The crystal structure described by ReVO4 is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic Immm space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form VO6 octahedra that share corners with eight equivalent Re(1)O6 octahedra and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-42°. In the second V site, V(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form VO6 octahedra that share corners with eight equivalent Re(1)O6 octahedra and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-50°. Re(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ReO6 octahedra that share corners with four equivalent V(1)O6 octahedra, corners with four equivalent V(2)O6 octahedra, and edges with two equivalent Re(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-50°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one V(2) and two equivalent Re(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one V(1) and two equivalent Re(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one V(1), one V(2), and one Re(1) atom. is represented by the CIF card [CIF]
data_VReO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.594
_cell_length_b   5.594
_cell_length_c   5.595
_cell_angle_alpha   76.400
_cell_angle_beta   61.322
_cell_angle_gamma   106.551
_symmetry_Int_Tables_number   1
_cell_volume   132.055
_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  0.250  0.500  0.250  1.0
  V  V1  1  0.750  0.500  0.750  1.0
  Re  Re2  1  0.027  0.000  0.973  1.0
  Re  Re3  1  0.474  0.000  0.526  1.0
  O  O4  1  0.750  0.189  0.061  1.0
  O  O5  1  0.250  0.220  0.530  1.0
  O  O6  1  0.750  0.811  0.439  1.0
  O  O7  1  0.250  0.779  0.971  1.0
  O  O8  1  0.294  0.287  0.993  1.0
  O  O9  1  0.780  0.288  0.507  1.0
  O  O10  1  0.720  0.713  0.993  1.0
  O  O11  1  0.205  0.712  0.507  1.0
[/CIF]
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The crystal structure described by ReVO4 is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic Immm space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form VO6 octahedra that share corners with eight equivalent Re(1)O6 octahedra and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-42°. In the second V site, V(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form VO6 octahedra that share corners with eight equivalent Re(1)O6 octahedra and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-50°. Re(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ReO6 octahedra that share corners with four equivalent V(1)O6 octahedra, corners with four equivalent V(2)O6 octahedra, and edges with two equivalent Re(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-50°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one V(2) and two equivalent Re(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one V(1) and two equivalent Re(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one V(1), one V(2), and one Re(1) atom. is represented by the CIF card [CIF]
data_VReO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.594
_cell_length_b   5.594
_cell_length_c   5.595
_cell_angle_alpha   76.400
_cell_angle_beta   61.322
_cell_angle_gamma   106.551
_symmetry_Int_Tables_number   1
_cell_volume   132.055
_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  0.250  0.500  0.250  1.0
  V  V1  1  0.750  0.500  0.750  1.0
  Re  Re2  1  0.027  0.000  0.973  1.0
  Re  Re3  1  0.474  0.000  0.526  1.0
  O  O4  1  0.750  0.189  0.061  1.0
  O  O5  1  0.250  0.220  0.530  1.0
  O  O6  1  0.750  0.811  0.439  1.0
  O  O7  1  0.250  0.779  0.971  1.0
  O  O8  1  0.294  0.287  0.993  1.0
  O  O9  1  0.780  0.288  0.507  1.0
  O  O10  1  0.720  0.713  0.993  1.0
  O  O11  1  0.205  0.712  0.507  1.0
[/CIF]
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