The compound described by CuMn2O4 is Spinel-like structured and crystallizes in the trigonal R3m space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(4) and three equivalent O(3) atoms to form MnO4 tetrahedra that share corners with three equivalent Cu(2)O6 octahedra and corners with nine equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-62°. In the second Mn site, Mn(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with three equivalent Mn(1)O4 tetrahedra, corners with three equivalent Cu(1)O4 tetrahedra, edges with two equivalent Cu(2)O6 octahedra, and edges with four equivalent Mn(2)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(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-61°. In the second Cu site, Cu(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form CuO6 octahedra that share corners with three equivalent Mn(1)O4 tetrahedra, corners with three equivalent Cu(1)O4 tetrahedra, and edges with six equivalent Mn(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to three equivalent Mn(2) and one Cu(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn(2), one Cu(1), and one Cu(2) atom. In the third O site, O(3) is bonded to one Mn(1), two equivalent Mn(2), and one Cu(2) atom to form distorted OMn3Cu trigonal pyramids that share  a cornercorner with one O(4)Mn4 trigonal pyramid, corners with two equivalent O(3)Mn3Cu trigonal pyramids,  an edgeedge with one O(4)Mn4 trigonal pyramid, and edges with two equivalent O(3)Mn3Cu trigonal pyramids. In the fourth O site, O(4) is bonded to one Mn(1) and three equivalent Mn(2) atoms to form a mixture of distorted corner and edge-sharing OMn4 trigonal pyramids. is represented by the CIF card [CIF]
data_Mn2CuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.020
_cell_length_b   6.020
_cell_length_c   6.020
_cell_angle_alpha   60.302
_cell_angle_beta   60.302
_cell_angle_gamma   60.302
_symmetry_Int_Tables_number   1
_cell_volume   155.329
_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
  Mn  Mn0  1  0.998  0.998  0.998  1.0
  Mn  Mn1  1  0.873  0.376  0.376  1.0
  Mn  Mn2  1  0.376  0.376  0.873  1.0
  Mn  Mn3  1  0.376  0.873  0.376  1.0
  Cu  Cu4  1  0.751  0.751  0.751  1.0
  Cu  Cu5  1  0.375  0.375  0.375  1.0
  O  O6  1  0.619  0.619  0.619  1.0
  O  O7  1  0.620  0.163  0.620  1.0
  O  O8  1  0.620  0.620  0.163  1.0
  O  O9  1  0.163  0.620  0.620  1.0
  O  O10  1  0.583  0.132  0.132  1.0
  O  O11  1  0.132  0.583  0.132  1.0
  O  O12  1  0.132  0.132  0.583  1.0
  O  O13  1  0.134  0.134  0.134  1.0
[/CIF]
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The compound described by CuMn2O4 is Spinel-like structured and crystallizes in the trigonal R3m space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(4) and three equivalent O(3) atoms to form MnO4 tetrahedra that share corners with three equivalent Cu(2)O6 octahedra and corners with nine equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-62°. In the second Mn site, Mn(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with three equivalent Mn(1)O4 tetrahedra, corners with three equivalent Cu(1)O4 tetrahedra, edges with two equivalent Cu(2)O6 octahedra, and edges with four equivalent Mn(2)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(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-61°. In the second Cu site, Cu(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form CuO6 octahedra that share corners with three equivalent Mn(1)O4 tetrahedra, corners with three equivalent Cu(1)O4 tetrahedra, and edges with six equivalent Mn(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to three equivalent Mn(2) and one Cu(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn(2), one Cu(1), and one Cu(2) atom. In the third O site, O(3) is bonded to one Mn(1), two equivalent Mn(2), and one Cu(2) atom to form distorted OMn3Cu trigonal pyramids that share  a cornercorner with one O(4)Mn4 trigonal pyramid, corners with two equivalent O(3)Mn3Cu trigonal pyramids,  an edgeedge with one O(4)Mn4 trigonal pyramid, and edges with two equivalent O(3)Mn3Cu trigonal pyramids. In the fourth O site, O(4) is bonded to one Mn(1) and three equivalent Mn(2) atoms to form a mixture of distorted corner and edge-sharing OMn4 trigonal pyramids. is represented by the CIF card [CIF]
data_Mn2CuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.020
_cell_length_b   6.020
_cell_length_c   6.020
_cell_angle_alpha   60.302
_cell_angle_beta   60.302
_cell_angle_gamma   60.302
_symmetry_Int_Tables_number   1
_cell_volume   155.329
_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
  Mn  Mn0  1  0.998  0.998  0.998  1.0
  Mn  Mn1  1  0.873  0.376  0.376  1.0
  Mn  Mn2  1  0.376  0.376  0.873  1.0
  Mn  Mn3  1  0.376  0.873  0.376  1.0
  Cu  Cu4  1  0.751  0.751  0.751  1.0
  Cu  Cu5  1  0.375  0.375  0.375  1.0
  O  O6  1  0.619  0.619  0.619  1.0
  O  O7  1  0.620  0.163  0.620  1.0
  O  O8  1  0.620  0.620  0.163  1.0
  O  O9  1  0.163  0.620  0.620  1.0
  O  O10  1  0.583  0.132  0.132  1.0
  O  O11  1  0.132  0.583  0.132  1.0
  O  O12  1  0.132  0.132  0.583  1.0
  O  O13  1  0.134  0.134  0.134  1.0
[/CIF]
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