The structure described by Mg(TiS2)2 crystallizes in the monoclinic P2/m space group. Mg(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form MgS6 octahedra that share corners with four equivalent Ti(2)S6 octahedra, edges with two equivalent Mg(1)S6 octahedra, edges with four equivalent Ti(1)S6 octahedra, and faces with two equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form TiS6 octahedra that share corners with eight equivalent Ti(2)S6 octahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with four equivalent Mg(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 45-47°. In the second Ti site, Ti(2) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form TiS6 octahedra that share corners with four equivalent Mg(1)S6 octahedra, corners with eight equivalent Ti(1)S6 octahedra, edges with two equivalent Ti(2)S6 octahedra, and faces with two equivalent Mg(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Mg(1), one Ti(1), and two equivalent Ti(2) atoms to form a mixture of distorted corner and edge-sharing SMg2Ti3 square pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(2), and two equivalent Ti(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg(TiS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.456
_cell_length_b   5.961
_cell_length_c   6.133
_cell_angle_alpha   91.521
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   126.306
_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  0.000  0.500  0.000  1.0
  Ti  Ti1  1  0.500  0.500  0.500  1.0
  Ti  Ti2  1  0.000  0.000  0.000  1.0
  S  S3  1  0.500  0.767  0.181  1.0
  S  S4  1  0.500  0.233  0.819  1.0
  S  S5  1  0.000  0.261  0.327  1.0
  S  S6  1  0.000  0.739  0.673  1.0
[/CIF]
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The structure described by Mg(TiS2)2 crystallizes in the monoclinic P2/m space group. Mg(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form MgS6 octahedra that share corners with four equivalent Ti(2)S6 octahedra, edges with two equivalent Mg(1)S6 octahedra, edges with four equivalent Ti(1)S6 octahedra, and faces with two equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form TiS6 octahedra that share corners with eight equivalent Ti(2)S6 octahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with four equivalent Mg(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 45-47°. In the second Ti site, Ti(2) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form TiS6 octahedra that share corners with four equivalent Mg(1)S6 octahedra, corners with eight equivalent Ti(1)S6 octahedra, edges with two equivalent Ti(2)S6 octahedra, and faces with two equivalent Mg(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Mg(1), one Ti(1), and two equivalent Ti(2) atoms to form a mixture of distorted corner and edge-sharing SMg2Ti3 square pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(2), and two equivalent Ti(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg(TiS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.456
_cell_length_b   5.961
_cell_length_c   6.133
_cell_angle_alpha   91.521
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   126.306
_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  0.000  0.500  0.000  1.0
  Ti  Ti1  1  0.500  0.500  0.500  1.0
  Ti  Ti2  1  0.000  0.000  0.000  1.0
  S  S3  1  0.500  0.767  0.181  1.0
  S  S4  1  0.500  0.233  0.819  1.0
  S  S5  1  0.000  0.261  0.327  1.0
  S  S6  1  0.000  0.739  0.673  1.0
[/CIF]
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