The material structure described by Mg2Mn3O8 crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form MgO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, corners with three equivalent Mg(2)O4 tetrahedra, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. In the second Mg site, Mg(2) is bonded to one O(4) and three equivalent O(2) atoms to form MgO4 tetrahedra that share corners with three equivalent Mg(1)O6 octahedra and corners with nine equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-62°. Mn(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with three equivalent Mg(2)O4 tetrahedra,  an edgeedge with one Mg(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to one Mg(1), one Mg(2), and two equivalent Mn(1) atoms to form distorted OMg2Mn2 tetrahedra that share corners with two equivalent O(2)Mg2Mn2 tetrahedra,  a cornercorner with one O(4)MgMn3 trigonal pyramid, edges with two equivalent O(2)Mg2Mn2 tetrahedra, and  an edgeedge with one O(4)MgMn3 trigonal pyramid. In the third O site, O(3) is bonded in a distorted T-shaped geometry to three equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded to one Mg(2) and three equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing OMgMn3 trigonal pyramids. is represented by the CIF card [CIF]
data_Mg2Mn3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.739
_cell_length_b   5.739
_cell_length_c   9.250
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.001
_symmetry_Int_Tables_number   1
_cell_volume   263.795
_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
  Mg  Mg0  1  0.667  0.333  0.025  1.0
  Mg  Mg1  1  0.333  0.667  0.525  1.0
  Mg  Mg2  1  0.667  0.333  0.421  1.0
  Mg  Mg3  1  0.333  0.667  0.921  1.0
  Mn  Mn4  1  0.672  0.836  0.246  1.0
  Mn  Mn5  1  0.836  0.164  0.746  1.0
  Mn  Mn6  1  0.164  0.328  0.246  1.0
  Mn  Mn7  1  0.836  0.672  0.746  1.0
  Mn  Mn8  1  0.328  0.164  0.746  1.0
  Mn  Mn9  1  0.164  0.836  0.246  1.0
  O  O10  1  0.841  0.159  0.144  1.0
  O  O11  1  0.682  0.841  0.644  1.0
  O  O12  1  0.159  0.318  0.644  1.0
  O  O13  1  0.841  0.682  0.144  1.0
  O  O14  1  0.318  0.159  0.144  1.0
  O  O15  1  0.159  0.841  0.644  1.0
  O  O16  1  0.519  0.481  0.863  1.0
  O  O17  1  0.037  0.519  0.363  1.0
  O  O18  1  0.481  0.963  0.363  1.0
  O  O19  1  0.519  0.037  0.863  1.0
  O  O20  1  0.000  1.000  0.352  1.0
  O  O21  1  1.000  0.000  0.852  1.0
  O  O22  1  0.333  0.667  0.137  1.0
  O  O23  1  0.963  0.481  0.863  1.0
  O  O24  1  0.481  0.519  0.363  1.0
  O  O25  1  0.667  0.333  0.637  1.0
[/CIF]
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The material structure described by Mg2Mn3O8 crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form MgO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, corners with three equivalent Mg(2)O4 tetrahedra, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. In the second Mg site, Mg(2) is bonded to one O(4) and three equivalent O(2) atoms to form MgO4 tetrahedra that share corners with three equivalent Mg(1)O6 octahedra and corners with nine equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-62°. Mn(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with three equivalent Mg(2)O4 tetrahedra,  an edgeedge with one Mg(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to one Mg(1), one Mg(2), and two equivalent Mn(1) atoms to form distorted OMg2Mn2 tetrahedra that share corners with two equivalent O(2)Mg2Mn2 tetrahedra,  a cornercorner with one O(4)MgMn3 trigonal pyramid, edges with two equivalent O(2)Mg2Mn2 tetrahedra, and  an edgeedge with one O(4)MgMn3 trigonal pyramid. In the third O site, O(3) is bonded in a distorted T-shaped geometry to three equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded to one Mg(2) and three equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing OMgMn3 trigonal pyramids. is represented by the CIF card [CIF]
data_Mg2Mn3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.739
_cell_length_b   5.739
_cell_length_c   9.250
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.001
_symmetry_Int_Tables_number   1
_cell_volume   263.795
_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
  Mg  Mg0  1  0.667  0.333  0.025  1.0
  Mg  Mg1  1  0.333  0.667  0.525  1.0
  Mg  Mg2  1  0.667  0.333  0.421  1.0
  Mg  Mg3  1  0.333  0.667  0.921  1.0
  Mn  Mn4  1  0.672  0.836  0.246  1.0
  Mn  Mn5  1  0.836  0.164  0.746  1.0
  Mn  Mn6  1  0.164  0.328  0.246  1.0
  Mn  Mn7  1  0.836  0.672  0.746  1.0
  Mn  Mn8  1  0.328  0.164  0.746  1.0
  Mn  Mn9  1  0.164  0.836  0.246  1.0
  O  O10  1  0.841  0.159  0.144  1.0
  O  O11  1  0.682  0.841  0.644  1.0
  O  O12  1  0.159  0.318  0.644  1.0
  O  O13  1  0.841  0.682  0.144  1.0
  O  O14  1  0.318  0.159  0.144  1.0
  O  O15  1  0.159  0.841  0.644  1.0
  O  O16  1  0.519  0.481  0.863  1.0
  O  O17  1  0.037  0.519  0.363  1.0
  O  O18  1  0.481  0.963  0.363  1.0
  O  O19  1  0.519  0.037  0.863  1.0
  O  O20  1  0.000  1.000  0.352  1.0
  O  O21  1  1.000  0.000  0.852  1.0
  O  O22  1  0.333  0.667  0.137  1.0
  O  O23  1  0.963  0.481  0.863  1.0
  O  O24  1  0.481  0.519  0.363  1.0
  O  O25  1  0.667  0.333  0.637  1.0
[/CIF]
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