The material described by MgTiMn3O8 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form MgO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. Ti(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one Mn(2) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(1), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(1), and two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTiMn3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.396
_cell_length_b   10.396
_cell_length_c   14.971
_cell_angle_alpha   19.056
_cell_angle_beta   19.056
_cell_angle_gamma   32.370
_symmetry_Int_Tables_number   1
_cell_volume   153.333
_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  1.000  1.000  0.500  1.0
  Ti  Ti1  1  0.000  0.000  1.000  1.0
  Mn  Mn2  1  1.000  0.500  0.000  1.0
  Mn  Mn3  1  0.500  1.000  0.000  1.0
  Mn  Mn4  1  0.500  0.500  1.000  1.0
  O  O5  1  0.960  0.960  0.327  1.0
  O  O6  1  0.027  0.514  0.231  1.0
  O  O7  1  0.514  0.027  0.231  1.0
  O  O8  1  0.040  0.040  0.673  1.0
  O  O9  1  0.489  0.489  0.281  1.0
  O  O10  1  0.973  0.486  0.769  1.0
  O  O11  1  0.486  0.972  0.769  1.0
  O  O12  1  0.511  0.511  0.719  1.0
[/CIF]
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The material described by MgTiMn3O8 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form MgO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. Ti(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one Mn(2) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(1), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(1), and two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTiMn3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.396
_cell_length_b   10.396
_cell_length_c   14.971
_cell_angle_alpha   19.056
_cell_angle_beta   19.056
_cell_angle_gamma   32.370
_symmetry_Int_Tables_number   1
_cell_volume   153.333
_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  1.000  1.000  0.500  1.0
  Ti  Ti1  1  0.000  0.000  1.000  1.0
  Mn  Mn2  1  1.000  0.500  0.000  1.0
  Mn  Mn3  1  0.500  1.000  0.000  1.0
  Mn  Mn4  1  0.500  0.500  1.000  1.0
  O  O5  1  0.960  0.960  0.327  1.0
  O  O6  1  0.027  0.514  0.231  1.0
  O  O7  1  0.514  0.027  0.231  1.0
  O  O8  1  0.040  0.040  0.673  1.0
  O  O9  1  0.489  0.489  0.281  1.0
  O  O10  1  0.973  0.486  0.769  1.0
  O  O11  1  0.486  0.972  0.769  1.0
  O  O12  1  0.511  0.511  0.719  1.0
[/CIF]
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