The compound described by CrReO4 is Rutile-derived structured and crystallizes in the orthorhombic Cmm2 space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with four equivalent Re(1)O6 octahedra, corners with four equivalent Re(2)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-51°. In the second Cr site, Cr(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with four equivalent Re(1)O6 octahedra, corners with four equivalent Re(2)O6 octahedra, and edges with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-50°. There are two inequivalent Re sites. In the first Re site, 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 Cr(1)O6 octahedra, corners with four equivalent Cr(2)O6 octahedra, and edges with two equivalent Re(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-51°. In the second Re site, Re(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form ReO6 octahedra that share corners with four equivalent Cr(1)O6 octahedra, corners with four equivalent Cr(2)O6 octahedra, and edges with two equivalent Re(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-51°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Cr(1), one Re(1), and one Re(2) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Cr(2), one Re(1), and one Re(2) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Cr(1), one Cr(2), and one Re(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Cr(1), one Cr(2), and one Re(2) atom. is represented by the CIF card [CIF]
data_CrReO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.736
_cell_length_b   4.736
_cell_length_c   5.816
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   87.437
_symmetry_Int_Tables_number   1
_cell_volume   130.333
_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
  Cr  Cr0  1  0.500  0.500  0.250  1.0
  Cr  Cr1  1  0.500  0.500  0.752  1.0
  O  O2  1  0.187  0.187  0.250  1.0
  O  O3  1  0.215  0.215  0.750  1.0
  O  O4  1  0.813  0.813  0.250  1.0
  O  O5  1  0.785  0.785  0.750  1.0
  O  O6  1  0.707  0.293  0.998  1.0
  O  O7  1  0.706  0.294  0.505  1.0
  O  O8  1  0.293  0.707  0.998  1.0
  O  O9  1  0.294  0.706  0.505  1.0
  Re  Re10  1  1.000  1.000  0.977  1.0
  Re  Re11  1  1.000  1.000  0.518  1.0
[/CIF]
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The compound described by CrReO4 is Rutile-derived structured and crystallizes in the orthorhombic Cmm2 space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with four equivalent Re(1)O6 octahedra, corners with four equivalent Re(2)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-51°. In the second Cr site, Cr(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with four equivalent Re(1)O6 octahedra, corners with four equivalent Re(2)O6 octahedra, and edges with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-50°. There are two inequivalent Re sites. In the first Re site, 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 Cr(1)O6 octahedra, corners with four equivalent Cr(2)O6 octahedra, and edges with two equivalent Re(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-51°. In the second Re site, Re(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form ReO6 octahedra that share corners with four equivalent Cr(1)O6 octahedra, corners with four equivalent Cr(2)O6 octahedra, and edges with two equivalent Re(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-51°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Cr(1), one Re(1), and one Re(2) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Cr(2), one Re(1), and one Re(2) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Cr(1), one Cr(2), and one Re(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Cr(1), one Cr(2), and one Re(2) atom. is represented by the CIF card [CIF]
data_CrReO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.736
_cell_length_b   4.736
_cell_length_c   5.816
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   87.437
_symmetry_Int_Tables_number   1
_cell_volume   130.333
_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
  Cr  Cr0  1  0.500  0.500  0.250  1.0
  Cr  Cr1  1  0.500  0.500  0.752  1.0
  O  O2  1  0.187  0.187  0.250  1.0
  O  O3  1  0.215  0.215  0.750  1.0
  O  O4  1  0.813  0.813  0.250  1.0
  O  O5  1  0.785  0.785  0.750  1.0
  O  O6  1  0.707  0.293  0.998  1.0
  O  O7  1  0.706  0.294  0.505  1.0
  O  O8  1  0.293  0.707  0.998  1.0
  O  O9  1  0.294  0.706  0.505  1.0
  Re  Re10  1  1.000  1.000  0.977  1.0
  Re  Re11  1  1.000  1.000  0.518  1.0
[/CIF]
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