The crystal structure described by CsVNiF6 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 CsF6 octahedra that share corners with six equivalent V(1)F6 octahedra and corners with six equivalent Ni(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 68-70°. 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 Ni(1)F6 octahedra, and corners with six equivalent Cs(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 40-70°. Ni(1) is bonded to two equivalent F(2) and four equivalent F(3) atoms to form NiF6 octahedra that share corners with two equivalent Ni(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 43-68°. There are three 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 2-coordinate geometry to one Cs(1) and two equivalent Ni(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 Ni(1) atom. is represented by the CIF card [CIF]
data_CsVNiF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.434
_cell_length_b   7.434
_cell_length_c   7.434
_cell_angle_alpha   120.794
_cell_angle_beta   118.610
_cell_angle_gamma   90.528
_symmetry_Int_Tables_number   1
_cell_volume   291.620
_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  0.372  0.122  0.250  1.0
  Cs  Cs1  1  0.628  0.878  0.750  1.0
  V  V2  1  0.000  0.500  0.500  1.0
  V  V3  1  0.500  0.500  0.000  1.0
  Ni  Ni4  1  0.000  0.500  0.000  1.0
  Ni  Ni5  1  0.000  0.000  0.500  1.0
  F  F6  1  0.316  0.566  0.750  1.0
  F  F7  1  0.930  0.180  0.750  1.0
  F  F8  1  0.326  0.186  0.760  1.0
  F  F9  1  0.926  0.566  0.740  1.0
  F  F10  1  0.326  0.566  0.139  1.0
  F  F11  1  0.926  0.186  0.361  1.0
  F  F12  1  0.684  0.434  0.250  1.0
  F  F13  1  0.070  0.820  0.250  1.0
  F  F14  1  0.674  0.814  0.240  1.0
  F  F15  1  0.074  0.434  0.260  1.0
  F  F16  1  0.674  0.434  0.861  1.0
  F  F17  1  0.074  0.814  0.639  1.0
[/CIF]
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The crystal structure described by CsVNiF6 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 CsF6 octahedra that share corners with six equivalent V(1)F6 octahedra and corners with six equivalent Ni(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 68-70°. 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 Ni(1)F6 octahedra, and corners with six equivalent Cs(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 40-70°. Ni(1) is bonded to two equivalent F(2) and four equivalent F(3) atoms to form NiF6 octahedra that share corners with two equivalent Ni(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 43-68°. There are three 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 2-coordinate geometry to one Cs(1) and two equivalent Ni(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 Ni(1) atom. is represented by the CIF card [CIF]
data_CsVNiF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.434
_cell_length_b   7.434
_cell_length_c   7.434
_cell_angle_alpha   120.794
_cell_angle_beta   118.610
_cell_angle_gamma   90.528
_symmetry_Int_Tables_number   1
_cell_volume   291.620
_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  0.372  0.122  0.250  1.0
  Cs  Cs1  1  0.628  0.878  0.750  1.0
  V  V2  1  0.000  0.500  0.500  1.0
  V  V3  1  0.500  0.500  0.000  1.0
  Ni  Ni4  1  0.000  0.500  0.000  1.0
  Ni  Ni5  1  0.000  0.000  0.500  1.0
  F  F6  1  0.316  0.566  0.750  1.0
  F  F7  1  0.930  0.180  0.750  1.0
  F  F8  1  0.326  0.186  0.760  1.0
  F  F9  1  0.926  0.566  0.740  1.0
  F  F10  1  0.326  0.566  0.139  1.0
  F  F11  1  0.926  0.186  0.361  1.0
  F  F12  1  0.684  0.434  0.250  1.0
  F  F13  1  0.070  0.820  0.250  1.0
  F  F14  1  0.674  0.814  0.240  1.0
  F  F15  1  0.074  0.434  0.260  1.0
  F  F16  1  0.674  0.434  0.861  1.0
  F  F17  1  0.074  0.814  0.639  1.0
[/CIF]
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