  0.865  1.0
[/CIF]
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