The crystal structure described by Mn5O8 is beta indium sulfide-like structured and crystallizes in the trigonal R-3m space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to six equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 15°. In the second Mn site, Mn(2) is bonded to six equivalent O(2) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 15°. In the third Mn site, Mn(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form edge-sharing MnO6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn(3) atoms. In the second O site, O(2) 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 Crystallographic Information File (CIF) [CIF]
data_Mn5O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.188
_cell_length_b   6.188
_cell_length_c   6.188
_cell_angle_alpha   57.961
_cell_angle_beta   57.961
_cell_angle_gamma   57.961
_symmetry_Int_Tables_number   1
_cell_volume   159.683
_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  0.000  0.000  0.000  1.0
  Mn  Mn2  1  0.500  0.500  0.000  1.0
  Mn  Mn3  1  0.500  0.000  0.500  1.0
  Mn  Mn4  1  0.000  0.500  0.500  1.0
  O  O5  1  0.731  0.731  0.731  1.0
  O  O6  1  0.248  0.248  0.706  1.0
  O  O7  1  0.248  0.706  0.248  1.0
  O  O8  1  0.706  0.248  0.248  1.0
  O  O9  1  0.294  0.752  0.752  1.0
  O  O10  1  0.752  0.294  0.752  1.0
  O  O11  1  0.752  0.752  0.294  1.0
  O  O12  1  0.269  0.269  0.269  1.0
[/CIF]
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The crystal structure described by Mn5O8 is beta indium sulfide-like structured and crystallizes in the trigonal R-3m space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to six equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 15°. In the second Mn site, Mn(2) is bonded to six equivalent O(2) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 15°. In the third Mn site, Mn(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form edge-sharing MnO6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn(3) atoms. In the second O site, O(2) 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 Crystallographic Information File (CIF) [CIF]
data_Mn5O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.188
_cell_length_b   6.188
_cell_length_c   6.188
_cell_angle_alpha   57.961
_cell_angle_beta   57.961
_cell_angle_gamma   57.961
_symmetry_Int_Tables_number   1
_cell_volume   159.683
_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  0.000  0.000  0.000  1.0
  Mn  Mn2  1  0.500  0.500  0.000  1.0
  Mn  Mn3  1  0.500  0.000  0.500  1.0
  Mn  Mn4  1  0.000  0.500  0.500  1.0
  O  O5  1  0.731  0.731  0.731  1.0
  O  O6  1  0.248  0.248  0.706  1.0
  O  O7  1  0.248  0.706  0.248  1.0
  O  O8  1  0.706  0.248  0.248  1.0
  O  O9  1  0.294  0.752  0.752  1.0
  O  O10  1  0.752  0.294  0.752  1.0
  O  O11  1  0.752  0.752  0.294  1.0
  O  O12  1  0.269  0.269  0.269  1.0
[/CIF]
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