The material structure described by CuOMgO is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmme space group. Mg(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MgO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with eight equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-16°. Cu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CuO6 octahedra that share corners with six equivalent Cu(1)O6 octahedra, edges with four equivalent Cu(1)O6 octahedra, and edges with eight equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1) and four equivalent Cu(1) atoms to form distorted OMg2Cu4 octahedra that share corners with six equivalent O(1)Mg2Cu4 octahedra, edges with four equivalent O(1)Mg2Cu4 octahedra, and edges with eight equivalent O(2)Mg4Cu2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to four equivalent Mg(1) and two equivalent Cu(1) atoms to form OMg4Cu2 octahedra that share corners with six equivalent O(2)Mg4Cu2 octahedra, edges with four equivalent O(2)Mg4Cu2 octahedra, and edges with eight equivalent O(1)Mg2Cu4 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgCuO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.156
_cell_length_b   5.156
_cell_length_c   3.065
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   107.409
_symmetry_Int_Tables_number   1
_cell_volume   77.758
_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
  Mg  Mg0  1  0.000  0.000  0.000  1.0
  Mg  Mg1  1  0.500  0.500  0.000  1.0
  Cu  Cu2  1  0.500  0.000  0.500  1.0
  Cu  Cu3  1  0.000  0.500  0.500  1.0
  O  O4  1  0.750  0.250  0.096  1.0
  O  O5  1  0.250  0.750  0.904  1.0
  O  O6  1  0.750  0.750  0.500  1.0
  O  O7  1  0.250  0.250  0.500  1.0
[/CIF]
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The material structure described by CuOMgO is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmme space group. Mg(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MgO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with eight equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-16°. Cu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CuO6 octahedra that share corners with six equivalent Cu(1)O6 octahedra, edges with four equivalent Cu(1)O6 octahedra, and edges with eight equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1) and four equivalent Cu(1) atoms to form distorted OMg2Cu4 octahedra that share corners with six equivalent O(1)Mg2Cu4 octahedra, edges with four equivalent O(1)Mg2Cu4 octahedra, and edges with eight equivalent O(2)Mg4Cu2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to four equivalent Mg(1) and two equivalent Cu(1) atoms to form OMg4Cu2 octahedra that share corners with six equivalent O(2)Mg4Cu2 octahedra, edges with four equivalent O(2)Mg4Cu2 octahedra, and edges with eight equivalent O(1)Mg2Cu4 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgCuO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.156
_cell_length_b   5.156
_cell_length_c   3.065
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   107.409
_symmetry_Int_Tables_number   1
_cell_volume   77.758
_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
  Mg  Mg0  1  0.000  0.000  0.000  1.0
  Mg  Mg1  1  0.500  0.500  0.000  1.0
  Cu  Cu2  1  0.500  0.000  0.500  1.0
  Cu  Cu3  1  0.000  0.500  0.500  1.0
  O  O4  1  0.750  0.250  0.096  1.0
  O  O5  1  0.250  0.750  0.904  1.0
  O  O6  1  0.750  0.750  0.500  1.0
  O  O7  1  0.250  0.250  0.500  1.0
[/CIF]
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