The structure described by Mn4ZnO8 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Zn(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. In the second Mn site, Mn(2) is bonded to six equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Zn(1)O6 octahedra and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 15°. Zn(1) is bonded to six equivalent O(1) atoms to form distorted ZnO6 octahedra that share corners with six equivalent Mn(2)O6 octahedra and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a see-saw-like geometry to one Mn(2), two equivalent Mn(1), and one Zn(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_Mn4ZnO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.073
_cell_length_b   6.073
_cell_length_c   6.073
_cell_angle_alpha   59.184
_cell_angle_beta   59.184
_cell_angle_gamma   59.184
_symmetry_Int_Tables_number   1
_cell_volume   155.458
_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  0.500  0.000  0.500  1.0
  Mn  Mn2  1  0.500  0.500  0.000  1.0
  Mn  Mn3  1  0.000  0.000  0.000  1.0
  Zn  Zn4  1  0.500  0.500  0.500  1.0
  O  O5  1  0.296  0.749  0.749  1.0
  O  O6  1  0.251  0.251  0.704  1.0
  O  O7  1  0.704  0.251  0.251  1.0
  O  O8  1  0.251  0.704  0.251  1.0
  O  O9  1  0.269  0.269  0.269  1.0
  O  O10  1  0.731  0.731  0.731  1.0
  O  O11  1  0.749  0.296  0.749  1.0
  O  O12  1  0.749  0.749  0.296  1.0
[/CIF]
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The structure described by Mn4ZnO8 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Zn(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. In the second Mn site, Mn(2) is bonded to six equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Zn(1)O6 octahedra and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 15°. Zn(1) is bonded to six equivalent O(1) atoms to form distorted ZnO6 octahedra that share corners with six equivalent Mn(2)O6 octahedra and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a see-saw-like geometry to one Mn(2), two equivalent Mn(1), and one Zn(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_Mn4ZnO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.073
_cell_length_b   6.073
_cell_length_c   6.073
_cell_angle_alpha   59.184
_cell_angle_beta   59.184
_cell_angle_gamma   59.184
_symmetry_Int_Tables_number   1
_cell_volume   155.458
_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  0.500  0.000  0.500  1.0
  Mn  Mn2  1  0.500  0.500  0.000  1.0
  Mn  Mn3  1  0.000  0.000  0.000  1.0
  Zn  Zn4  1  0.500  0.500  0.500  1.0
  O  O5  1  0.296  0.749  0.749  1.0
  O  O6  1  0.251  0.251  0.704  1.0
  O  O7  1  0.704  0.251  0.251  1.0
  O  O8  1  0.251  0.704  0.251  1.0
  O  O9  1  0.269  0.269  0.269  1.0
  O  O10  1  0.731  0.731  0.731  1.0
  O  O11  1  0.749  0.296  0.749  1.0
  O  O12  1  0.749  0.749  0.296  1.0
[/CIF]
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