The compound described by MgTiFeS4 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form MgS4 tetrahedra that share corners with three equivalent Fe(1)S6 octahedra, corners with three equivalent Fe(2)S6 octahedra, and corners with six equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 55-62°. Ti(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form TiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ti(1)S6 octahedra, edges with two equivalent Fe(1)S6 octahedra, and edges with two equivalent Fe(2)S6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent S(3) and four equivalent S(2) atoms to form FeS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Fe(2)S6 octahedra, and edges with four equivalent Ti(1)S6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form FeS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Fe(1)S6 octahedra, and edges with four equivalent Ti(1)S6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), two equivalent Ti(1), and one Fe(2) atom to form distorted corner-sharing SMgTi2Fe trigonal pyramids. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Ti(1), one Fe(1), and one Fe(2) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Ti(1), and one Fe(1) atom. is represented by the CIF card [CIF]
data_MgTiFeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.269
_cell_length_b   7.210
_cell_length_c   7.204
_cell_angle_alpha   59.606
_cell_angle_beta   59.916
_cell_angle_gamma   59.923
_symmetry_Int_Tables_number   1
_cell_volume   265.849
_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  0.872  0.878  0.878  1.0
  Mg  Mg1  1  0.128  0.122  0.122  1.0
  Ti  Ti2  1  0.500  0.500  1.000  1.0
  Ti  Ti3  1  0.500  1.000  0.500  1.0
  Fe  Fe4  1  0.500  0.500  0.500  1.0
  Fe  Fe5  1  1.000  0.500  0.500  1.0
  S  S6  1  0.739  0.741  0.741  1.0
  S  S7  1  0.267  0.272  0.710  1.0
  S  S8  1  0.267  0.709  0.272  1.0
  S  S9  1  0.717  0.268  0.268  1.0
  S  S10  1  0.733  0.291  0.728  1.0
  S  S11  1  0.283  0.732  0.732  1.0
  S  S12  1  0.261  0.259  0.259  1.0
  S  S13  1  0.733  0.728  0.290  1.0
[/CIF]
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The compound described by MgTiFeS4 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form MgS4 tetrahedra that share corners with three equivalent Fe(1)S6 octahedra, corners with three equivalent Fe(2)S6 octahedra, and corners with six equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 55-62°. Ti(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form TiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ti(1)S6 octahedra, edges with two equivalent Fe(1)S6 octahedra, and edges with two equivalent Fe(2)S6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent S(3) and four equivalent S(2) atoms to form FeS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Fe(2)S6 octahedra, and edges with four equivalent Ti(1)S6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form FeS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Fe(1)S6 octahedra, and edges with four equivalent Ti(1)S6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), two equivalent Ti(1), and one Fe(2) atom to form distorted corner-sharing SMgTi2Fe trigonal pyramids. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Ti(1), one Fe(1), and one Fe(2) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Ti(1), and one Fe(1) atom. is represented by the CIF card [CIF]
data_MgTiFeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.269
_cell_length_b   7.210
_cell_length_c   7.204
_cell_angle_alpha   59.606
_cell_angle_beta   59.916
_cell_angle_gamma   59.923
_symmetry_Int_Tables_number   1
_cell_volume   265.849
_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  0.872  0.878  0.878  1.0
  Mg  Mg1  1  0.128  0.122  0.122  1.0
  Ti  Ti2  1  0.500  0.500  1.000  1.0
  Ti  Ti3  1  0.500  1.000  0.500  1.0
  Fe  Fe4  1  0.500  0.500  0.500  1.0
  Fe  Fe5  1  1.000  0.500  0.500  1.0
  S  S6  1  0.739  0.741  0.741  1.0
  S  S7  1  0.267  0.272  0.710  1.0
  S  S8  1  0.267  0.709  0.272  1.0
  S  S9  1  0.717  0.268  0.268  1.0
  S  S10  1  0.733  0.291  0.728  1.0
  S  S11  1  0.283  0.732  0.732  1.0
  S  S12  1  0.261  0.259  0.259  1.0
  S  S13  1  0.733  0.728  0.290  1.0
[/CIF]
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