The compound described by CsVCuF6 crystallizes in the orthorhombic Imma space group. Cs(1) is bonded to one F(1), one F(2), and four equivalent F(3) atoms to form distorted CsF6 octahedra that share corners with six equivalent V(1)F6 octahedra and corners with six equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 67-71°. V(1) is bonded to two equivalent F(1) and four equivalent F(3) atoms to form VF6 octahedra that share corners with two equivalent V(1)F6 octahedra, corners with four equivalent Cu(1)F6 octahedra, and corners with six equivalent Cs(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 39-71°. Cu(1) is bonded to two equivalent F(2) and four equivalent F(3) atoms to form CuF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra, corners with four equivalent V(1)F6 octahedra, and corners with six equivalent Cs(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-69°. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to one Cs(1) and two equivalent V(1) atoms. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to one Cs(1) and two equivalent Cu(1) atoms. In the third F site, F(3) is bonded in a 2-coordinate geometry to one Cs(1), one V(1), and one Cu(1) atom. In the fourth F site, F(2) is bonded in a distorted bent 150 degrees geometry to one Cs(1) and two equivalent Cu(1) atoms. In the fifth F site, F(1) is bonded in a distorted bent 150 degrees geometry to one Cs(1) and two equivalent V(1) atoms. is represented by the CIF file [CIF]
data_CsVCuF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.503
_cell_length_b   7.234
_cell_length_c   7.620
_cell_angle_alpha   90.000
_cell_angle_beta   59.482
_cell_angle_gamma   118.824
_symmetry_Int_Tables_number   1
_cell_volume   295.273
_cell_formula_units_Z   2
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
  Cs  Cs0  1  0.757  0.378  0.372  1.0
  Cs  Cs1  1  0.243  0.622  0.628  1.0
  V  V2  1  0.000  0.000  0.500  1.0
  V  V3  1  0.000  0.000  0.000  1.0
  Cu  Cu4  1  0.500  0.500  0.000  1.0
  Cu  Cu5  1  0.500  0.000  0.000  1.0
  F  F6  1  0.875  0.938  0.312  1.0
  F  F7  1  0.633  0.316  0.934  1.0
  F  F8  1  0.244  0.929  0.925  1.0
  F  F9  1  0.244  0.315  0.332  1.0
  F  F10  1  0.244  0.315  0.925  1.0
  F  F11  1  0.244  0.929  0.332  1.0
  F  F12  1  0.125  0.062  0.688  1.0
  F  F13  1  0.367  0.684  0.066  1.0
  F  F14  1  0.756  0.071  0.075  1.0
  F  F15  1  0.756  0.685  0.668  1.0
  F  F16  1  0.756  0.685  0.075  1.0
  F  F17  1  0.756  0.071  0.668  1.0
[/CIF]
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The compound described by CsVCuF6 crystallizes in the orthorhombic Imma space group. Cs(1) is bonded to one F(1), one F(2), and four equivalent F(3) atoms to form distorted CsF6 octahedra that share corners with six equivalent V(1)F6 octahedra and corners with six equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 67-71°. V(1) is bonded to two equivalent F(1) and four equivalent F(3) atoms to form VF6 octahedra that share corners with two equivalent V(1)F6 octahedra, corners with four equivalent Cu(1)F6 octahedra, and corners with six equivalent Cs(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 39-71°. Cu(1) is bonded to two equivalent F(2) and four equivalent F(3) atoms to form CuF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra, corners with four equivalent V(1)F6 octahedra, and corners with six equivalent Cs(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-69°. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to one Cs(1) and two equivalent V(1) atoms. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to one Cs(1) and two equivalent Cu(1) atoms. In the third F site, F(3) is bonded in a 2-coordinate geometry to one Cs(1), one V(1), and one Cu(1) atom. In the fourth F site, F(2) is bonded in a distorted bent 150 degrees geometry to one Cs(1) and two equivalent Cu(1) atoms. In the fifth F site, F(1) is bonded in a distorted bent 150 degrees geometry to one Cs(1) and two equivalent V(1) atoms. is represented by the CIF file [CIF]
data_CsVCuF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.503
_cell_length_b   7.234
_cell_length_c   7.620
_cell_angle_alpha   90.000
_cell_angle_beta   59.482
_cell_angle_gamma   118.824
_symmetry_Int_Tables_number   1
_cell_volume   295.273
_cell_formula_units_Z   2
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
  Cs  Cs0  1  0.757  0.378  0.372  1.0
  Cs  Cs1  1  0.243  0.622  0.628  1.0
  V  V2  1  0.000  0.000  0.500  1.0
  V  V3  1  0.000  0.000  0.000  1.0
  Cu  Cu4  1  0.500  0.500  0.000  1.0
  Cu  Cu5  1  0.500  0.000  0.000  1.0
  F  F6  1  0.875  0.938  0.312  1.0
  F  F7  1  0.633  0.316  0.934  1.0
  F  F8  1  0.244  0.929  0.925  1.0
  F  F9  1  0.244  0.315  0.332  1.0
  F  F10  1  0.244  0.315  0.925  1.0
  F  F11  1  0.244  0.929  0.332  1.0
  F  F12  1  0.125  0.062  0.688  1.0
  F  F13  1  0.367  0.684  0.066  1.0
  F  F14  1  0.756  0.071  0.075  1.0
  F  F15  1  0.756  0.685  0.668  1.0
  F  F16  1  0.756  0.685  0.075  1.0
  F  F17  1  0.756  0.071  0.668  1.0
[/CIF]
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