The material structure described by Mg2Ti3MnS8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Mg(1) is bonded to one S(2) and three equivalent S(1) atoms to form MgS4 tetrahedra that share corners with three equivalent Mn(1)S6 octahedra and corners with nine equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-61°. Ti(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form TiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Mn(1)S6 octahedra, and edges with four equivalent Ti(1)S6 octahedra. Mn(1) is bonded to six equivalent S(1) atoms to form MnS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six equivalent Ti(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), two equivalent Ti(1), and one Mn(1) atom to form a mixture of distorted corner and edge-sharing SMgTi2Mn trigonal pyramids. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1) and three equivalent Ti(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg2Ti3MnS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.259
_cell_length_b   7.404
_cell_length_c   7.258
_cell_angle_alpha   60.653
_cell_angle_beta   59.998
_cell_angle_gamma   60.647
_symmetry_Int_Tables_number   1
_cell_volume   278.496
_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  0.875  0.874  0.875  1.0
  Mg  Mg1  1  0.125  0.126  0.125  1.0
  Ti  Ti2  1  0.500  0.500  0.500  1.0
  Ti  Ti3  1  0.500  0.500  1.000  1.0
  Ti  Ti4  1  0.000  0.500  0.500  1.0
  Mn  Mn5  1  0.500  1.000  0.500  1.0
  S  S6  1  0.744  0.732  0.744  1.0
  S  S7  1  0.256  0.268  0.720  1.0
  S  S8  1  0.258  0.725  0.258  1.0
  S  S9  1  0.720  0.268  0.256  1.0
  S  S10  1  0.742  0.275  0.742  1.0
  S  S11  1  0.280  0.732  0.744  1.0
  S  S12  1  0.256  0.268  0.256  1.0
  S  S13  1  0.744  0.732  0.280  1.0
[/CIF]
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The material structure described by Mg2Ti3MnS8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Mg(1) is bonded to one S(2) and three equivalent S(1) atoms to form MgS4 tetrahedra that share corners with three equivalent Mn(1)S6 octahedra and corners with nine equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-61°. Ti(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form TiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Mn(1)S6 octahedra, and edges with four equivalent Ti(1)S6 octahedra. Mn(1) is bonded to six equivalent S(1) atoms to form MnS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six equivalent Ti(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), two equivalent Ti(1), and one Mn(1) atom to form a mixture of distorted corner and edge-sharing SMgTi2Mn trigonal pyramids. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1) and three equivalent Ti(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg2Ti3MnS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.259
_cell_length_b   7.404
_cell_length_c   7.258
_cell_angle_alpha   60.653
_cell_angle_beta   59.998
_cell_angle_gamma   60.647
_symmetry_Int_Tables_number   1
_cell_volume   278.496
_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  0.875  0.874  0.875  1.0
  Mg  Mg1  1  0.125  0.126  0.125  1.0
  Ti  Ti2  1  0.500  0.500  0.500  1.0
  Ti  Ti3  1  0.500  0.500  1.000  1.0
  Ti  Ti4  1  0.000  0.500  0.500  1.0
  Mn  Mn5  1  0.500  1.000  0.500  1.0
  S  S6  1  0.744  0.732  0.744  1.0
  S  S7  1  0.256  0.268  0.720  1.0
  S  S8  1  0.258  0.725  0.258  1.0
  S  S9  1  0.720  0.268  0.256  1.0
  S  S10  1  0.742  0.275  0.742  1.0
  S  S11  1  0.280  0.732  0.744  1.0
  S  S12  1  0.256  0.268  0.256  1.0
  S  S13  1  0.744  0.732  0.280  1.0
[/CIF]
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