The material described by Mg4CuO5 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with three equivalent Mg(1)O6 octahedra, edges with four equivalent Cu(1)O6 octahedra, and edges with five equivalent Mg(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Mg site, Mg(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Mg(2)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra,  an edgeedge with one Cu(1)O6 octahedra, edges with five equivalent Mg(1)O6 octahedra, and edges with six equivalent Mg(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Cu(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form CuO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with four equivalent Mg(2)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, and edges with eight equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1), two equivalent Mg(2), and two equivalent Cu(1) atoms to form OMg4Cu2 octahedra that share corners with two equivalent O(2)Mg6 octahedra, corners with four equivalent O(1)Mg4Cu2 octahedra, edges with three equivalent O(1)Mg4Cu2 octahedra, edges with four equivalent O(3)Mg4Cu2 octahedra, and edges with five equivalent O(2)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to two equivalent Mg(1) and four equivalent Mg(2) atoms to form OMg6 octahedra that share corners with two equivalent O(1)Mg4Cu2 octahedra, corners with two equivalent O(3)Mg4Cu2 octahedra, corners with two equivalent O(2)Mg6 octahedra,  an edgeedge with one O(3)Mg4Cu2 octahedra, edges with five equivalent O(1)Mg4Cu2 octahedra, and edges with six equivalent O(2)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to four equivalent Mg(1) and two equivalent Cu(1) atoms to form OMg4Cu2 octahedra that share corners with two equivalent O(3)Mg4Cu2 octahedra, corners with four equivalent O(2)Mg6 octahedra, edges with two equivalent O(3)Mg4Cu2 octahedra, edges with two equivalent O(2)Mg6 octahedra, and edges with eight equivalent O(1)Mg4Cu2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Mg4CuO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.958
_cell_length_b   7.958
_cell_length_c   7.958
_cell_angle_alpha   158.161
_cell_angle_beta   149.014
_cell_angle_gamma   38.231
_symmetry_Int_Tables_number   1
_cell_volume   96.387
_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  0.599  0.599  0.000  1.0
  Mg  Mg1  1  0.200  0.200  0.000  1.0
  Mg  Mg2  1  0.800  0.800  0.000  1.0
  Mg  Mg3  1  0.401  0.401  0.000  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  O  O5  1  0.898  0.398  0.500  1.0
  O  O6  1  0.700  0.200  0.500  1.0
  O  O7  1  0.300  0.800  0.500  1.0
  O  O8  1  0.500  0.000  0.500  1.0
  O  O9  1  0.102  0.602  0.500  1.0
[/CIF]
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The material described by Mg4CuO5 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with three equivalent Mg(1)O6 octahedra, edges with four equivalent Cu(1)O6 octahedra, and edges with five equivalent Mg(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Mg site, Mg(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Mg(2)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra,  an edgeedge with one Cu(1)O6 octahedra, edges with five equivalent Mg(1)O6 octahedra, and edges with six equivalent Mg(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Cu(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form CuO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with four equivalent Mg(2)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, and edges with eight equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1), two equivalent Mg(2), and two equivalent Cu(1) atoms to form OMg4Cu2 octahedra that share corners with two equivalent O(2)Mg6 octahedra, corners with four equivalent O(1)Mg4Cu2 octahedra, edges with three equivalent O(1)Mg4Cu2 octahedra, edges with four equivalent O(3)Mg4Cu2 octahedra, and edges with five equivalent O(2)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to two equivalent Mg(1) and four equivalent Mg(2) atoms to form OMg6 octahedra that share corners with two equivalent O(1)Mg4Cu2 octahedra, corners with two equivalent O(3)Mg4Cu2 octahedra, corners with two equivalent O(2)Mg6 octahedra,  an edgeedge with one O(3)Mg4Cu2 octahedra, edges with five equivalent O(1)Mg4Cu2 octahedra, and edges with six equivalent O(2)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to four equivalent Mg(1) and two equivalent Cu(1) atoms to form OMg4Cu2 octahedra that share corners with two equivalent O(3)Mg4Cu2 octahedra, corners with four equivalent O(2)Mg6 octahedra, edges with two equivalent O(3)Mg4Cu2 octahedra, edges with two equivalent O(2)Mg6 octahedra, and edges with eight equivalent O(1)Mg4Cu2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Mg4CuO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.958
_cell_length_b   7.958
_cell_length_c   7.958
_cell_angle_alpha   158.161
_cell_angle_beta   149.014
_cell_angle_gamma   38.231
_symmetry_Int_Tables_number   1
_cell_volume   96.387
_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  0.599  0.599  0.000  1.0
  Mg  Mg1  1  0.200  0.200  0.000  1.0
  Mg  Mg2  1  0.800  0.800  0.000  1.0
  Mg  Mg3  1  0.401  0.401  0.000  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  O  O5  1  0.898  0.398  0.500  1.0
  O  O6  1  0.700  0.200  0.500  1.0
  O  O7  1  0.300  0.800  0.500  1.0
  O  O8  1  0.500  0.000  0.500  1.0
  O  O9  1  0.102  0.602  0.500  1.0
[/CIF]
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