The compound described by MgTiMnS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. Mg(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form MgS4 tetrahedra that share corners with six equivalent Ti(1)S6 octahedra and corners with six equivalent Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-60°. Ti(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form TiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with four equivalent Mn(1)S6 octahedra. Mn(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form MnS6 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. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Ti(1), and two equivalent Mn(1) atoms to form distorted SMgTiMn2 trigonal pyramids that share corners with six equivalent S(2)MgTi2Mn trigonal pyramids, corners with six equivalent S(1)MgTiMn2 trigonal pyramids,  an edgeedge with one S(1)MgTiMn2 trigonal pyramid, and edges with two equivalent S(2)MgTi2Mn trigonal pyramids. In the second S site, S(2) is bonded to one Mg(1), two equivalent Ti(1), and one Mn(1) atom to form distorted SMgTi2Mn trigonal pyramids that share corners with six equivalent S(2)MgTi2Mn trigonal pyramids, corners with six equivalent S(1)MgTiMn2 trigonal pyramids,  an edgeedge with one S(2)MgTi2Mn trigonal pyramid, and edges with two equivalent S(1)MgTiMn2 trigonal pyramids. is represented by the CIF card [CIF]
data_MgTiMnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.199
_cell_length_b   7.372
_cell_length_c   7.374
_cell_angle_alpha   59.695
_cell_angle_beta   60.784
_cell_angle_gamma   60.779
_symmetry_Int_Tables_number   1
_cell_volume   279.286
_cell_formula_units_Z   2
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  0.880  0.871  0.870  1.0
  Mg  Mg1  1  0.120  0.129  0.130  1.0
  Ti  Ti2  1  0.500  0.500  0.500  1.0
  Ti  Ti3  1  0.000  0.500  0.500  1.0
  Mn  Mn4  1  0.500  0.500  0.000  1.0
  Mn  Mn5  1  0.500  0.000  0.500  1.0
  S  S6  1  0.744  0.734  0.734  1.0
  S  S7  1  0.255  0.266  0.724  1.0
  S  S8  1  0.255  0.724  0.266  1.0
  S  S9  1  0.712  0.266  0.266  1.0
  S  S10  1  0.745  0.276  0.734  1.0
  S  S11  1  0.288  0.734  0.734  1.0
  S  S12  1  0.256  0.266  0.266  1.0
  S  S13  1  0.745  0.734  0.276  1.0
[/CIF]
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The compound described by MgTiMnS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. Mg(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form MgS4 tetrahedra that share corners with six equivalent Ti(1)S6 octahedra and corners with six equivalent Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-60°. Ti(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form TiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with four equivalent Mn(1)S6 octahedra. Mn(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form MnS6 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. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Ti(1), and two equivalent Mn(1) atoms to form distorted SMgTiMn2 trigonal pyramids that share corners with six equivalent S(2)MgTi2Mn trigonal pyramids, corners with six equivalent S(1)MgTiMn2 trigonal pyramids,  an edgeedge with one S(1)MgTiMn2 trigonal pyramid, and edges with two equivalent S(2)MgTi2Mn trigonal pyramids. In the second S site, S(2) is bonded to one Mg(1), two equivalent Ti(1), and one Mn(1) atom to form distorted SMgTi2Mn trigonal pyramids that share corners with six equivalent S(2)MgTi2Mn trigonal pyramids, corners with six equivalent S(1)MgTiMn2 trigonal pyramids,  an edgeedge with one S(2)MgTi2Mn trigonal pyramid, and edges with two equivalent S(1)MgTiMn2 trigonal pyramids. is represented by the CIF card [CIF]
data_MgTiMnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.199
_cell_length_b   7.372
_cell_length_c   7.374
_cell_angle_alpha   59.695
_cell_angle_beta   60.784
_cell_angle_gamma   60.779
_symmetry_Int_Tables_number   1
_cell_volume   279.286
_cell_formula_units_Z   2
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  0.880  0.871  0.870  1.0
  Mg  Mg1  1  0.120  0.129  0.130  1.0
  Ti  Ti2  1  0.500  0.500  0.500  1.0
  Ti  Ti3  1  0.000  0.500  0.500  1.0
  Mn  Mn4  1  0.500  0.500  0.000  1.0
  Mn  Mn5  1  0.500  0.000  0.500  1.0
  S  S6  1  0.744  0.734  0.734  1.0
  S  S7  1  0.255  0.266  0.724  1.0
  S  S8  1  0.255  0.724  0.266  1.0
  S  S9  1  0.712  0.266  0.266  1.0
  S  S10  1  0.745  0.276  0.734  1.0
  S  S11  1  0.288  0.734  0.734  1.0
  S  S12  1  0.256  0.266  0.266  1.0
  S  S13  1  0.745  0.734  0.276  1.0
[/CIF]
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