The material described by Mn4Zn(CuO4)3 crystallizes in the cubic Im-3 space group. 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 Zn(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. Zn(1) is bonded to twelve equivalent O(1) atoms to form ZnO12 cuboctahedra that share faces with eight equivalent Mn(1)O6 octahedra. O(1) is bonded in a distorted trigonal planar geometry to two equivalent Mn(1), one Cu(1), and one Zn(1) atom. is represented by the CIF card [CIF]
data_Mn4Zn(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.373
_cell_length_b   6.373
_cell_length_c   6.373
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   199.284
_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  0.000  1.0
  Mn  Mn1  1  0.500  0.000  0.000  1.0
  Mn  Mn2  1  0.500  0.500  0.500  1.0
  Mn  Mn3  1  0.000  0.000  0.500  1.0
  Zn  Zn4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.500  0.000  0.500  1.0
  Cu  Cu6  1  0.500  0.500  0.000  1.0
  Cu  Cu7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.309  0.139  0.830  1.0
  O  O9  1  0.691  0.861  0.170  1.0
  O  O10  1  0.691  0.521  0.830  1.0
  O  O11  1  0.479  0.170  0.309  1.0
  O  O12  1  0.170  0.309  0.479  1.0
  O  O13  1  0.830  0.309  0.139  1.0
  O  O14  1  0.861  0.170  0.691  1.0
  O  O15  1  0.830  0.691  0.521  1.0
  O  O16  1  0.309  0.479  0.170  1.0
  O  O17  1  0.521  0.830  0.691  1.0
  O  O18  1  0.170  0.691  0.861  1.0
  O  O19  1  0.139  0.830  0.309  1.0
[/CIF]
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The material described by Mn4Zn(CuO4)3 crystallizes in the cubic Im-3 space group. 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 Zn(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. Zn(1) is bonded to twelve equivalent O(1) atoms to form ZnO12 cuboctahedra that share faces with eight equivalent Mn(1)O6 octahedra. O(1) is bonded in a distorted trigonal planar geometry to two equivalent Mn(1), one Cu(1), and one Zn(1) atom. is represented by the CIF card [CIF]
data_Mn4Zn(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.373
_cell_length_b   6.373
_cell_length_c   6.373
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   199.284
_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  0.000  1.0
  Mn  Mn1  1  0.500  0.000  0.000  1.0
  Mn  Mn2  1  0.500  0.500  0.500  1.0
  Mn  Mn3  1  0.000  0.000  0.500  1.0
  Zn  Zn4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.500  0.000  0.500  1.0
  Cu  Cu6  1  0.500  0.500  0.000  1.0
  Cu  Cu7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.309  0.139  0.830  1.0
  O  O9  1  0.691  0.861  0.170  1.0
  O  O10  1  0.691  0.521  0.830  1.0
  O  O11  1  0.479  0.170  0.309  1.0
  O  O12  1  0.170  0.309  0.479  1.0
  O  O13  1  0.830  0.309  0.139  1.0
  O  O14  1  0.861  0.170  0.691  1.0
  O  O15  1  0.830  0.691  0.521  1.0
  O  O16  1  0.309  0.479  0.170  1.0
  O  O17  1  0.521  0.830  0.691  1.0
  O  O18  1  0.170  0.691  0.861  1.0
  O  O19  1  0.139  0.830  0.309  1.0
[/CIF]
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