The compound described by MgMn3O6 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MgO6 octahedra that share corners with four equivalent Mn(2)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, and faces with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted square co-planar geometry to four equivalent O(2) atoms. In the second Mn site, Mn(2) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form MnO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, edges with four equivalent Mn(2)O6 octahedra, and  a faceface with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Mg(1) and two equivalent Mn(2) atoms. In the second O site, O(2) is bonded to one Mg(1), one Mn(2), and two equivalent Mn(1) atoms to form a mixture of distorted edge and corner-sharing OMgMn3 tetrahedra. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgMn3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.905
_cell_length_b   5.559
_cell_length_c   7.848
_cell_angle_alpha   92.117
_cell_angle_beta   100.664
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   124.440
_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
  Mg  Mg0  1  0.500  0.500  0.000  1.0
  Mn  Mn1  1  0.000  0.000  0.000  1.0
  Mn  Mn2  1  0.667  0.442  0.333  1.0
  Mn  Mn3  1  0.333  0.558  0.667  1.0
  O  O4  1  0.905  0.412  0.810  1.0
  O  O5  1  0.095  0.588  0.190  1.0
  O  O6  1  0.558  0.178  0.115  1.0
  O  O7  1  0.442  0.822  0.885  1.0
  O  O8  1  0.769  0.690  0.538  1.0
  O  O9  1  0.231  0.310  0.462  1.0
[/CIF]
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The compound described by MgMn3O6 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MgO6 octahedra that share corners with four equivalent Mn(2)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, and faces with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted square co-planar geometry to four equivalent O(2) atoms. In the second Mn site, Mn(2) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form MnO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, edges with four equivalent Mn(2)O6 octahedra, and  a faceface with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Mg(1) and two equivalent Mn(2) atoms. In the second O site, O(2) is bonded to one Mg(1), one Mn(2), and two equivalent Mn(1) atoms to form a mixture of distorted edge and corner-sharing OMgMn3 tetrahedra. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgMn3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.905
_cell_length_b   5.559
_cell_length_c   7.848
_cell_angle_alpha   92.117
_cell_angle_beta   100.664
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   124.440
_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
  Mg  Mg0  1  0.500  0.500  0.000  1.0
  Mn  Mn1  1  0.000  0.000  0.000  1.0
  Mn  Mn2  1  0.667  0.442  0.333  1.0
  Mn  Mn3  1  0.333  0.558  0.667  1.0
  O  O4  1  0.905  0.412  0.810  1.0
  O  O5  1  0.095  0.588  0.190  1.0
  O  O6  1  0.558  0.178  0.115  1.0
  O  O7  1  0.442  0.822  0.885  1.0
  O  O8  1  0.769  0.690  0.538  1.0
  O  O9  1  0.231  0.310  0.462  1.0
[/CIF]
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