The compound described by Cs2VCl6 crystallizes in the orthorhombic Immm space group. Cs(1) is bonded to four equivalent Cl(1) and eight equivalent Cl(2) atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent Cs(1)Cl12 cuboctahedra, faces with six equivalent Cs(1)Cl12 cuboctahedra, and faces with four equivalent V(1)Cl6 octahedra. V(1) is bonded to two equivalent Cl(1) and four equivalent Cl(2) atoms to form VCl6 octahedra that share faces with eight equivalent Cs(1)Cl12 cuboctahedra. There are two inequivalent Cl sites. In the first Cl site, Cl(2) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one V(1) atom. In the second Cl site, Cl(1) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one V(1) atom. is represented by the CIF card [CIF]
data_Cs2VCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.244
_cell_length_b   7.298
_cell_length_c   7.298
_cell_angle_alpha   59.658
_cell_angle_beta   60.239
_cell_angle_gamma   60.243
_symmetry_Int_Tables_number   1
_cell_volume   273.105
_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
  Cs  Cs0  1  0.250  0.250  0.250  1.0
  Cs  Cs1  1  0.750  0.750  0.750  1.0
  V  V2  1  1.000  0.000  0.000  1.0
  Cl  Cl3  1  0.775  0.225  0.225  1.0
  Cl  Cl4  1  0.225  0.775  0.775  1.0
  Cl  Cl5  1  0.225  0.774  0.226  1.0
  Cl  Cl6  1  0.775  0.226  0.774  1.0
  Cl  Cl7  1  0.225  0.226  0.774  1.0
  Cl  Cl8  1  0.775  0.774  0.226  1.0
[/CIF]
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The compound described by Cs2VCl6 crystallizes in the orthorhombic Immm space group. Cs(1) is bonded to four equivalent Cl(1) and eight equivalent Cl(2) atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent Cs(1)Cl12 cuboctahedra, faces with six equivalent Cs(1)Cl12 cuboctahedra, and faces with four equivalent V(1)Cl6 octahedra. V(1) is bonded to two equivalent Cl(1) and four equivalent Cl(2) atoms to form VCl6 octahedra that share faces with eight equivalent Cs(1)Cl12 cuboctahedra. There are two inequivalent Cl sites. In the first Cl site, Cl(2) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one V(1) atom. In the second Cl site, Cl(1) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one V(1) atom. is represented by the CIF card [CIF]
data_Cs2VCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.244
_cell_length_b   7.298
_cell_length_c   7.298
_cell_angle_alpha   59.658
_cell_angle_beta   60.239
_cell_angle_gamma   60.243
_symmetry_Int_Tables_number   1
_cell_volume   273.105
_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
  Cs  Cs0  1  0.250  0.250  0.250  1.0
  Cs  Cs1  1  0.750  0.750  0.750  1.0
  V  V2  1  1.000  0.000  0.000  1.0
  Cl  Cl3  1  0.775  0.225  0.225  1.0
  Cl  Cl4  1  0.225  0.775  0.775  1.0
  Cl  Cl5  1  0.225  0.774  0.226  1.0
  Cl  Cl6  1  0.775  0.226  0.774  1.0
  Cl  Cl7  1  0.225  0.226  0.774  1.0
  Cl  Cl8  1  0.775  0.774  0.226  1.0
[/CIF]
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