The material structure described by MgTiNbS4 crystallizes in the monoclinic Cm space group. Mg(1) is bonded to one S(3), one S(4), two equivalent S(1), and two equivalent S(2) atoms to form MgS6 octahedra that share corners with three equivalent Ti(1)S6 octahedra, corners with three equivalent Nb(1)S6 octahedra, edges with two equivalent Mg(1)S6 octahedra, edges with three equivalent Ti(1)S6 octahedra, and edges with three equivalent Nb(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 12-22°. Ti(1) is bonded to one S(1), one S(4), two equivalent S(2), and two equivalent S(3) atoms to form TiS6 octahedra that share corners with three equivalent Mg(1)S6 octahedra, edges with two equivalent Ti(1)S6 octahedra, edges with three equivalent Mg(1)S6 octahedra, and edges with four equivalent Nb(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 12-16°. Nb(1) is bonded to one S(2), one S(3), two equivalent S(1), and two equivalent S(4) atoms to form NbS6 octahedra that share corners with three equivalent Mg(1)S6 octahedra, edges with two equivalent Nb(1)S6 octahedra, edges with three equivalent Mg(1)S6 octahedra, and edges with four equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 12-22°. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Mg(1), one Ti(1), and two equivalent Nb(1) atoms to form SMg2TiNb2 square pyramids that share corners with two equivalent S(2)Mg2Ti2Nb square pyramids, edges with two equivalent S(1)Mg2TiNb2 square pyramids, and edges with three equivalent S(2)Mg2Ti2Nb square pyramids. In the second S site, S(2) is bonded to two equivalent Mg(1), two equivalent Ti(1), and one Nb(1) atom to form SMg2Ti2Nb square pyramids that share corners with two equivalent S(1)Mg2TiNb2 square pyramids, edges with two equivalent S(2)Mg2Ti2Nb square pyramids, and edges with three equivalent S(1)Mg2TiNb2 square pyramids. 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 Nb(1) atom. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(1), and two equivalent Nb(1) atoms. is represented by the CIF file [CIF]
data_MgTiNbS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.427
_cell_length_b   6.922
_cell_length_c   7.908
_cell_angle_alpha   53.856
_cell_angle_beta   102.517
_cell_angle_gamma   119.667
_symmetry_Int_Tables_number   1
_cell_volume   130.853
_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  0.527  0.287  0.484  1.0
  Ti  Ti1  1  0.983  0.986  0.994  1.0
  Nb  Nb2  1  0.063  0.574  0.978  1.0
  S  S3  1  0.756  0.897  0.718  1.0
  S  S4  1  0.298  0.673  0.251  1.0
  S  S5  1  0.728  0.336  0.785  1.0
  S  S6  1  0.307  0.208  0.198  1.0
[/CIF]
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The material structure described by MgTiNbS4 crystallizes in the monoclinic Cm space group. Mg(1) is bonded to one S(3), one S(4), two equivalent S(1), and two equivalent S(2) atoms to form MgS6 octahedra that share corners with three equivalent Ti(1)S6 octahedra, corners with three equivalent Nb(1)S6 octahedra, edges with two equivalent Mg(1)S6 octahedra, edges with three equivalent Ti(1)S6 octahedra, and edges with three equivalent Nb(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 12-22°. Ti(1) is bonded to one S(1), one S(4), two equivalent S(2), and two equivalent S(3) atoms to form TiS6 octahedra that share corners with three equivalent Mg(1)S6 octahedra, edges with two equivalent Ti(1)S6 octahedra, edges with three equivalent Mg(1)S6 octahedra, and edges with four equivalent Nb(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 12-16°. Nb(1) is bonded to one S(2), one S(3), two equivalent S(1), and two equivalent S(4) atoms to form NbS6 octahedra that share corners with three equivalent Mg(1)S6 octahedra, edges with two equivalent Nb(1)S6 octahedra, edges with three equivalent Mg(1)S6 octahedra, and edges with four equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 12-22°. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Mg(1), one Ti(1), and two equivalent Nb(1) atoms to form SMg2TiNb2 square pyramids that share corners with two equivalent S(2)Mg2Ti2Nb square pyramids, edges with two equivalent S(1)Mg2TiNb2 square pyramids, and edges with three equivalent S(2)Mg2Ti2Nb square pyramids. In the second S site, S(2) is bonded to two equivalent Mg(1), two equivalent Ti(1), and one Nb(1) atom to form SMg2Ti2Nb square pyramids that share corners with two equivalent S(1)Mg2TiNb2 square pyramids, edges with two equivalent S(2)Mg2Ti2Nb square pyramids, and edges with three equivalent S(1)Mg2TiNb2 square pyramids. 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 Nb(1) atom. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(1), and two equivalent Nb(1) atoms. is represented by the CIF file [CIF]
data_MgTiNbS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.427
_cell_length_b   6.922
_cell_length_c   7.908
_cell_angle_alpha   53.856
_cell_angle_beta   102.517
_cell_angle_gamma   119.667
_symmetry_Int_Tables_number   1
_cell_volume   130.853
_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  0.527  0.287  0.484  1.0
  Ti  Ti1  1  0.983  0.986  0.994  1.0
  Nb  Nb2  1  0.063  0.574  0.978  1.0
  S  S3  1  0.756  0.897  0.718  1.0
  S  S4  1  0.298  0.673  0.251  1.0
  S  S5  1  0.728  0.336  0.785  1.0
  S  S6  1  0.307  0.208  0.198  1.0
[/CIF]
.