The structure described by MgGa4(CuO4)2 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. Cu(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted CuO6 octahedra that share corners with six equivalent Ga(1)O4 trigonal pyramids, edges with two equivalent Cu(1)O6 octahedra, edges with two equivalent Ga(2)O6 octahedra, and edges with two equivalent Ga(3)O6 octahedra. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form distorted GaO4 trigonal pyramids that share corners with three equivalent Ga(2)O6 octahedra, corners with three equivalent Ga(3)O6 octahedra, and corners with six equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-69°. In the second Ga site, Ga(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form GaO6 octahedra that share corners with six equivalent Ga(1)O4 trigonal pyramids, edges with two equivalent Ga(3)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. In the third Ga site, Ga(3) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form GaO6 octahedra that share corners with six equivalent Ga(1)O4 trigonal pyramids, edges with two equivalent Ga(2)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Cu(1), one Ga(1), one Ga(2), and one Ga(3) atom to form distorted OMgGa3Cu square pyramids that share corners with five equivalent O(1)MgGa3Cu square pyramids, corners with three equivalent O(3)Ga2Cu2 tetrahedra, edges with three equivalent O(1)MgGa3Cu square pyramids, and  an edgeedge with one O(3)Ga2Cu2 tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Mg(1), two equivalent Cu(1), one Ga(1), and one Ga(2) atom. In the third O site, O(3) is bonded to two equivalent Cu(1), one Ga(1), and one Ga(3) atom to form OGa2Cu2 tetrahedra that share corners with six equivalent O(1)MgGa3Cu square pyramids, corners with three equivalent O(3)Ga2Cu2 tetrahedra, and edges with two equivalent O(1)MgGa3Cu square pyramids. is represented by the CIF card [CIF]
data_MgGa4(CuO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.340
_cell_length_b   5.997
_cell_length_c   5.801
_cell_angle_alpha   61.075
_cell_angle_beta   62.774
_cell_angle_gamma   60.995
_symmetry_Int_Tables_number   1
_cell_volume   161.515
_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  0.625  0.125  0.125  1.0
  Ga  Ga1  1  0.102  0.995  0.952  1.0
  Ga  Ga2  1  0.148  0.255  0.298  1.0
  Ga  Ga3  1  0.125  0.625  0.625  1.0
  Ga  Ga4  1  0.625  0.125  0.625  1.0
  Cu  Cu5  1  0.625  0.625  0.125  1.0
  Cu  Cu6  1  0.625  0.625  0.625  1.0
  O  O7  1  0.361  0.347  0.392  1.0
  O  O8  1  0.318  0.877  0.403  1.0
  O  O9  1  0.361  0.347  0.901  1.0
  O  O10  1  0.800  0.388  0.406  1.0
  O  O11  1  0.450  0.862  0.844  1.0
  O  O12  1  0.889  0.903  0.349  1.0
  O  O13  1  0.932  0.373  0.847  1.0
  O  O14  1  0.889  0.903  0.858  1.0
[/CIF]
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The structure described by MgGa4(CuO4)2 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. Cu(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted CuO6 octahedra that share corners with six equivalent Ga(1)O4 trigonal pyramids, edges with two equivalent Cu(1)O6 octahedra, edges with two equivalent Ga(2)O6 octahedra, and edges with two equivalent Ga(3)O6 octahedra. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form distorted GaO4 trigonal pyramids that share corners with three equivalent Ga(2)O6 octahedra, corners with three equivalent Ga(3)O6 octahedra, and corners with six equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-69°. In the second Ga site, Ga(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form GaO6 octahedra that share corners with six equivalent Ga(1)O4 trigonal pyramids, edges with two equivalent Ga(3)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. In the third Ga site, Ga(3) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form GaO6 octahedra that share corners with six equivalent Ga(1)O4 trigonal pyramids, edges with two equivalent Ga(2)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Cu(1), one Ga(1), one Ga(2), and one Ga(3) atom to form distorted OMgGa3Cu square pyramids that share corners with five equivalent O(1)MgGa3Cu square pyramids, corners with three equivalent O(3)Ga2Cu2 tetrahedra, edges with three equivalent O(1)MgGa3Cu square pyramids, and  an edgeedge with one O(3)Ga2Cu2 tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Mg(1), two equivalent Cu(1), one Ga(1), and one Ga(2) atom. In the third O site, O(3) is bonded to two equivalent Cu(1), one Ga(1), and one Ga(3) atom to form OGa2Cu2 tetrahedra that share corners with six equivalent O(1)MgGa3Cu square pyramids, corners with three equivalent O(3)Ga2Cu2 tetrahedra, and edges with two equivalent O(1)MgGa3Cu square pyramids. is represented by the CIF card [CIF]
data_MgGa4(CuO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.340
_cell_length_b   5.997
_cell_length_c   5.801
_cell_angle_alpha   61.075
_cell_angle_beta   62.774
_cell_angle_gamma   60.995
_symmetry_Int_Tables_number   1
_cell_volume   161.515
_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  0.625  0.125  0.125  1.0
  Ga  Ga1  1  0.102  0.995  0.952  1.0
  Ga  Ga2  1  0.148  0.255  0.298  1.0
  Ga  Ga3  1  0.125  0.625  0.625  1.0
  Ga  Ga4  1  0.625  0.125  0.625  1.0
  Cu  Cu5  1  0.625  0.625  0.125  1.0
  Cu  Cu6  1  0.625  0.625  0.625  1.0
  O  O7  1  0.361  0.347  0.392  1.0
  O  O8  1  0.318  0.877  0.403  1.0
  O  O9  1  0.361  0.347  0.901  1.0
  O  O10  1  0.800  0.388  0.406  1.0
  O  O11  1  0.450  0.862  0.844  1.0
  O  O12  1  0.889  0.903  0.349  1.0
  O  O13  1  0.932  0.373  0.847  1.0
  O  O14  1  0.889  0.903  0.858  1.0
[/CIF]
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