The compound described by CuReO4 crystallizes in the triclinic P-1 space group. Re(1) is bonded in a 6-coordinate geometry to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms. Cu(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form edge-sharing CuO6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Re(1) and one Cu(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Re(1) and two equivalent Cu(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to two equivalent Re(1) and one Cu(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Re(1) and two equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CuReO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.783
_cell_length_b   4.939
_cell_length_c   5.871
_cell_angle_alpha   90.078
_cell_angle_beta   94.616
_cell_angle_gamma   92.183
_symmetry_Int_Tables_number   1
_cell_volume   138.126
_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
  Cu  Cu0  1  0.508  0.752  0.666  1.0
  Cu  Cu1  1  0.492  0.248  0.334  1.0
  Re  Re2  1  0.016  0.253  0.825  1.0
  Re  Re3  1  0.984  0.747  0.175  1.0
  O  O4  1  0.214  0.948  0.900  1.0
  O  O5  1  0.250  0.408  0.639  1.0
  O  O6  1  0.209  0.436  0.114  1.0
  O  O7  1  0.262  0.890  0.372  1.0
  O  O8  1  0.738  0.110  0.628  1.0
  O  O9  1  0.791  0.564  0.886  1.0
  O  O10  1  0.750  0.592  0.361  1.0
  O  O11  1  0.786  0.052  0.100  1.0
[/CIF]
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The compound described by CuReO4 crystallizes in the triclinic P-1 space group. Re(1) is bonded in a 6-coordinate geometry to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms. Cu(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form edge-sharing CuO6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Re(1) and one Cu(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Re(1) and two equivalent Cu(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to two equivalent Re(1) and one Cu(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Re(1) and two equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CuReO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.783
_cell_length_b   4.939
_cell_length_c   5.871
_cell_angle_alpha   90.078
_cell_angle_beta   94.616
_cell_angle_gamma   92.183
_symmetry_Int_Tables_number   1
_cell_volume   138.126
_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
  Cu  Cu0  1  0.508  0.752  0.666  1.0
  Cu  Cu1  1  0.492  0.248  0.334  1.0
  Re  Re2  1  0.016  0.253  0.825  1.0
  Re  Re3  1  0.984  0.747  0.175  1.0
  O  O4  1  0.214  0.948  0.900  1.0
  O  O5  1  0.250  0.408  0.639  1.0
  O  O6  1  0.209  0.436  0.114  1.0
  O  O7  1  0.262  0.890  0.372  1.0
  O  O8  1  0.738  0.110  0.628  1.0
  O  O9  1  0.791  0.564  0.886  1.0
  O  O10  1  0.750  0.592  0.361  1.0
  O  O11  1  0.786  0.052  0.100  1.0
[/CIF]
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