The crystal structure described by MgTiMnO4 crystallizes in the orthorhombic Imm2 space group. Mg(1) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(4) atoms. Ti(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra and edges with four equivalent Mn(1)O6 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 0-10°. Mn(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form distorted MnO6 trigonal bipyramids that share corners with four equivalent Mn(1)O6 trigonal bipyramids and edges with four equivalent Ti(1)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a square co-planar geometry to one Mg(1), one Ti(1), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to two equivalent Mg(1), two equivalent Ti(1), and one Mn(1) atom to form corner-sharing OMg2Ti2Mn trigonal bipyramids. In the third O site, O(3) is bonded in a trigonal planar geometry to one Ti(1) and two equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Mg(1), two equivalent Ti(1), and one Mn(1) atom. is represented by the CIF file [CIF]
data_MgTiMnO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.680
_cell_length_b   5.680
_cell_length_c   5.680
_cell_angle_alpha   139.590
_cell_angle_beta   136.295
_cell_angle_gamma   61.032
_symmetry_Int_Tables_number   1
_cell_volume   81.200
_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  0.330  0.830  0.500  1.0
  Ti  Ti1  1  0.744  0.244  0.500  1.0
  Mn  Mn2  1  0.022  0.022  0.000  1.0
  O  O3  1  0.538  0.038  0.500  1.0
  O  O4  1  0.243  0.243  1.000  1.0
  O  O5  1  0.933  0.433  0.500  1.0
  O  O6  1  0.761  0.761  1.000  1.0
[/CIF]
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The crystal structure described by MgTiMnO4 crystallizes in the orthorhombic Imm2 space group. Mg(1) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(4) atoms. Ti(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra and edges with four equivalent Mn(1)O6 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 0-10°. Mn(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form distorted MnO6 trigonal bipyramids that share corners with four equivalent Mn(1)O6 trigonal bipyramids and edges with four equivalent Ti(1)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a square co-planar geometry to one Mg(1), one Ti(1), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to two equivalent Mg(1), two equivalent Ti(1), and one Mn(1) atom to form corner-sharing OMg2Ti2Mn trigonal bipyramids. In the third O site, O(3) is bonded in a trigonal planar geometry to one Ti(1) and two equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Mg(1), two equivalent Ti(1), and one Mn(1) atom. is represented by the CIF file [CIF]
data_MgTiMnO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.680
_cell_length_b   5.680
_cell_length_c   5.680
_cell_angle_alpha   139.590
_cell_angle_beta   136.295
_cell_angle_gamma   61.032
_symmetry_Int_Tables_number   1
_cell_volume   81.200
_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  0.330  0.830  0.500  1.0
  Ti  Ti1  1  0.744  0.244  0.500  1.0
  Mn  Mn2  1  0.022  0.022  0.000  1.0
  O  O3  1  0.538  0.038  0.500  1.0
  O  O4  1  0.243  0.243  1.000  1.0
  O  O5  1  0.933  0.433  0.500  1.0
  O  O6  1  0.761  0.761  1.000  1.0
[/CIF]
.