The material structure described by CuMoO4 crystallizes in the tetragonal I-4m2 space group. Mo(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 7°. Cu(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Mo(1) and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded in a T-shaped geometry to two equivalent Mo(1) and one Cu(1) atom. is represented by the CIF file [CIF]
data_CuMoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.794
_cell_length_b   5.794
_cell_length_c   5.794
_cell_angle_alpha   141.371
_cell_angle_beta   141.371
_cell_angle_gamma   55.777
_symmetry_Int_Tables_number   1
_cell_volume   75.232
_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
  Cu  Cu0  1  0.500  0.500  0.000  1.0
  Mo  Mo1  1  0.250  0.750  0.500  1.0
  O  O2  1  0.060  0.560  0.500  1.0
  O  O3  1  0.738  0.738  0.000  1.0
  O  O4  1  0.440  0.940  0.500  1.0
  O  O5  1  0.262  0.262  0.000  1.0
[/CIF]
.
The material structure described by CuMoO4 crystallizes in the tetragonal I-4m2 space group. Mo(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 7°. Cu(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Mo(1) and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded in a T-shaped geometry to two equivalent Mo(1) and one Cu(1) atom. is represented by the CIF file [CIF]
data_CuMoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.794
_cell_length_b   5.794
_cell_length_c   5.794
_cell_angle_alpha   141.371
_cell_angle_beta   141.371
_cell_angle_gamma   55.777
_symmetry_Int_Tables_number   1
_cell_volume   75.232
_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
  Cu  Cu0  1  0.500  0.500  0.000  1.0
  Mo  Mo1  1  0.250  0.750  0.500  1.0
  O  O2  1  0.060  0.560  0.500  1.0
  O  O3  1  0.738  0.738  0.000  1.0
  O  O4  1  0.440  0.940  0.500  1.0
  O  O5  1  0.262  0.262  0.000  1.0
[/CIF]
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