The compound described by VCr3O8 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. V(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form VO6 octahedra that share edges with two equivalent Cr(1)O6 octahedra and edges with four equivalent Cr(2)O6 octahedra. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form distorted CrO6 octahedra that share edges with two equivalent V(1)O6 octahedra and edges with four equivalent Cr(2)O6 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share edges with two equivalent V(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Cr(1) and two equivalent Cr(2) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one V(1) and two equivalent Cr(2) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one V(1), one Cr(1), and one Cr(2) atom. is represented by the CIF card [CIF]
data_VCr3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.816
_cell_length_b   5.822
_cell_length_c   5.949
_cell_angle_alpha   61.259
_cell_angle_beta   61.289
_cell_angle_gamma   60.887
_symmetry_Int_Tables_number   1
_cell_volume   146.110
_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
  V  V0  1  0.500  0.500  0.500  1.0
  Cr  Cr1  1  0.500  0.500  1.000  1.0
  Cr  Cr2  1  1.000  0.500  0.500  1.0
  Cr  Cr3  1  0.500  0.000  0.500  1.0
  O  O4  1  0.737  0.737  0.718  1.0
  O  O5  1  0.271  0.272  0.703  1.0
  O  O6  1  0.266  0.699  0.280  1.0
  O  O7  1  0.699  0.267  0.280  1.0
  O  O8  1  0.734  0.301  0.720  1.0
  O  O9  1  0.301  0.733  0.720  1.0
  O  O10  1  0.263  0.263  0.282  1.0
  O  O11  1  0.729  0.728  0.296  1.0
[/CIF]
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The compound described by VCr3O8 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. V(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form VO6 octahedra that share edges with two equivalent Cr(1)O6 octahedra and edges with four equivalent Cr(2)O6 octahedra. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form distorted CrO6 octahedra that share edges with two equivalent V(1)O6 octahedra and edges with four equivalent Cr(2)O6 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share edges with two equivalent V(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Cr(1) and two equivalent Cr(2) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one V(1) and two equivalent Cr(2) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one V(1), one Cr(1), and one Cr(2) atom. is represented by the CIF card [CIF]
data_VCr3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.816
_cell_length_b   5.822
_cell_length_c   5.949
_cell_angle_alpha   61.259
_cell_angle_beta   61.289
_cell_angle_gamma   60.887
_symmetry_Int_Tables_number   1
_cell_volume   146.110
_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
  V  V0  1  0.500  0.500  0.500  1.0
  Cr  Cr1  1  0.500  0.500  1.000  1.0
  Cr  Cr2  1  1.000  0.500  0.500  1.0
  Cr  Cr3  1  0.500  0.000  0.500  1.0
  O  O4  1  0.737  0.737  0.718  1.0
  O  O5  1  0.271  0.272  0.703  1.0
  O  O6  1  0.266  0.699  0.280  1.0
  O  O7  1  0.699  0.267  0.280  1.0
  O  O8  1  0.734  0.301  0.720  1.0
  O  O9  1  0.301  0.733  0.720  1.0
  O  O10  1  0.263  0.263  0.282  1.0
  O  O11  1  0.729  0.728  0.296  1.0
[/CIF]
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