The material described by Mn4(CuO4)3 crystallizes in the trigonal R-3 space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 42-43°. In the second Mn site, Mn(2) is bonded to six equivalent O(1) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 42°. Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one Cu(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Mn(1) and one Cu(1) atom. is represented by the CIF card [CIF]
data_Mn4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.290
_cell_length_b   6.290
_cell_length_c   6.306
_cell_angle_alpha   70.457
_cell_angle_beta   109.511
_cell_angle_gamma   70.594
_symmetry_Int_Tables_number   1
_cell_volume   191.938
_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  0.500  1.000  0.000  1.0
  Mn  Mn2  1  0.000  0.500  1.000  1.0
  Mn  Mn3  1  1.000  0.000  0.500  1.0
  Cu  Cu4  1  0.500  1.000  0.500  1.0
  Cu  Cu5  1  0.000  0.500  0.500  1.0
  Cu  Cu6  1  0.500  0.500  1.000  1.0
  O  O7  1  0.136  0.686  0.818  1.0
  O  O8  1  0.504  0.317  0.821  1.0
  O  O9  1  0.496  0.683  0.179  1.0
  O  O10  1  0.820  0.496  0.683  1.0
  O  O11  1  0.317  0.179  0.138  1.0
  O  O12  1  0.683  0.821  0.862  1.0
  O  O13  1  0.178  0.136  0.682  1.0
  O  O14  1  0.686  0.178  0.504  1.0
  O  O15  1  0.864  0.314  0.182  1.0
  O  O16  1  0.822  0.864  0.318  1.0
  O  O17  1  0.180  0.504  0.317  1.0
  O  O18  1  0.314  0.822  0.496  1.0
[/CIF]
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The material described by Mn4(CuO4)3 crystallizes in the trigonal R-3 space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 42-43°. In the second Mn site, Mn(2) is bonded to six equivalent O(1) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 42°. Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one Cu(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Mn(1) and one Cu(1) atom. is represented by the CIF card [CIF]
data_Mn4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.290
_cell_length_b   6.290
_cell_length_c   6.306
_cell_angle_alpha   70.457
_cell_angle_beta   109.511
_cell_angle_gamma   70.594
_symmetry_Int_Tables_number   1
_cell_volume   191.938
_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  0.500  1.000  0.000  1.0
  Mn  Mn2  1  0.000  0.500  1.000  1.0
  Mn  Mn3  1  1.000  0.000  0.500  1.0
  Cu  Cu4  1  0.500  1.000  0.500  1.0
  Cu  Cu5  1  0.000  0.500  0.500  1.0
  Cu  Cu6  1  0.500  0.500  1.000  1.0
  O  O7  1  0.136  0.686  0.818  1.0
  O  O8  1  0.504  0.317  0.821  1.0
  O  O9  1  0.496  0.683  0.179  1.0
  O  O10  1  0.820  0.496  0.683  1.0
  O  O11  1  0.317  0.179  0.138  1.0
  O  O12  1  0.683  0.821  0.862  1.0
  O  O13  1  0.178  0.136  0.682  1.0
  O  O14  1  0.686  0.178  0.504  1.0
  O  O15  1  0.864  0.314  0.182  1.0
  O  O16  1  0.822  0.864  0.318  1.0
  O  O17  1  0.180  0.504  0.317  1.0
  O  O18  1  0.314  0.822  0.496  1.0
[/CIF]
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