The material described by MgTiMn3O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form distorted MgO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-15°. Ti(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form TiO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-15°. In the second Mn site, Mn(2) 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. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mn(1), and two equivalent Mn(2) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ti(1) and two equivalent Mn(2) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(1), one Mn(1), and one Mn(2) atom. is represented by the CIF card [CIF]
data_MgTiMn3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.600
_cell_length_b   10.544
_cell_length_c   14.996
_cell_angle_alpha   19.260
_cell_angle_beta   19.070
_cell_angle_gamma   33.057
_symmetry_Int_Tables_number   1
_cell_volume   156.220
_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  0.500  0.500  1.0
  Ti  Ti1  1  1.000  1.000  0.000  1.0
  Mn  Mn2  1  0.000  0.500  1.000  1.0
  Mn  Mn3  1  0.500  0.000  0.000  1.0
  Mn  Mn4  1  0.500  0.500  1.000  1.0
  O  O5  1  1.000  0.946  0.301  1.0
  O  O6  1  1.000  0.490  0.274  1.0
  O  O7  1  0.545  0.049  0.200  1.0
  O  O8  1  0.000  0.054  0.699  1.0
  O  O9  1  0.455  0.504  0.291  1.0
  O  O10  1  0.000  0.510  0.726  1.0
  O  O11  1  0.455  0.951  0.800  1.0
  O  O12  1  0.545  0.496  0.709  1.0
[/CIF]
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The material described by MgTiMn3O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form distorted MgO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-15°. Ti(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form TiO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-15°. In the second Mn site, Mn(2) 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. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mn(1), and two equivalent Mn(2) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ti(1) and two equivalent Mn(2) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(1), one Mn(1), and one Mn(2) atom. is represented by the CIF card [CIF]
data_MgTiMn3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.600
_cell_length_b   10.544
_cell_length_c   14.996
_cell_angle_alpha   19.260
_cell_angle_beta   19.070
_cell_angle_gamma   33.057
_symmetry_Int_Tables_number   1
_cell_volume   156.220
_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  0.500  0.500  1.0
  Ti  Ti1  1  1.000  1.000  0.000  1.0
  Mn  Mn2  1  0.000  0.500  1.000  1.0
  Mn  Mn3  1  0.500  0.000  0.000  1.0
  Mn  Mn4  1  0.500  0.500  1.000  1.0
  O  O5  1  1.000  0.946  0.301  1.0
  O  O6  1  1.000  0.490  0.274  1.0
  O  O7  1  0.545  0.049  0.200  1.0
  O  O8  1  0.000  0.054  0.699  1.0
  O  O9  1  0.455  0.504  0.291  1.0
  O  O10  1  0.000  0.510  0.726  1.0
  O  O11  1  0.455  0.951  0.800  1.0
  O  O12  1  0.545  0.496  0.709  1.0
[/CIF]
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