The structure described by CaCu3Mn4O12 crystallizes in the cubic Im-3 space group. Ca(1) is bonded to twelve equivalent O(1) atoms to form CaO12 cuboctahedra that share faces with eight equivalent Mn(1)O6 octahedra. Mn(1) is bonded to six equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. O(1) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Mn(1), and one Cu(1) atom. is represented by the CIF file [CIF]
data_CaMn4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.408
_cell_length_b   6.408
_cell_length_c   6.408
_cell_angle_alpha   109.487
_cell_angle_beta   109.477
_cell_angle_gamma   109.451
_symmetry_Int_Tables_number   1
_cell_volume   202.571
_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
  Ca  Ca0  1  0.000  0.000  0.000  1.0
  Mn  Mn1  1  0.000  0.000  0.500  1.0
  Mn  Mn2  1  0.000  0.500  1.000  1.0
  Mn  Mn3  1  0.500  0.500  0.500  1.0
  Mn  Mn4  1  0.500  0.000  1.000  1.0
  Cu  Cu5  1  0.500  0.500  0.000  1.0
  Cu  Cu6  1  1.000  0.500  0.500  1.0
  Cu  Cu7  1  0.500  1.000  0.500  1.0
  O  O8  1  0.519  0.829  0.690  1.0
  O  O9  1  0.139  0.829  0.310  1.0
  O  O10  1  0.861  0.171  0.690  1.0
  O  O11  1  0.171  0.310  0.481  1.0
  O  O12  1  0.310  0.481  0.171  1.0
  O  O13  1  0.690  0.519  0.829  1.0
  O  O14  1  0.829  0.310  0.138  1.0
  O  O15  1  0.690  0.862  0.171  1.0
  O  O16  1  0.481  0.171  0.310  1.0
  O  O17  1  0.171  0.690  0.862  1.0
  O  O18  1  0.829  0.690  0.519  1.0
  O  O19  1  0.310  0.138  0.829  1.0
[/CIF]
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The structure described by CaCu3Mn4O12 crystallizes in the cubic Im-3 space group. Ca(1) is bonded to twelve equivalent O(1) atoms to form CaO12 cuboctahedra that share faces with eight equivalent Mn(1)O6 octahedra. Mn(1) is bonded to six equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. O(1) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Mn(1), and one Cu(1) atom. is represented by the CIF file [CIF]
data_CaMn4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.408
_cell_length_b   6.408
_cell_length_c   6.408
_cell_angle_alpha   109.487
_cell_angle_beta   109.477
_cell_angle_gamma   109.451
_symmetry_Int_Tables_number   1
_cell_volume   202.571
_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
  Ca  Ca0  1  0.000  0.000  0.000  1.0
  Mn  Mn1  1  0.000  0.000  0.500  1.0
  Mn  Mn2  1  0.000  0.500  1.000  1.0
  Mn  Mn3  1  0.500  0.500  0.500  1.0
  Mn  Mn4  1  0.500  0.000  1.000  1.0
  Cu  Cu5  1  0.500  0.500  0.000  1.0
  Cu  Cu6  1  1.000  0.500  0.500  1.0
  Cu  Cu7  1  0.500  1.000  0.500  1.0
  O  O8  1  0.519  0.829  0.690  1.0
  O  O9  1  0.139  0.829  0.310  1.0
  O  O10  1  0.861  0.171  0.690  1.0
  O  O11  1  0.171  0.310  0.481  1.0
  O  O12  1  0.310  0.481  0.171  1.0
  O  O13  1  0.690  0.519  0.829  1.0
  O  O14  1  0.829  0.310  0.138  1.0
  O  O15  1  0.690  0.862  0.171  1.0
  O  O16  1  0.481  0.171  0.310  1.0
  O  O17  1  0.171  0.690  0.862  1.0
  O  O18  1  0.829  0.690  0.519  1.0
  O  O19  1  0.310  0.138  0.829  1.0
[/CIF]
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