The material structure described by Mn3NiCu2O8 is Spinel-derived 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 Ni(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. Ni(1) is bonded to six equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Cu(1)O4 tetrahedra and edges with six equivalent Mn(1)O6 octahedra. Cu(1) is bonded to one O(1) and three equivalent O(2) atoms to form CuO4 tetrahedra that share corners with three equivalent Ni(1)O6 octahedra and corners with nine equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-62°. 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 corner-sharing OMn3Cu trigonal pyramids. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn(1), one Ni(1), and one Cu(1) atom. is represented by the CIF file [CIF]
data_Mn3Cu2NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.946
_cell_length_b   5.948
_cell_length_c   5.946
_cell_angle_alpha   90.000
_cell_angle_beta   60.000
_cell_angle_gamma   119.992
_symmetry_Int_Tables_number   1
_cell_volume   148.731
_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  0.500  0.500  0.500  1.0
  Mn  Mn1  1  0.000  0.500  0.000  1.0
  Mn  Mn2  1  0.000  0.500  0.500  1.0
  Cu  Cu3  1  0.254  0.130  0.123  1.0
  Cu  Cu4  1  0.746  0.870  0.877  1.0
  Ni  Ni5  1  0.500  0.000  0.500  1.0
  O  O6  1  0.984  0.725  0.258  1.0
  O  O7  1  0.991  0.279  0.254  1.0
  O  O8  1  0.533  0.279  0.713  1.0
  O  O9  1  0.533  0.279  0.254  1.0
  O  O10  1  0.016  0.275  0.742  1.0
  O  O11  1  0.009  0.721  0.746  1.0
  O  O12  1  0.467  0.721  0.287  1.0
  O  O13  1  0.467  0.721  0.746  1.0
[/CIF]
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The material structure described by Mn3NiCu2O8 is Spinel-derived 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 Ni(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. Ni(1) is bonded to six equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Cu(1)O4 tetrahedra and edges with six equivalent Mn(1)O6 octahedra. Cu(1) is bonded to one O(1) and three equivalent O(2) atoms to form CuO4 tetrahedra that share corners with three equivalent Ni(1)O6 octahedra and corners with nine equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-62°. 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 corner-sharing OMn3Cu trigonal pyramids. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn(1), one Ni(1), and one Cu(1) atom. is represented by the CIF file [CIF]
data_Mn3Cu2NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.946
_cell_length_b   5.948
_cell_length_c   5.946
_cell_angle_alpha   90.000
_cell_angle_beta   60.000
_cell_angle_gamma   119.992
_symmetry_Int_Tables_number   1
_cell_volume   148.731
_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  0.500  0.500  0.500  1.0
  Mn  Mn1  1  0.000  0.500  0.000  1.0
  Mn  Mn2  1  0.000  0.500  0.500  1.0
  Cu  Cu3  1  0.254  0.130  0.123  1.0
  Cu  Cu4  1  0.746  0.870  0.877  1.0
  Ni  Ni5  1  0.500  0.000  0.500  1.0
  O  O6  1  0.984  0.725  0.258  1.0
  O  O7  1  0.991  0.279  0.254  1.0
  O  O8  1  0.533  0.279  0.713  1.0
  O  O9  1  0.533  0.279  0.254  1.0
  O  O10  1  0.016  0.275  0.742  1.0
  O  O11  1  0.009  0.721  0.746  1.0
  O  O12  1  0.467  0.721  0.287  1.0
  O  O13  1  0.467  0.721  0.746  1.0
[/CIF]
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