The material described by MgTi2Mn2O6 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form edge-sharing MgO6 octahedra. Ti(1) is bonded in a 7-coordinate geometry to two equivalent O(1), two equivalent O(3), and three equivalent O(2) atoms. Mn(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1), two equivalent Ti(1), and one Mn(1) atom to form distorted OMg2Ti2Mn trigonal bipyramids that share corners with five equivalent O(2)Ti3Mn tetrahedra, corners with two equivalent O(1)Mg2Ti2Mn trigonal bipyramids, corners with two equivalent O(3)MgTi2Mn2 trigonal bipyramids,  an edgeedge with one O(2)Ti3Mn tetrahedra, edges with three equivalent O(1)Mg2Ti2Mn trigonal bipyramids, and edges with four equivalent O(3)MgTi2Mn2 trigonal bipyramids. In the second O site, O(2) is bonded to three equivalent Ti(1) and one Mn(1) atom to form distorted OTi3Mn tetrahedra that share corners with two equivalent O(2)Ti3Mn tetrahedra, corners with four equivalent O(3)MgTi2Mn2 trigonal bipyramids, corners with five equivalent O(1)Mg2Ti2Mn trigonal bipyramids, edges with two equivalent O(2)Ti3Mn tetrahedra,  an edgeedge with one O(1)Mg2Ti2Mn trigonal bipyramid, and edges with two equivalent O(3)MgTi2Mn2 trigonal bipyramids. In the third O site, O(3) is bonded to one Mg(1), two equivalent Ti(1), and two equivalent Mn(1) atoms to form OMgTi2Mn2 trigonal bipyramids that share corners with four equivalent O(2)Ti3Mn tetrahedra, corners with two equivalent O(1)Mg2Ti2Mn trigonal bipyramids, corners with three equivalent O(3)MgTi2Mn2 trigonal bipyramids, edges with two equivalent O(2)Ti3Mn tetrahedra,  an edgeedge with one O(3)MgTi2Mn2 trigonal bipyramid, and edges with four equivalent O(1)Mg2Ti2Mn trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTi2Mn2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.159
_cell_length_b   3.083
_cell_length_c   6.991
_cell_angle_alpha   116.189
_cell_angle_beta   146.060
_cell_angle_gamma   65.509
_symmetry_Int_Tables_number   1
_cell_volume   119.946
_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  0.000  0.000  0.000  1.0
  Ti  Ti1  1  0.246  0.306  0.674  1.0
  Ti  Ti2  1  0.754  0.694  0.326  1.0
  Mn  Mn3  1  0.686  0.775  0.803  1.0
  Mn  Mn4  1  0.314  0.225  0.197  1.0
  O  O5  1  0.206  0.566  0.375  1.0
  O  O6  1  0.402  0.899  0.003  1.0
  O  O7  1  0.910  0.340  0.204  1.0
  O  O8  1  0.794  0.434  0.625  1.0
  O  O9  1  0.598  0.101  0.997  1.0
  O  O10  1  0.090  0.660  0.796  1.0
[/CIF]
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The material described by MgTi2Mn2O6 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form edge-sharing MgO6 octahedra. Ti(1) is bonded in a 7-coordinate geometry to two equivalent O(1), two equivalent O(3), and three equivalent O(2) atoms. Mn(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1), two equivalent Ti(1), and one Mn(1) atom to form distorted OMg2Ti2Mn trigonal bipyramids that share corners with five equivalent O(2)Ti3Mn tetrahedra, corners with two equivalent O(1)Mg2Ti2Mn trigonal bipyramids, corners with two equivalent O(3)MgTi2Mn2 trigonal bipyramids,  an edgeedge with one O(2)Ti3Mn tetrahedra, edges with three equivalent O(1)Mg2Ti2Mn trigonal bipyramids, and edges with four equivalent O(3)MgTi2Mn2 trigonal bipyramids. In the second O site, O(2) is bonded to three equivalent Ti(1) and one Mn(1) atom to form distorted OTi3Mn tetrahedra that share corners with two equivalent O(2)Ti3Mn tetrahedra, corners with four equivalent O(3)MgTi2Mn2 trigonal bipyramids, corners with five equivalent O(1)Mg2Ti2Mn trigonal bipyramids, edges with two equivalent O(2)Ti3Mn tetrahedra,  an edgeedge with one O(1)Mg2Ti2Mn trigonal bipyramid, and edges with two equivalent O(3)MgTi2Mn2 trigonal bipyramids. In the third O site, O(3) is bonded to one Mg(1), two equivalent Ti(1), and two equivalent Mn(1) atoms to form OMgTi2Mn2 trigonal bipyramids that share corners with four equivalent O(2)Ti3Mn tetrahedra, corners with two equivalent O(1)Mg2Ti2Mn trigonal bipyramids, corners with three equivalent O(3)MgTi2Mn2 trigonal bipyramids, edges with two equivalent O(2)Ti3Mn tetrahedra,  an edgeedge with one O(3)MgTi2Mn2 trigonal bipyramid, and edges with four equivalent O(1)Mg2Ti2Mn trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTi2Mn2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.159
_cell_length_b   3.083
_cell_length_c   6.991
_cell_angle_alpha   116.189
_cell_angle_beta   146.060
_cell_angle_gamma   65.509
_symmetry_Int_Tables_number   1
_cell_volume   119.946
_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  0.000  0.000  0.000  1.0
  Ti  Ti1  1  0.246  0.306  0.674  1.0
  Ti  Ti2  1  0.754  0.694  0.326  1.0
  Mn  Mn3  1  0.686  0.775  0.803  1.0
  Mn  Mn4  1  0.314  0.225  0.197  1.0
  O  O5  1  0.206  0.566  0.375  1.0
  O  O6  1  0.402  0.899  0.003  1.0
  O  O7  1  0.910  0.340  0.204  1.0
  O  O8  1  0.794  0.434  0.625  1.0
  O  O9  1  0.598  0.101  0.997  1.0
  O  O10  1  0.090  0.660  0.796  1.0
[/CIF]
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