The material structure described by MgMn3O6 crystallizes in the monoclinic Cm space group. Mg(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form MgO6 octahedra that share corners with four equivalent Mn(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and faces with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-42°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted MnO6 octahedra that share corners with four equivalent Mg(1)O6 octahedra, corners with four equivalent Mn(2)O6 octahedra, corners with four equivalent Mn(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and faces with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-52°. In the second Mn site, Mn(2) is bonded to one O(3), one O(5), two equivalent O(2), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with four equivalent Mn(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. In the third Mn site, Mn(3) is bonded to one O(4), one O(6), two equivalent O(1), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with four equivalent Mn(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Mg(1), one Mn(1), and two equivalent Mn(3) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Mg(1), one Mn(1), and two equivalent Mn(2) atoms. In the third O site, O(3) is bonded to two equivalent Mg(1), one Mn(2), and two equivalent Mn(1) atoms to form a mixture of distorted edge and corner-sharing OMg2Mn3 trigonal bipyramids. In the fourth O site, O(4) is bonded to two equivalent Mg(1), one Mn(3), and two equivalent Mn(1) atoms to form a mixture of distorted edge and corner-sharing OMg2Mn3 trigonal bipyramids. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Mn(2) and two equivalent Mn(3) atoms. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Mn(3) and two 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   2.945
_cell_length_b   5.346
_cell_length_c   7.714
_cell_angle_alpha   95.385
_cell_angle_beta   101.001
_cell_angle_gamma   90.026
_symmetry_Int_Tables_number   1
_cell_volume   118.659
_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  0.995  0.513  0.993  1.0
  Mn  Mn1  1  0.997  0.013  0.996  1.0
  Mn  Mn2  1  0.662  0.512  0.326  1.0
  Mn  Mn3  1  0.330  0.517  0.661  1.0
  O  O4  1  0.876  0.330  0.754  1.0
  O  O5  1  0.115  0.699  0.232  1.0
  O  O6  1  0.545  0.285  0.093  1.0
  O  O7  1  0.446  0.742  0.894  1.0
  O  O8  1  0.779  0.696  0.560  1.0
  O  O9  1  0.212  0.333  0.427  1.0
[/CIF]
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The material structure described by MgMn3O6 crystallizes in the monoclinic Cm space group. Mg(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form MgO6 octahedra that share corners with four equivalent Mn(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and faces with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-42°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted MnO6 octahedra that share corners with four equivalent Mg(1)O6 octahedra, corners with four equivalent Mn(2)O6 octahedra, corners with four equivalent Mn(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and faces with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-52°. In the second Mn site, Mn(2) is bonded to one O(3), one O(5), two equivalent O(2), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with four equivalent Mn(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. In the third Mn site, Mn(3) is bonded to one O(4), one O(6), two equivalent O(1), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with four equivalent Mn(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Mg(1), one Mn(1), and two equivalent Mn(3) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Mg(1), one Mn(1), and two equivalent Mn(2) atoms. In the third O site, O(3) is bonded to two equivalent Mg(1), one Mn(2), and two equivalent Mn(1) atoms to form a mixture of distorted edge and corner-sharing OMg2Mn3 trigonal bipyramids. In the fourth O site, O(4) is bonded to two equivalent Mg(1), one Mn(3), and two equivalent Mn(1) atoms to form a mixture of distorted edge and corner-sharing OMg2Mn3 trigonal bipyramids. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Mn(2) and two equivalent Mn(3) atoms. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Mn(3) and two 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   2.945
_cell_length_b   5.346
_cell_length_c   7.714
_cell_angle_alpha   95.385
_cell_angle_beta   101.001
_cell_angle_gamma   90.026
_symmetry_Int_Tables_number   1
_cell_volume   118.659
_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  0.995  0.513  0.993  1.0
  Mn  Mn1  1  0.997  0.013  0.996  1.0
  Mn  Mn2  1  0.662  0.512  0.326  1.0
  Mn  Mn3  1  0.330  0.517  0.661  1.0
  O  O4  1  0.876  0.330  0.754  1.0
  O  O5  1  0.115  0.699  0.232  1.0
  O  O6  1  0.545  0.285  0.093  1.0
  O  O7  1  0.446  0.742  0.894  1.0
  O  O8  1  0.779  0.696  0.560  1.0
  O  O9  1  0.212  0.333  0.427  1.0
[/CIF]
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