The material structure described by CrReO4 is Rutile-derived structured and crystallizes in the orthorhombic Ama2 space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(2); one O(3); and four O(5,5) atoms to form CrO6 octahedra that share corners with eight Re(1,1)O6 octahedra and edges with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-52°. In the second Cr site, Cr(2) is bonded to one O(1); one O(4); and four O(5,5) atoms to form CrO6 octahedra that share corners with eight Re(1,1)O6 octahedra and edges with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-52°. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) 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 40-52°. In the second Re site, Re(1) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) 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 40-52°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Cr(2) and two Re(1,1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Cr(1) and two Re(1,1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Cr(1) and two Re(1,1) atoms. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Cr(2) and two Re(1,1) atoms. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Cr(1), one Cr(2), and one Re(1) atom. In the sixth O site, O(5) is bonded in a distorted T-shaped geometry to one Cr(1), one Cr(2), and one Re(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CrReO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.751
_cell_length_b   7.414
_cell_length_c   6.582
_cell_angle_alpha   89.994
_cell_angle_beta   89.998
_cell_angle_gamma   67.189
_symmetry_Int_Tables_number   1
_cell_volume   258.688
_cell_formula_units_Z   4
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  0.242  0.015  0.500  1.0
  Cr  Cr1  1  0.007  0.485  0.000  1.0
  Cr  Cr2  1  0.490  0.520  1.000  1.0
  Cr  Cr3  1  0.760  0.980  0.500  1.0
  Re  Re4  1  0.725  0.498  0.500  1.0
  Re  Re5  1  0.527  0.002  1.000  1.0
  Re  Re6  1  0.279  0.498  0.500  1.0
  Re  Re7  1  0.972  0.002  0.000  1.0
  O  O8  1  0.341  0.818  1.000  1.0
  O  O9  1  0.094  0.313  0.500  1.0
  O  O10  1  0.861  0.778  0.000  1.0
  O  O11  1  0.613  0.275  0.500  1.0
  O  O12  1  0.638  0.225  1.000  1.0
  O  O13  1  0.389  0.722  0.500  1.0
  O  O14  1  0.157  0.187  1.000  1.0
  O  O15  1  0.909  0.682  0.500  1.0
  O  O16  1  0.742  0.501  0.792  1.0
  O  O17  1  0.507  1.000  0.292  1.0
  O  O18  1  0.256  0.501  0.792  1.0
  O  O19  1  0.993  0.999  0.292  1.0
  O  O20  1  0.742  0.501  0.208  1.0
  O  O21  1  0.507  1.000  0.708  1.0
  O  O22  1  0.256  0.501  0.208  1.0
  O  O23  1  0.993  0.999  0.708  1.0
[/CIF]
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The material structure described by CrReO4 is Rutile-derived structured and crystallizes in the orthorhombic Ama2 space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(2); one O(3); and four O(5,5) atoms to form CrO6 octahedra that share corners with eight Re(1,1)O6 octahedra and edges with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-52°. In the second Cr site, Cr(2) is bonded to one O(1); one O(4); and four O(5,5) atoms to form CrO6 octahedra that share corners with eight Re(1,1)O6 octahedra and edges with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-52°. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) 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 40-52°. In the second Re site, Re(1) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) 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 40-52°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Cr(2) and two Re(1,1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Cr(1) and two Re(1,1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Cr(1) and two Re(1,1) atoms. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Cr(2) and two Re(1,1) atoms. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Cr(1), one Cr(2), and one Re(1) atom. In the sixth O site, O(5) is bonded in a distorted T-shaped geometry to one Cr(1), one Cr(2), and one Re(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CrReO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.751
_cell_length_b   7.414
_cell_length_c   6.582
_cell_angle_alpha   89.994
_cell_angle_beta   89.998
_cell_angle_gamma   67.189
_symmetry_Int_Tables_number   1
_cell_volume   258.688
_cell_formula_units_Z   4
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  0.242  0.015  0.500  1.0
  Cr  Cr1  1  0.007  0.485  0.000  1.0
  Cr  Cr2  1  0.490  0.520  1.000  1.0
  Cr  Cr3  1  0.760  0.980  0.500  1.0
  Re  Re4  1  0.725  0.498  0.500  1.0
  Re  Re5  1  0.527  0.002  1.000  1.0
  Re  Re6  1  0.279  0.498  0.500  1.0
  Re  Re7  1  0.972  0.002  0.000  1.0
  O  O8  1  0.341  0.818  1.000  1.0
  O  O9  1  0.094  0.313  0.500  1.0
  O  O10  1  0.861  0.778  0.000  1.0
  O  O11  1  0.613  0.275  0.500  1.0
  O  O12  1  0.638  0.225  1.000  1.0
  O  O13  1  0.389  0.722  0.500  1.0
  O  O14  1  0.157  0.187  1.000  1.0
  O  O15  1  0.909  0.682  0.500  1.0
  O  O16  1  0.742  0.501  0.792  1.0
  O  O17  1  0.507  1.000  0.292  1.0
  O  O18  1  0.256  0.501  0.792  1.0
  O  O19  1  0.993  0.999  0.292  1.0
  O  O20  1  0.742  0.501  0.208  1.0
  O  O21  1  0.507  1.000  0.708  1.0
  O  O22  1  0.256  0.501  0.208  1.0
  O  O23  1  0.993  0.999  0.708  1.0
[/CIF]
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