The compound described by Cu3(MoO3)4 crystallizes in the cubic Im-3 space group. Mo(1) is bonded to six equivalent O(1) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 37°. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. O(1) is bonded in a distorted trigonal planar geometry to two equivalent Mo(1) and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu3(MoO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.434
_cell_length_b   6.433
_cell_length_c   6.434
_cell_angle_alpha   109.466
_cell_angle_beta   109.476
_cell_angle_gamma   109.457
_symmetry_Int_Tables_number   1
_cell_volume   205.044
_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
  Cu  Cu1  1  0.000  0.500  0.500  1.0
  Cu  Cu2  1  0.500  1.000  0.500  1.0
  Mo  Mo3  1  0.000  0.000  0.500  1.0
  Mo  Mo4  1  1.000  0.500  1.000  1.0
  Mo  Mo5  1  0.500  0.500  0.500  1.0
  Mo  Mo6  1  0.500  0.000  1.000  1.0
  O  O7  1  0.813  0.305  0.118  1.0
  O  O8  1  0.187  0.695  0.882  1.0
  O  O9  1  0.813  0.695  0.508  1.0
  O  O10  1  0.305  0.492  0.187  1.0
  O  O11  1  0.492  0.187  0.305  1.0
  O  O12  1  0.118  0.813  0.305  1.0
  O  O13  1  0.695  0.882  0.187  1.0
  O  O14  1  0.508  0.813  0.695  1.0
  O  O15  1  0.187  0.305  0.492  1.0
  O  O16  1  0.695  0.508  0.813  1.0
  O  O17  1  0.882  0.187  0.695  1.0
  O  O18  1  0.305  0.118  0.813  1.0
[/CIF]
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The compound described by Cu3(MoO3)4 crystallizes in the cubic Im-3 space group. Mo(1) is bonded to six equivalent O(1) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 37°. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. O(1) is bonded in a distorted trigonal planar geometry to two equivalent Mo(1) and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu3(MoO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.434
_cell_length_b   6.433
_cell_length_c   6.434
_cell_angle_alpha   109.466
_cell_angle_beta   109.476
_cell_angle_gamma   109.457
_symmetry_Int_Tables_number   1
_cell_volume   205.044
_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
  Cu  Cu1  1  0.000  0.500  0.500  1.0
  Cu  Cu2  1  0.500  1.000  0.500  1.0
  Mo  Mo3  1  0.000  0.000  0.500  1.0
  Mo  Mo4  1  1.000  0.500  1.000  1.0
  Mo  Mo5  1  0.500  0.500  0.500  1.0
  Mo  Mo6  1  0.500  0.000  1.000  1.0
  O  O7  1  0.813  0.305  0.118  1.0
  O  O8  1  0.187  0.695  0.882  1.0
  O  O9  1  0.813  0.695  0.508  1.0
  O  O10  1  0.305  0.492  0.187  1.0
  O  O11  1  0.492  0.187  0.305  1.0
  O  O12  1  0.118  0.813  0.305  1.0
  O  O13  1  0.695  0.882  0.187  1.0
  O  O14  1  0.508  0.813  0.695  1.0
  O  O15  1  0.187  0.305  0.492  1.0
  O  O16  1  0.695  0.508  0.813  1.0
  O  O17  1  0.882  0.187  0.695  1.0
  O  O18  1  0.305  0.118  0.813  1.0
[/CIF]
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