The compound described by MgMn3O6 crystallizes in the monoclinic Cm space group. Mg(1) is bonded to one O(4), one O(6), two equivalent O(1), and two equivalent O(5) atoms to form distorted MgO6 octahedra that share corners with four equivalent Mn(2)O6 octahedra, corners with four equivalent Mn(3)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and faces with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-57°. 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 MnO6 octahedra that share corners with four equivalent Mn(2)O6 octahedra, corners with four equivalent Mn(3)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. 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 Mg(1)O6 octahedra, corners with four equivalent Mn(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 48-57°. 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 distorted MnO6 octahedra that share corners with four equivalent Mg(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and faces with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-55°. There are six inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1), one Mn(1), and two equivalent Mn(3) atoms to form distorted OMg2Mn3 trigonal bipyramids that share corners with four equivalent O(5)Mg2Mn3 trigonal bipyramids, corners with two equivalent O(4)MgMn3 trigonal pyramids, edges with two equivalent O(1)Mg2Mn3 trigonal bipyramids, edges with two equivalent O(5)Mg2Mn3 trigonal bipyramids, edges with two equivalent O(4)MgMn3 trigonal pyramids, and edges with two equivalent O(6)MgMn3 trigonal pyramids. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mn(1) and two equivalent Mn(2) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded to one Mg(1), one Mn(3), and two equivalent Mn(1) atoms to form distorted OMgMn3 trigonal pyramids that share corners with two equivalent O(1)Mg2Mn3 trigonal bipyramids, corners with two equivalent O(4)MgMn3 trigonal pyramids, corners with two equivalent O(6)MgMn3 trigonal pyramids, edges with two equivalent O(1)Mg2Mn3 trigonal bipyramids, and edges with two equivalent O(5)Mg2Mn3 trigonal bipyramids. In the fifth O site, O(5) is bonded to two equivalent Mg(1), one Mn(2), and two equivalent Mn(3) atoms to form distorted OMg2Mn3 trigonal bipyramids that share corners with four equivalent O(1)Mg2Mn3 trigonal bipyramids, corners with two equivalent O(6)MgMn3 trigonal pyramids, edges with two equivalent O(1)Mg2Mn3 trigonal bipyramids, edges with two equivalent O(5)Mg2Mn3 trigonal bipyramids, edges with two equivalent O(4)MgMn3 trigonal pyramids, and edges with two equivalent O(6)MgMn3 trigonal pyramids. In the sixth O site, O(6) is bonded to one Mg(1), one Mn(3), and two equivalent Mn(2) atoms to form distorted OMgMn3 trigonal pyramids that share corners with two equivalent O(5)Mg2Mn3 trigonal bipyramids, corners with two equivalent O(4)MgMn3 trigonal pyramids, corners with two equivalent O(6)MgMn3 trigonal pyramids, edges with two equivalent O(1)Mg2Mn3 trigonal bipyramids, and edges with two equivalent O(5)Mg2Mn3 trigonal bipyramids. is represented by the CIF card [CIF]
data_MgMn3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.967
_cell_length_b   5.126
_cell_length_c   7.242
_cell_angle_alpha   93.788
_cell_angle_beta   101.822
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   107.575
_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  0.304  0.002  0.608  1.0
  Mn  Mn1  1  0.008  0.992  0.015  1.0
  Mn  Mn2  1  0.655  0.491  0.310  1.0
  Mn  Mn3  1  0.348  0.506  0.695  1.0
  O  O4  1  0.878  0.244  0.756  1.0
  O  O5  1  0.103  0.670  0.205  1.0
  O  O6  1  0.565  0.188  0.130  1.0
  O  O7  1  0.436  0.809  0.872  1.0
  O  O8  1  0.772  0.729  0.545  1.0
  O  O9  1  0.223  0.314  0.446  1.0
[/CIF]
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The compound described by MgMn3O6 crystallizes in the monoclinic Cm space group. Mg(1) is bonded to one O(4), one O(6), two equivalent O(1), and two equivalent O(5) atoms to form distorted MgO6 octahedra that share corners with four equivalent Mn(2)O6 octahedra, corners with four equivalent Mn(3)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and faces with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-57°. 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 MnO6 octahedra that share corners with four equivalent Mn(2)O6 octahedra, corners with four equivalent Mn(3)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. 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 Mg(1)O6 octahedra, corners with four equivalent Mn(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 48-57°. 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 distorted MnO6 octahedra that share corners with four equivalent Mg(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and faces with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-55°. There are six inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1), one Mn(1), and two equivalent Mn(3) atoms to form distorted OMg2Mn3 trigonal bipyramids that share corners with four equivalent O(5)Mg2Mn3 trigonal bipyramids, corners with two equivalent O(4)MgMn3 trigonal pyramids, edges with two equivalent O(1)Mg2Mn3 trigonal bipyramids, edges with two equivalent O(5)Mg2Mn3 trigonal bipyramids, edges with two equivalent O(4)MgMn3 trigonal pyramids, and edges with two equivalent O(6)MgMn3 trigonal pyramids. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mn(1) and two equivalent Mn(2) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded to one Mg(1), one Mn(3), and two equivalent Mn(1) atoms to form distorted OMgMn3 trigonal pyramids that share corners with two equivalent O(1)Mg2Mn3 trigonal bipyramids, corners with two equivalent O(4)MgMn3 trigonal pyramids, corners with two equivalent O(6)MgMn3 trigonal pyramids, edges with two equivalent O(1)Mg2Mn3 trigonal bipyramids, and edges with two equivalent O(5)Mg2Mn3 trigonal bipyramids. In the fifth O site, O(5) is bonded to two equivalent Mg(1), one Mn(2), and two equivalent Mn(3) atoms to form distorted OMg2Mn3 trigonal bipyramids that share corners with four equivalent O(1)Mg2Mn3 trigonal bipyramids, corners with two equivalent O(6)MgMn3 trigonal pyramids, edges with two equivalent O(1)Mg2Mn3 trigonal bipyramids, edges with two equivalent O(5)Mg2Mn3 trigonal bipyramids, edges with two equivalent O(4)MgMn3 trigonal pyramids, and edges with two equivalent O(6)MgMn3 trigonal pyramids. In the sixth O site, O(6) is bonded to one Mg(1), one Mn(3), and two equivalent Mn(2) atoms to form distorted OMgMn3 trigonal pyramids that share corners with two equivalent O(5)Mg2Mn3 trigonal bipyramids, corners with two equivalent O(4)MgMn3 trigonal pyramids, corners with two equivalent O(6)MgMn3 trigonal pyramids, edges with two equivalent O(1)Mg2Mn3 trigonal bipyramids, and edges with two equivalent O(5)Mg2Mn3 trigonal bipyramids. is represented by the CIF card [CIF]
data_MgMn3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.967
_cell_length_b   5.126
_cell_length_c   7.242
_cell_angle_alpha   93.788
_cell_angle_beta   101.822
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   107.575
_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  0.304  0.002  0.608  1.0
  Mn  Mn1  1  0.008  0.992  0.015  1.0
  Mn  Mn2  1  0.655  0.491  0.310  1.0
  Mn  Mn3  1  0.348  0.506  0.695  1.0
  O  O4  1  0.878  0.244  0.756  1.0
  O  O5  1  0.103  0.670  0.205  1.0
  O  O6  1  0.565  0.188  0.130  1.0
  O  O7  1  0.436  0.809  0.872  1.0
  O  O8  1  0.772  0.729  0.545  1.0
  O  O9  1  0.223  0.314  0.446  1.0
[/CIF]
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