The material described by V2CrO6 crystallizes in the triclinic P-1 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form VO4 tetrahedra that share corners with three equivalent Cr(1)O6 octahedra and corners with two equivalent V(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 23-60°. In the second V site, V(2) is bonded to one O(2), one O(5), one O(6), and two equivalent O(4) atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent V(1)O4 tetrahedra,  an edgeedge with one Cr(1)O6 octahedra, and  an edgeedge with one V(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 35-39°. Cr(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form CrO6 octahedra that share corners with three equivalent V(1)O4 tetrahedra, corners with two equivalent V(2)O5 trigonal bipyramids, edges with two equivalent Cr(1)O6 octahedra, and  an edgeedge with one V(2)O5 trigonal bipyramid. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(1) and two equivalent Cr(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one V(2) and two equivalent Cr(1) atoms. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(1) and one Cr(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to two equivalent V(2) and one Cr(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one V(1) and one V(2) atom. is represented by the CIF file [CIF]
data_V2CrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.528
_cell_length_b   7.105
_cell_length_c   6.768
_cell_angle_alpha   96.408
_cell_angle_beta   71.578
_cell_angle_gamma   101.856
_symmetry_Int_Tables_number   1
_cell_volume   246.497
_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  0.745  0.212  0.612  1.0
  V  V1  1  0.255  0.788  0.388  1.0
  V  V2  1  0.186  0.392  0.837  1.0
  V  V3  1  0.814  0.608  0.163  1.0
  Cr  Cr4  1  0.746  0.083  0.082  1.0
  Cr  Cr5  1  0.254  0.917  0.918  1.0
  O  O6  1  0.639  0.037  0.809  1.0
  O  O7  1  0.132  0.167  0.965  1.0
  O  O8  1  0.868  0.833  0.035  1.0
  O  O9  1  0.361  0.963  0.191  1.0
  O  O10  1  0.764  0.107  0.370  1.0
  O  O11  1  0.781  0.372  0.043  1.0
  O  O12  1  0.219  0.628  0.957  1.0
  O  O13  1  0.236  0.893  0.630  1.0
  O  O14  1  0.531  0.372  0.676  1.0
  O  O15  1  0.055  0.335  0.609  1.0
  O  O16  1  0.944  0.665  0.391  1.0
  O  O17  1  0.469  0.628  0.325  1.0
[/CIF]
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The material described by V2CrO6 crystallizes in the triclinic P-1 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form VO4 tetrahedra that share corners with three equivalent Cr(1)O6 octahedra and corners with two equivalent V(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 23-60°. In the second V site, V(2) is bonded to one O(2), one O(5), one O(6), and two equivalent O(4) atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent V(1)O4 tetrahedra,  an edgeedge with one Cr(1)O6 octahedra, and  an edgeedge with one V(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 35-39°. Cr(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form CrO6 octahedra that share corners with three equivalent V(1)O4 tetrahedra, corners with two equivalent V(2)O5 trigonal bipyramids, edges with two equivalent Cr(1)O6 octahedra, and  an edgeedge with one V(2)O5 trigonal bipyramid. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(1) and two equivalent Cr(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one V(2) and two equivalent Cr(1) atoms. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(1) and one Cr(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to two equivalent V(2) and one Cr(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one V(1) and one V(2) atom. is represented by the CIF file [CIF]
data_V2CrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.528
_cell_length_b   7.105
_cell_length_c   6.768
_cell_angle_alpha   96.408
_cell_angle_beta   71.578
_cell_angle_gamma   101.856
_symmetry_Int_Tables_number   1
_cell_volume   246.497
_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  0.745  0.212  0.612  1.0
  V  V1  1  0.255  0.788  0.388  1.0
  V  V2  1  0.186  0.392  0.837  1.0
  V  V3  1  0.814  0.608  0.163  1.0
  Cr  Cr4  1  0.746  0.083  0.082  1.0
  Cr  Cr5  1  0.254  0.917  0.918  1.0
  O  O6  1  0.639  0.037  0.809  1.0
  O  O7  1  0.132  0.167  0.965  1.0
  O  O8  1  0.868  0.833  0.035  1.0
  O  O9  1  0.361  0.963  0.191  1.0
  O  O10  1  0.764  0.107  0.370  1.0
  O  O11  1  0.781  0.372  0.043  1.0
  O  O12  1  0.219  0.628  0.957  1.0
  O  O13  1  0.236  0.893  0.630  1.0
  O  O14  1  0.531  0.372  0.676  1.0
  O  O15  1  0.055  0.335  0.609  1.0
  O  O16  1  0.944  0.665  0.391  1.0
  O  O17  1  0.469  0.628  0.325  1.0
[/CIF]
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