The material described by CuReO4 crystallizes in the triclinic P-1 space group. There are three inequivalent Re sites. In the first Re site, Re(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), one O(5), one O(9), and two equivalent O(1) atoms. In the second Re site, Re(2) is bonded in a 6-coordinate geometry to one O(11), one O(2), one O(3), one O(6), one O(7), and one O(8) atom. In the third Re site, Re(3) is bonded in a distorted octahedral geometry to one O(10), one O(12), one O(4), one O(6), one O(8), and one O(9) atom. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(6) atom. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to one O(11), one O(5), one O(6), one O(7), and two equivalent O(12) atoms. In the third Cu site, Cu(3) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(12), one O(7), one O(8), and one O(9) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Re(1) and one Cu(1) atom. In the second O site, O(2) is bonded in a linear geometry to one Re(2) and one Cu(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Re(1), one Re(2), and one Cu(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Re(1), one Re(3), and one Cu(1) atom. In the fifth O site, O(5) is bonded in a linear geometry to one Re(1) and one Cu(2) atom. In the sixth O site, O(6) is bonded in a tetrahedral geometry to one Re(2), one Re(3), one Cu(1), and one Cu(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Re(2), one Cu(2), and one Cu(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Re(2), one Re(3), and one Cu(3) atom. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Re(1), one Re(3), and one Cu(3) atom. In the tenth O site, O(10) is bonded in a linear geometry to one Re(3) and one Cu(3) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Re(2), one Cu(2), and one Cu(3) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Re(3), one Cu(3), and two equivalent Cu(2) atoms. is represented by the CIF card [CIF]
data_CuReO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.633
_cell_length_b   7.860
_cell_length_c   9.747
_cell_angle_alpha   101.494
_cell_angle_beta   104.661
_cell_angle_gamma   94.045
_symmetry_Int_Tables_number   1
_cell_volume   477.785
_cell_formula_units_Z   6
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  0.117  0.211  0.985  1.0
  Cu  Cu1  1  0.461  0.542  0.325  1.0
  Cu  Cu2  1  0.739  0.213  0.440  1.0
  Cu  Cu3  1  0.261  0.787  0.560  1.0
  Cu  Cu4  1  0.539  0.458  0.675  1.0
  Cu  Cu5  1  0.883  0.789  0.015  1.0
  Re  Re6  1  0.404  0.880  0.104  1.0
  Re  Re7  1  0.949  0.452  0.236  1.0
  Re  Re8  1  0.227  0.134  0.342  1.0
  Re  Re9  1  0.773  0.866  0.658  1.0
  Re  Re10  1  0.051  0.548  0.764  1.0
  Re  Re11  1  0.596  0.120  0.896  1.0
  O  O12  1  0.636  0.901  0.038  1.0
  O  O13  1  0.906  0.594  0.115  1.0
  O  O14  1  0.790  0.243  0.060  1.0
  O  O15  1  0.135  0.963  0.151  1.0
  O  O16  1  0.453  0.713  0.199  1.0
  O  O17  1  0.193  0.331  0.200  1.0
  O  O18  1  0.713  0.444  0.293  1.0
  O  O19  1  0.978  0.218  0.347  1.0
  O  O20  1  0.491  0.078  0.268  1.0
  O  O21  1  0.218  0.977  0.448  1.0
  O  O22  1  0.130  0.591  0.392  1.0
  O  O23  1  0.577  0.698  0.529  1.0
  O  O24  1  0.423  0.302  0.471  1.0
  O  O25  1  0.870  0.409  0.608  1.0
  O  O26  1  0.782  0.023  0.552  1.0
  O  O27  1  0.509  0.922  0.732  1.0
  O  O28  1  0.022  0.782  0.653  1.0
  O  O29  1  0.287  0.556  0.707  1.0
  O  O30  1  0.807  0.669  0.800  1.0
  O  O31  1  0.547  0.287  0.801  1.0
  O  O32  1  0.865  0.037  0.849  1.0
  O  O33  1  0.210  0.757  0.940  1.0
  O  O34  1  0.094  0.406  0.885  1.0
  O  O35  1  0.364  0.099  0.962  1.0
[/CIF]
.
The material described by CuReO4 crystallizes in the triclinic P-1 space group. There are three inequivalent Re sites. In the first Re site, Re(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), one O(5), one O(9), and two equivalent O(1) atoms. In the second Re site, Re(2) is bonded in a 6-coordinate geometry to one O(11), one O(2), one O(3), one O(6), one O(7), and one O(8) atom. In the third Re site, Re(3) is bonded in a distorted octahedral geometry to one O(10), one O(12), one O(4), one O(6), one O(8), and one O(9) atom. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(6) atom. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to one O(11), one O(5), one O(6), one O(7), and two equivalent O(12) atoms. In the third Cu site, Cu(3) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(12), one O(7), one O(8), and one O(9) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Re(1) and one Cu(1) atom. In the second O site, O(2) is bonded in a linear geometry to one Re(2) and one Cu(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Re(1), one Re(2), and one Cu(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Re(1), one Re(3), and one Cu(1) atom. In the fifth O site, O(5) is bonded in a linear geometry to one Re(1) and one Cu(2) atom. In the sixth O site, O(6) is bonded in a tetrahedral geometry to one Re(2), one Re(3), one Cu(1), and one Cu(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Re(2), one Cu(2), and one Cu(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Re(2), one Re(3), and one Cu(3) atom. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Re(1), one Re(3), and one Cu(3) atom. In the tenth O site, O(10) is bonded in a linear geometry to one Re(3) and one Cu(3) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Re(2), one Cu(2), and one Cu(3) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Re(3), one Cu(3), and two equivalent Cu(2) atoms. is represented by the CIF card [CIF]
data_CuReO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.633
_cell_length_b   7.860
_cell_length_c   9.747
_cell_angle_alpha   101.494
_cell_angle_beta   104.661
_cell_angle_gamma   94.045
_symmetry_Int_Tables_number   1
_cell_volume   477.785
_cell_formula_units_Z   6
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  0.117  0.211  0.985  1.0
  Cu  Cu1  1  0.461  0.542  0.325  1.0
  Cu  Cu2  1  0.739  0.213  0.440  1.0
  Cu  Cu3  1  0.261  0.787  0.560  1.0
  Cu  Cu4  1  0.539  0.458  0.675  1.0
  Cu  Cu5  1  0.883  0.789  0.015  1.0
  Re  Re6  1  0.404  0.880  0.104  1.0
  Re  Re7  1  0.949  0.452  0.236  1.0
  Re  Re8  1  0.227  0.134  0.342  1.0
  Re  Re9  1  0.773  0.866  0.658  1.0
  Re  Re10  1  0.051  0.548  0.764  1.0
  Re  Re11  1  0.596  0.120  0.896  1.0
  O  O12  1  0.636  0.901  0.038  1.0
  O  O13  1  0.906  0.594  0.115  1.0
  O  O14  1  0.790  0.243  0.060  1.0
  O  O15  1  0.135  0.963  0.151  1.0
  O  O16  1  0.453  0.713  0.199  1.0
  O  O17  1  0.193  0.331  0.200  1.0
  O  O18  1  0.713  0.444  0.293  1.0
  O  O19  1  0.978  0.218  0.347  1.0
  O  O20  1  0.491  0.078  0.268  1.0
  O  O21  1  0.218  0.977  0.448  1.0
  O  O22  1  0.130  0.591  0.392  1.0
  O  O23  1  0.577  0.698  0.529  1.0
  O  O24  1  0.423  0.302  0.471  1.0
  O  O25  1  0.870  0.409  0.608  1.0
  O  O26  1  0.782  0.023  0.552  1.0
  O  O27  1  0.509  0.922  0.732  1.0
  O  O28  1  0.022  0.782  0.653  1.0
  O  O29  1  0.287  0.556  0.707  1.0
  O  O30  1  0.807  0.669  0.800  1.0
  O  O31  1  0.547  0.287  0.801  1.0
  O  O32  1  0.865  0.037  0.849  1.0
  O  O33  1  0.210  0.757  0.940  1.0
  O  O34  1  0.094  0.406  0.885  1.0
  O  O35  1  0.364  0.099  0.962  1.0
[/CIF]
.