The material structure described by Mn3Cu3O8 is Spinel-like structured and crystallizes in the trigonal R-3m space group. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Cu(1)O4 tetrahedra, edges with two equivalent Cu(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1) and three equivalent O(2) atoms to form CuO4 tetrahedra that share corners with three equivalent Cu(2)O6 octahedra and corners with nine equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-65°. In the second Cu site, Cu(2) is bonded to six equivalent O(2) atoms to form CuO6 octahedra that share corners with six equivalent Cu(1)O4 tetrahedra and edges with six equivalent Mn(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Mn(1) and one Cu(1) atom to form distorted OMn3Cu trigonal pyramids that share corners with three equivalent O(1)Mn3Cu trigonal pyramids, corners with nine equivalent O(2)Mn2Cu2 trigonal pyramids, and edges with three equivalent O(2)Mn2Cu2 trigonal pyramids. In the second O site, O(2) is bonded to two equivalent Mn(1), one Cu(1), and one Cu(2) atom to form distorted OMn2Cu2 trigonal pyramids that share corners with three equivalent O(1)Mn3Cu trigonal pyramids, corners with nine equivalent O(2)Mn2Cu2 trigonal pyramids,  an edgeedge with one O(1)Mn3Cu trigonal pyramid, and edges with two equivalent O(2)Mn2Cu2 trigonal pyramids. is represented by the CIF card [CIF]
data_Mn3Cu3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.883
_cell_length_b   5.883
_cell_length_c   5.883
_cell_angle_alpha   58.870
_cell_angle_beta   58.870
_cell_angle_gamma   58.870
_symmetry_Int_Tables_number   1
_cell_volume   140.242
_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
  Mn  Mn0  1  0.125  0.625  0.625  1.0
  Mn  Mn1  1  0.625  0.125  0.625  1.0
  Mn  Mn2  1  0.625  0.625  0.125  1.0
  Cu  Cu3  1  1.000  1.000  1.000  1.0
  Cu  Cu4  1  0.250  0.250  0.250  1.0
  Cu  Cu5  1  0.625  0.625  0.625  1.0
  O  O6  1  0.387  0.387  0.387  1.0
  O  O7  1  0.377  0.377  0.835  1.0
  O  O8  1  0.377  0.835  0.377  1.0
  O  O9  1  0.835  0.377  0.377  1.0
  O  O10  1  0.415  0.873  0.873  1.0
  O  O11  1  0.873  0.415  0.873  1.0
  O  O12  1  0.873  0.873  0.415  1.0
  O  O13  1  0.863  0.863  0.863  1.0
[/CIF]
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The material structure described by Mn3Cu3O8 is Spinel-like structured and crystallizes in the trigonal R-3m space group. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Cu(1)O4 tetrahedra, edges with two equivalent Cu(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1) and three equivalent O(2) atoms to form CuO4 tetrahedra that share corners with three equivalent Cu(2)O6 octahedra and corners with nine equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-65°. In the second Cu site, Cu(2) is bonded to six equivalent O(2) atoms to form CuO6 octahedra that share corners with six equivalent Cu(1)O4 tetrahedra and edges with six equivalent Mn(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Mn(1) and one Cu(1) atom to form distorted OMn3Cu trigonal pyramids that share corners with three equivalent O(1)Mn3Cu trigonal pyramids, corners with nine equivalent O(2)Mn2Cu2 trigonal pyramids, and edges with three equivalent O(2)Mn2Cu2 trigonal pyramids. In the second O site, O(2) is bonded to two equivalent Mn(1), one Cu(1), and one Cu(2) atom to form distorted OMn2Cu2 trigonal pyramids that share corners with three equivalent O(1)Mn3Cu trigonal pyramids, corners with nine equivalent O(2)Mn2Cu2 trigonal pyramids,  an edgeedge with one O(1)Mn3Cu trigonal pyramid, and edges with two equivalent O(2)Mn2Cu2 trigonal pyramids. is represented by the CIF card [CIF]
data_Mn3Cu3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.883
_cell_length_b   5.883
_cell_length_c   5.883
_cell_angle_alpha   58.870
_cell_angle_beta   58.870
_cell_angle_gamma   58.870
_symmetry_Int_Tables_number   1
_cell_volume   140.242
_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
  Mn  Mn0  1  0.125  0.625  0.625  1.0
  Mn  Mn1  1  0.625  0.125  0.625  1.0
  Mn  Mn2  1  0.625  0.625  0.125  1.0
  Cu  Cu3  1  1.000  1.000  1.000  1.0
  Cu  Cu4  1  0.250  0.250  0.250  1.0
  Cu  Cu5  1  0.625  0.625  0.625  1.0
  O  O6  1  0.387  0.387  0.387  1.0
  O  O7  1  0.377  0.377  0.835  1.0
  O  O8  1  0.377  0.835  0.377  1.0
  O  O9  1  0.835  0.377  0.377  1.0
  O  O10  1  0.415  0.873  0.873  1.0
  O  O11  1  0.873  0.415  0.873  1.0
  O  O12  1  0.873  0.873  0.415  1.0
  O  O13  1  0.863  0.863  0.863  1.0
[/CIF]
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