The structure described by Mg3CuO4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. Mg(1) is bonded to two equivalent O(2) and four O(1,1) atoms to form MgO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra, edges with four equivalent Cu(1)O6 octahedra, and edges with eight equivalent Mg(1)O6 octahedra. The corner-sharing octahedra are not tilted. Cu(1) is bonded to six O(1,1,1) atoms to form CuO6 octahedra that share corners with six equivalent Cu(1)O6 octahedra and edges with twelve equivalent Mg(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Mg(1) and two equivalent Cu(1) atoms to form OMg4Cu2 octahedra that share corners with six equivalent O(1)Mg4Cu2 octahedra; edges with four equivalent O(2)Mg6 octahedra; and edges with eight O(1,1)Mg4Cu2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to six equivalent Mg(1) atoms to form OMg6 octahedra that share corners with six equivalent O(2)Mg6 octahedra and edges with twelve O(1,1,1)Mg4Cu2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(1) is bonded to four equivalent Mg(1) and two equivalent Cu(1) atoms to form OMg4Cu2 octahedra that share corners with six equivalent O(1)Mg4Cu2 octahedra; edges with four equivalent O(2)Mg6 octahedra; and edges with eight O(1,1)Mg4Cu2 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(1) is bonded to four equivalent Mg(1) and two equivalent Cu(1) atoms to form OMg4Cu2 octahedra that share corners with six equivalent O(1)Mg4Cu2 octahedra; edges with four equivalent O(2)Mg6 octahedra; and edges with eight O(1,1)Mg4Cu2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Mg3CuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.200
_cell_length_b   4.200
_cell_length_c   4.200
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   74.069
_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
  Mg  Mg0  1  0.000  0.500  0.500  1.0
  Mg  Mg1  1  0.500  0.000  0.500  1.0
  Mg  Mg2  1  0.500  0.500  0.000  1.0
  Cu  Cu3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.500  0.000  0.000  1.0
  O  O5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.000  0.000  0.500  1.0
  O  O7  1  0.000  0.500  0.000  1.0
[/CIF]
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The structure described by Mg3CuO4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. Mg(1) is bonded to two equivalent O(2) and four O(1,1) atoms to form MgO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra, edges with four equivalent Cu(1)O6 octahedra, and edges with eight equivalent Mg(1)O6 octahedra. The corner-sharing octahedra are not tilted. Cu(1) is bonded to six O(1,1,1) atoms to form CuO6 octahedra that share corners with six equivalent Cu(1)O6 octahedra and edges with twelve equivalent Mg(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Mg(1) and two equivalent Cu(1) atoms to form OMg4Cu2 octahedra that share corners with six equivalent O(1)Mg4Cu2 octahedra; edges with four equivalent O(2)Mg6 octahedra; and edges with eight O(1,1)Mg4Cu2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to six equivalent Mg(1) atoms to form OMg6 octahedra that share corners with six equivalent O(2)Mg6 octahedra and edges with twelve O(1,1,1)Mg4Cu2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(1) is bonded to four equivalent Mg(1) and two equivalent Cu(1) atoms to form OMg4Cu2 octahedra that share corners with six equivalent O(1)Mg4Cu2 octahedra; edges with four equivalent O(2)Mg6 octahedra; and edges with eight O(1,1)Mg4Cu2 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(1) is bonded to four equivalent Mg(1) and two equivalent Cu(1) atoms to form OMg4Cu2 octahedra that share corners with six equivalent O(1)Mg4Cu2 octahedra; edges with four equivalent O(2)Mg6 octahedra; and edges with eight O(1,1)Mg4Cu2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Mg3CuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.200
_cell_length_b   4.200
_cell_length_c   4.200
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   74.069
_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
  Mg  Mg0  1  0.000  0.500  0.500  1.0
  Mg  Mg1  1  0.500  0.000  0.500  1.0
  Mg  Mg2  1  0.500  0.500  0.000  1.0
  Cu  Cu3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.500  0.000  0.000  1.0
  O  O5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.000  0.000  0.500  1.0
  O  O7  1  0.000  0.500  0.000  1.0
[/CIF]
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