The material described by Mg(TiS2)4 crystallizes in the orthorhombic Imm2 space group. Mg(1) is bonded to two equivalent S(1) and two equivalent S(4) atoms to form MgS4 tetrahedra that share corners with six equivalent Ti(1)S6 octahedra and corners with six equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 61-62°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms to form TiS6 octahedra that share corners with three equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with four equivalent Ti(2)S6 octahedra. In the second Ti site, Ti(2) is bonded to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms to form TiS6 octahedra that share corners with three equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ti(2)S6 octahedra, and edges with four equivalent Ti(1)S6 octahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Ti(2), and two equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing SMgTi3 tetrahedra. In the second S site, S(2) is bonded in a distorted T-shaped geometry to one Ti(1) and two equivalent Ti(2) atoms. In the third S site, S(3) is bonded in a distorted T-shaped geometry to one Ti(2) and two equivalent Ti(1) atoms. In the fourth S site, S(4) is bonded to one Mg(1), one Ti(1), and two equivalent Ti(2) atoms to form a mixture of distorted corner and edge-sharing SMgTi3 tetrahedra. is represented by the CIF file [CIF]
data_Mg(TiS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.171
_cell_length_b   7.180
_cell_length_c   7.180
_cell_angle_alpha   60.060
_cell_angle_beta   60.038
_cell_angle_gamma   60.038
_symmetry_Int_Tables_number   1
_cell_volume   261.645
_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  0.873  0.877  0.877  1.0
  Ti  Ti1  1  0.492  0.024  0.493  1.0
  Ti  Ti2  1  0.025  0.492  0.492  1.0
  Ti  Ti3  1  0.492  0.493  0.024  1.0
  Ti  Ti4  1  0.491  0.492  0.492  1.0
  S  S5  1  0.739  0.739  0.739  1.0
  S  S6  1  0.254  0.255  0.737  1.0
  S  S7  1  0.254  0.737  0.255  1.0
  S  S8  1  0.736  0.254  0.254  1.0
  S  S9  1  0.255  0.254  0.254  1.0
  S  S10  1  0.738  0.738  0.285  1.0
  S  S11  1  0.283  0.739  0.739  1.0
  S  S12  1  0.738  0.285  0.738  1.0
[/CIF]
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The material described by Mg(TiS2)4 crystallizes in the orthorhombic Imm2 space group. Mg(1) is bonded to two equivalent S(1) and two equivalent S(4) atoms to form MgS4 tetrahedra that share corners with six equivalent Ti(1)S6 octahedra and corners with six equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 61-62°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms to form TiS6 octahedra that share corners with three equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with four equivalent Ti(2)S6 octahedra. In the second Ti site, Ti(2) is bonded to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms to form TiS6 octahedra that share corners with three equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ti(2)S6 octahedra, and edges with four equivalent Ti(1)S6 octahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Ti(2), and two equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing SMgTi3 tetrahedra. In the second S site, S(2) is bonded in a distorted T-shaped geometry to one Ti(1) and two equivalent Ti(2) atoms. In the third S site, S(3) is bonded in a distorted T-shaped geometry to one Ti(2) and two equivalent Ti(1) atoms. In the fourth S site, S(4) is bonded to one Mg(1), one Ti(1), and two equivalent Ti(2) atoms to form a mixture of distorted corner and edge-sharing SMgTi3 tetrahedra. is represented by the CIF file [CIF]
data_Mg(TiS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.171
_cell_length_b   7.180
_cell_length_c   7.180
_cell_angle_alpha   60.060
_cell_angle_beta   60.038
_cell_angle_gamma   60.038
_symmetry_Int_Tables_number   1
_cell_volume   261.645
_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  0.873  0.877  0.877  1.0
  Ti  Ti1  1  0.492  0.024  0.493  1.0
  Ti  Ti2  1  0.025  0.492  0.492  1.0
  Ti  Ti3  1  0.492  0.493  0.024  1.0
  Ti  Ti4  1  0.491  0.492  0.492  1.0
  S  S5  1  0.739  0.739  0.739  1.0
  S  S6  1  0.254  0.255  0.737  1.0
  S  S7  1  0.254  0.737  0.255  1.0
  S  S8  1  0.736  0.254  0.254  1.0
  S  S9  1  0.255  0.254  0.254  1.0
  S  S10  1  0.738  0.738  0.285  1.0
  S  S11  1  0.283  0.739  0.739  1.0
  S  S12  1  0.738  0.285  0.738  1.0
[/CIF]
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