The material described by Mn4CuO8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Mn(2)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, and edges with four equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-15°. In the second Mn site, Mn(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, and edges with four equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-15°. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Cu(1)O6 octahedra. Cu(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CuO6 octahedra that share edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Mn(3)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Mn(3) and one Cu(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Mn(1), one Mn(2), one Mn(3), and one Cu(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Mn(1), one Mn(2), and two equivalent Mn(3) atoms. is represented by the CIF card [CIF]
data_Mn4CuO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.011
_cell_length_b   6.011
_cell_length_c   6.101
_cell_angle_alpha   87.403
_cell_angle_beta   59.563
_cell_angle_gamma   57.873
_symmetry_Int_Tables_number   1
_cell_volume   153.169
_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  0.000  0.500  0.500  1.0
  Mn  Mn1  1  0.000  0.000  0.000  1.0
  Mn  Mn2  1  0.500  0.000  0.000  1.0
  Mn  Mn3  1  0.000  0.500  0.000  1.0
  Cu  Cu4  1  0.500  0.500  0.000  1.0
  O  O5  1  0.461  0.263  0.802  1.0
  O  O6  1  0.976  0.280  0.802  1.0
  O  O7  1  0.478  0.778  0.802  1.0
  O  O8  1  0.963  0.742  0.779  1.0
  O  O9  1  0.037  0.258  0.221  1.0
  O  O10  1  0.522  0.222  0.198  1.0
  O  O11  1  0.024  0.720  0.198  1.0
  O  O12  1  0.539  0.737  0.198  1.0
[/CIF]
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The material described by Mn4CuO8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Mn(2)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, and edges with four equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-15°. In the second Mn site, Mn(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, and edges with four equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-15°. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Cu(1)O6 octahedra. Cu(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CuO6 octahedra that share edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Mn(3)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Mn(3) and one Cu(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Mn(1), one Mn(2), one Mn(3), and one Cu(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Mn(1), one Mn(2), and two equivalent Mn(3) atoms. is represented by the CIF card [CIF]
data_Mn4CuO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.011
_cell_length_b   6.011
_cell_length_c   6.101
_cell_angle_alpha   87.403
_cell_angle_beta   59.563
_cell_angle_gamma   57.873
_symmetry_Int_Tables_number   1
_cell_volume   153.169
_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  0.000  0.500  0.500  1.0
  Mn  Mn1  1  0.000  0.000  0.000  1.0
  Mn  Mn2  1  0.500  0.000  0.000  1.0
  Mn  Mn3  1  0.000  0.500  0.000  1.0
  Cu  Cu4  1  0.500  0.500  0.000  1.0
  O  O5  1  0.461  0.263  0.802  1.0
  O  O6  1  0.976  0.280  0.802  1.0
  O  O7  1  0.478  0.778  0.802  1.0
  O  O8  1  0.963  0.742  0.779  1.0
  O  O9  1  0.037  0.258  0.221  1.0
  O  O10  1  0.522  0.222  0.198  1.0
  O  O11  1  0.024  0.720  0.198  1.0
  O  O12  1  0.539  0.737  0.198  1.0
[/CIF]
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