The material described by V2CrO6 crystallizes in the monoclinic C2/c space group. V(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form VO4 tetrahedra that share corners with three equivalent Cr(1)O6 octahedra and corners with two equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 32-58°. Cr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CrO6 octahedra that share corners with six equivalent V(1)O4 tetrahedra and edges with two equivalent Cr(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one V(1) and two equivalent Cr(1) atoms. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one Cr(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_V2CrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.762
_cell_length_b   6.762
_cell_length_c   5.708
_cell_angle_alpha   75.173
_cell_angle_beta   75.173
_cell_angle_gamma   84.630
_symmetry_Int_Tables_number   1
_cell_volume   243.813
_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
  V  V0  1  0.799  0.605  0.260  1.0
  V  V1  1  0.605  0.799  0.760  1.0
  V  V2  1  0.395  0.201  0.240  1.0
  V  V3  1  0.201  0.395  0.740  1.0
  Cr  Cr4  1  0.916  0.084  0.250  1.0
  Cr  Cr5  1  0.084  0.916  0.750  1.0
  O  O6  1  0.969  0.813  0.131  1.0
  O  O7  1  0.916  0.365  0.287  1.0
  O  O8  1  0.813  0.969  0.631  1.0
  O  O9  1  0.629  0.647  0.057  1.0
  O  O10  1  0.635  0.084  0.213  1.0
  O  O11  1  0.647  0.629  0.557  1.0
  O  O12  1  0.353  0.371  0.443  1.0
  O  O13  1  0.365  0.916  0.787  1.0
  O  O14  1  0.371  0.353  0.943  1.0
  O  O15  1  0.187  0.031  0.369  1.0
  O  O16  1  0.084  0.635  0.713  1.0
  O  O17  1  0.031  0.187  0.869  1.0
[/CIF]
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The material described by V2CrO6 crystallizes in the monoclinic C2/c space group. V(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form VO4 tetrahedra that share corners with three equivalent Cr(1)O6 octahedra and corners with two equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 32-58°. Cr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CrO6 octahedra that share corners with six equivalent V(1)O4 tetrahedra and edges with two equivalent Cr(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one V(1) and two equivalent Cr(1) atoms. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one Cr(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_V2CrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.762
_cell_length_b   6.762
_cell_length_c   5.708
_cell_angle_alpha   75.173
_cell_angle_beta   75.173
_cell_angle_gamma   84.630
_symmetry_Int_Tables_number   1
_cell_volume   243.813
_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
  V  V0  1  0.799  0.605  0.260  1.0
  V  V1  1  0.605  0.799  0.760  1.0
  V  V2  1  0.395  0.201  0.240  1.0
  V  V3  1  0.201  0.395  0.740  1.0
  Cr  Cr4  1  0.916  0.084  0.250  1.0
  Cr  Cr5  1  0.084  0.916  0.750  1.0
  O  O6  1  0.969  0.813  0.131  1.0
  O  O7  1  0.916  0.365  0.287  1.0
  O  O8  1  0.813  0.969  0.631  1.0
  O  O9  1  0.629  0.647  0.057  1.0
  O  O10  1  0.635  0.084  0.213  1.0
  O  O11  1  0.647  0.629  0.557  1.0
  O  O12  1  0.353  0.371  0.443  1.0
  O  O13  1  0.365  0.916  0.787  1.0
  O  O14  1  0.371  0.353  0.943  1.0
  O  O15  1  0.187  0.031  0.369  1.0
  O  O16  1  0.084  0.635  0.713  1.0
  O  O17  1  0.031  0.187  0.869  1.0
[/CIF]
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