The compound described by MgTiS2 is Caswellsilverite-like structured and crystallizes in the monoclinic Cm space group. Mg(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form distorted MgS6 pentagonal pyramids that share corners with nine equivalent Ti(1)S6 octahedra, edges with three equivalent Ti(1)S6 octahedra, edges with six equivalent Mg(1)S6 pentagonal pyramids, and  a faceface with one Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 2-46°. Ti(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form TiS6 octahedra that share corners with nine equivalent Mg(1)S6 pentagonal pyramids, edges with six equivalent Ti(1)S6 octahedra, edges with three equivalent Mg(1)S6 pentagonal pyramids, and  a faceface with one Mg(1)S6 pentagonal pyramid. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Mg(1) and three equivalent Ti(1) atoms to form a mixture of edge, corner, and face-sharing SMg3Ti3 octahedra. In the second S site, S(2) is bonded to three equivalent Mg(1) and three equivalent Ti(1) atoms to form a mixture of distorted edge, corner, and face-sharing SMg3Ti3 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 0-45°. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.440
_cell_length_b   3.433
_cell_length_c   6.794
_cell_angle_alpha   104.189
_cell_angle_beta   90.000
_cell_angle_gamma   120.066
_symmetry_Int_Tables_number   1
_cell_volume   66.596
_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  0.837  0.675  0.500  1.0
  Ti  Ti1  1  0.000  0.001  1.000  1.0
  S  S2  1  0.411  0.822  0.237  1.0
  S  S3  1  0.591  0.182  0.763  1.0
[/CIF]
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The compound described by MgTiS2 is Caswellsilverite-like structured and crystallizes in the monoclinic Cm space group. Mg(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form distorted MgS6 pentagonal pyramids that share corners with nine equivalent Ti(1)S6 octahedra, edges with three equivalent Ti(1)S6 octahedra, edges with six equivalent Mg(1)S6 pentagonal pyramids, and  a faceface with one Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 2-46°. Ti(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form TiS6 octahedra that share corners with nine equivalent Mg(1)S6 pentagonal pyramids, edges with six equivalent Ti(1)S6 octahedra, edges with three equivalent Mg(1)S6 pentagonal pyramids, and  a faceface with one Mg(1)S6 pentagonal pyramid. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Mg(1) and three equivalent Ti(1) atoms to form a mixture of edge, corner, and face-sharing SMg3Ti3 octahedra. In the second S site, S(2) is bonded to three equivalent Mg(1) and three equivalent Ti(1) atoms to form a mixture of distorted edge, corner, and face-sharing SMg3Ti3 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 0-45°. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.440
_cell_length_b   3.433
_cell_length_c   6.794
_cell_angle_alpha   104.189
_cell_angle_beta   90.000
_cell_angle_gamma   120.066
_symmetry_Int_Tables_number   1
_cell_volume   66.596
_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  0.837  0.675  0.500  1.0
  Ti  Ti1  1  0.000  0.001  1.000  1.0
  S  S2  1  0.411  0.822  0.237  1.0
  S  S3  1  0.591  0.182  0.763  1.0
[/CIF]
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