The compound described by Mn3O4 is Hausmannite structured and crystallizes in the monoclinic C2/m space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-60°. In the second Mn site, Mn(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Mn(1)O4 tetrahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with four equivalent Mn(3)O6 octahedra. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Mn(1)O4 tetrahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. In the fourth Mn site, Mn(4) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Mn(1)O4 tetrahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Mn(3)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Mn(1), one Mn(2), one Mn(3), and one Mn(4) atom to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids. In the second O site, O(2) is bonded to one Mn(1), one Mn(2), and two equivalent Mn(3) atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids. In the third O site, O(3) is bonded to one Mn(1), one Mn(4), and two equivalent Mn(3) atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids. is represented by the CIF file [CIF]
data_Mn3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.743
_cell_length_b   6.225
_cell_length_c   5.751
_cell_angle_alpha   62.367
_cell_angle_beta   89.966
_cell_angle_gamma   62.504
_symmetry_Int_Tables_number   1
_cell_volume   155.514
_cell_formula_units_Z   2
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  0.126  0.248  0.375  1.0
  Mn  Mn1  1  0.874  0.752  0.625  1.0
  Mn  Mn2  1  0.500  0.500  0.500  1.0
  Mn  Mn3  1  0.000  0.000  0.000  1.0
  Mn  Mn4  1  0.500  0.000  0.000  1.0
  Mn  Mn5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.269  0.514  0.242  1.0
  O  O7  1  0.258  0.984  0.230  1.0
  O  O8  1  0.742  0.015  0.217  1.0
  O  O9  1  0.742  0.016  0.770  1.0
  O  O10  1  0.283  0.486  0.759  1.0
  O  O11  1  0.731  0.486  0.758  1.0
  O  O12  1  0.717  0.514  0.241  1.0
  O  O13  1  0.258  0.985  0.783  1.0
[/CIF]
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The compound described by Mn3O4 is Hausmannite structured and crystallizes in the monoclinic C2/m space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-60°. In the second Mn site, Mn(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Mn(1)O4 tetrahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with four equivalent Mn(3)O6 octahedra. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Mn(1)O4 tetrahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. In the fourth Mn site, Mn(4) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Mn(1)O4 tetrahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Mn(3)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Mn(1), one Mn(2), one Mn(3), and one Mn(4) atom to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids. In the second O site, O(2) is bonded to one Mn(1), one Mn(2), and two equivalent Mn(3) atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids. In the third O site, O(3) is bonded to one Mn(1), one Mn(4), and two equivalent Mn(3) atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids. is represented by the CIF file [CIF]
data_Mn3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.743
_cell_length_b   6.225
_cell_length_c   5.751
_cell_angle_alpha   62.367
_cell_angle_beta   89.966
_cell_angle_gamma   62.504
_symmetry_Int_Tables_number   1
_cell_volume   155.514
_cell_formula_units_Z   2
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  0.126  0.248  0.375  1.0
  Mn  Mn1  1  0.874  0.752  0.625  1.0
  Mn  Mn2  1  0.500  0.500  0.500  1.0
  Mn  Mn3  1  0.000  0.000  0.000  1.0
  Mn  Mn4  1  0.500  0.000  0.000  1.0
  Mn  Mn5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.269  0.514  0.242  1.0
  O  O7  1  0.258  0.984  0.230  1.0
  O  O8  1  0.742  0.015  0.217  1.0
  O  O9  1  0.742  0.016  0.770  1.0
  O  O10  1  0.283  0.486  0.759  1.0
  O  O11  1  0.731  0.486  0.758  1.0
  O  O12  1  0.717  0.514  0.241  1.0
  O  O13  1  0.258  0.985  0.783  1.0
[/CIF]
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