The material described by CuMn2O4 is Spinel structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with six equivalent Cu(1)O4 tetrahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Cu(1)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with six equivalent Cu(1)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. In the fourth Mn site, Mn(4) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with six equivalent Cu(1)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. Cu(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form CuO4 tetrahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, corners with three equivalent Mn(3)O6 octahedra, and corners with three equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-60°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mn(1), one Mn(2), one Mn(3), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing OMn3Cu trigonal pyramids. In the second O site, O(2) is bonded to one Mn(1), one Mn(2), one Mn(4), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing OMn3Cu trigonal pyramids. In the third O site, O(3) is bonded to one Mn(2), one Mn(3), one Mn(4), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing OMn3Cu trigonal pyramids. In the fourth O site, O(4) is bonded to one Mn(1), one Mn(3), one Mn(4), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing OMn3Cu trigonal pyramids. is represented by the CIF card [CIF]
data_Mn2CuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.955
_cell_length_b   5.992
_cell_length_c   6.008
_cell_angle_alpha   60.553
_cell_angle_beta   59.492
_cell_angle_gamma   59.752
_symmetry_Int_Tables_number   1
_cell_volume   151.325
_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  0.500  0.000  0.500  1.0
  Mn  Mn1  1  0.000  0.500  0.500  1.0
  Mn  Mn2  1  0.500  0.500  0.000  1.0
  Mn  Mn3  1  0.500  0.500  0.500  1.0
  Cu  Cu4  1  0.127  0.124  0.124  1.0
  Cu  Cu5  1  0.873  0.876  0.876  1.0
  O  O6  1  0.742  0.734  0.736  1.0
  O  O7  1  0.264  0.264  0.711  1.0
  O  O8  1  0.264  0.712  0.263  1.0
  O  O9  1  0.722  0.259  0.259  1.0
  O  O10  1  0.736  0.288  0.737  1.0
  O  O11  1  0.278  0.741  0.741  1.0
  O  O12  1  0.258  0.266  0.264  1.0
  O  O13  1  0.736  0.736  0.289  1.0
[/CIF]
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The material described by CuMn2O4 is Spinel structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with six equivalent Cu(1)O4 tetrahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Cu(1)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with six equivalent Cu(1)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. In the fourth Mn site, Mn(4) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with six equivalent Cu(1)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. Cu(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form CuO4 tetrahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, corners with three equivalent Mn(3)O6 octahedra, and corners with three equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-60°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mn(1), one Mn(2), one Mn(3), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing OMn3Cu trigonal pyramids. In the second O site, O(2) is bonded to one Mn(1), one Mn(2), one Mn(4), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing OMn3Cu trigonal pyramids. In the third O site, O(3) is bonded to one Mn(2), one Mn(3), one Mn(4), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing OMn3Cu trigonal pyramids. In the fourth O site, O(4) is bonded to one Mn(1), one Mn(3), one Mn(4), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing OMn3Cu trigonal pyramids. is represented by the CIF card [CIF]
data_Mn2CuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.955
_cell_length_b   5.992
_cell_length_c   6.008
_cell_angle_alpha   60.553
_cell_angle_beta   59.492
_cell_angle_gamma   59.752
_symmetry_Int_Tables_number   1
_cell_volume   151.325
_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  0.500  0.000  0.500  1.0
  Mn  Mn1  1  0.000  0.500  0.500  1.0
  Mn  Mn2  1  0.500  0.500  0.000  1.0
  Mn  Mn3  1  0.500  0.500  0.500  1.0
  Cu  Cu4  1  0.127  0.124  0.124  1.0
  Cu  Cu5  1  0.873  0.876  0.876  1.0
  O  O6  1  0.742  0.734  0.736  1.0
  O  O7  1  0.264  0.264  0.711  1.0
  O  O8  1  0.264  0.712  0.263  1.0
  O  O9  1  0.722  0.259  0.259  1.0
  O  O10  1  0.736  0.288  0.737  1.0
  O  O11  1  0.278  0.741  0.741  1.0
  O  O12  1  0.258  0.266  0.264  1.0
  O  O13  1  0.736  0.736  0.289  1.0
[/CIF]
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