The compound described by MgTiMn3O8 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form MgO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, and corners with three equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-64°. Ti(1) is bonded to one O(1), one O(2), one O(3), one O(6), one O(7), and one O(8) atom to form TiO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form MnO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. In the second Mn site, Mn(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form MnO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. In the third Mn site, Mn(3) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form MnO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, 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 eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ti(1), one Mn(1), and one Mn(3) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ti(1), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Ti(1), one Mn(2), and one Mn(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Mn(1), one Mn(2), and one Mn(3) atom. In the sixth O site, O(6) is bonded in a distorted trigonal pyramidal geometry to one Mg(1), one Ti(1), one Mn(2), and one Mn(3) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(1), one Mn(1), and one Mn(3) atom. In the eighth O site, O(8) is bonded in a distorted 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   5.889
_cell_length_b   6.097
_cell_length_c   5.956
_cell_angle_alpha   58.996
_cell_angle_beta   62.025
_cell_angle_gamma   61.778
_symmetry_Int_Tables_number   1
_cell_volume   154.147
_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  0.002  0.996  0.998  1.0
  Ti  Ti1  1  0.627  0.596  0.141  1.0
  Mn  Mn2  1  0.623  0.121  0.635  1.0
  Mn  Mn3  1  0.128  0.625  0.625  1.0
  Mn  Mn4  1  0.620  0.624  0.621  1.0
  O  O5  1  0.826  0.403  0.406  1.0
  O  O6  1  0.421  0.365  0.375  1.0
  O  O7  1  0.400  0.818  0.380  1.0
  O  O8  1  0.385  0.411  0.830  1.0
  O  O9  1  0.870  0.846  0.410  1.0
  O  O10  1  0.864  0.408  0.871  1.0
  O  O11  1  0.413  0.846  0.858  1.0
  O  O12  1  0.841  0.870  0.880  1.0
[/CIF]
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The compound described by MgTiMn3O8 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form MgO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, and corners with three equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-64°. Ti(1) is bonded to one O(1), one O(2), one O(3), one O(6), one O(7), and one O(8) atom to form TiO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form MnO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. In the second Mn site, Mn(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form MnO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. In the third Mn site, Mn(3) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form MnO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, 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 eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ti(1), one Mn(1), and one Mn(3) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ti(1), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Ti(1), one Mn(2), and one Mn(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Mn(1), one Mn(2), and one Mn(3) atom. In the sixth O site, O(6) is bonded in a distorted trigonal pyramidal geometry to one Mg(1), one Ti(1), one Mn(2), and one Mn(3) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(1), one Mn(1), and one Mn(3) atom. In the eighth O site, O(8) is bonded in a distorted 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   5.889
_cell_length_b   6.097
_cell_length_c   5.956
_cell_angle_alpha   58.996
_cell_angle_beta   62.025
_cell_angle_gamma   61.778
_symmetry_Int_Tables_number   1
_cell_volume   154.147
_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  0.002  0.996  0.998  1.0
  Ti  Ti1  1  0.627  0.596  0.141  1.0
  Mn  Mn2  1  0.623  0.121  0.635  1.0
  Mn  Mn3  1  0.128  0.625  0.625  1.0
  Mn  Mn4  1  0.620  0.624  0.621  1.0
  O  O5  1  0.826  0.403  0.406  1.0
  O  O6  1  0.421  0.365  0.375  1.0
  O  O7  1  0.400  0.818  0.380  1.0
  O  O8  1  0.385  0.411  0.830  1.0
  O  O9  1  0.870  0.846  0.410  1.0
  O  O10  1  0.864  0.408  0.871  1.0
  O  O11  1  0.413  0.846  0.858  1.0
  O  O12  1  0.841  0.870  0.880  1.0
[/CIF]
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