The material structure described by CrReO4 is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic Cmmm space group. Cr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with eight equivalent Re(1)O6 octahedra and edges with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-47°. Re(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form ReO6 octahedra that share corners with eight equivalent Cr(1)O6 octahedra and edges with two equivalent Re(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-47°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Cr(1) and two equivalent Re(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent Cr(1) and one Re(1) atom. is represented by the CIF file [CIF]
data_CrReO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.910
_cell_length_b   4.738
_cell_length_c   4.738
_cell_angle_alpha   87.475
_cell_angle_beta   90.000
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   65.264
_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
  Cr  Cr0  1  0.500  0.500  0.500  1.0
  O  O1  1  0.500  0.795  0.795  1.0
  O  O2  1  0.500  0.205  0.205  1.0
  O  O3  1  1.000  0.292  0.708  1.0
  O  O4  1  0.000  0.708  0.292  1.0
  Re  Re5  1  1.000  0.000  0.000  1.0
[/CIF]
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The material structure described by CrReO4 is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic Cmmm space group. Cr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with eight equivalent Re(1)O6 octahedra and edges with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-47°. Re(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form ReO6 octahedra that share corners with eight equivalent Cr(1)O6 octahedra and edges with two equivalent Re(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-47°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Cr(1) and two equivalent Re(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent Cr(1) and one Re(1) atom. is represented by the CIF file [CIF]
data_CrReO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.910
_cell_length_b   4.738
_cell_length_c   4.738
_cell_angle_alpha   87.475
_cell_angle_beta   90.000
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   65.264
_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
  Cr  Cr0  1  0.500  0.500  0.500  1.0
  O  O1  1  0.500  0.795  0.795  1.0
  O  O2  1  0.500  0.205  0.205  1.0
  O  O3  1  1.000  0.292  0.708  1.0
  O  O4  1  0.000  0.708  0.292  1.0
  Re  Re5  1  1.000  0.000  0.000  1.0
[/CIF]
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