The crystal structure described by Mg(TiS2)2 crystallizes in the orthorhombic Imma space group. Mg(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form MgS6 octahedra that share corners with six equivalent Ti(2)S6 octahedra, edges with two equivalent Mg(1)S6 octahedra, edges with two equivalent Ti(2)S6 octahedra, and edges with four equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form TiS6 octahedra that share edges with two equivalent Ti(1)S6 octahedra, edges with four equivalent Mg(1)S6 octahedra, and edges with four equivalent Ti(2)S6 octahedra. In the second Ti site, Ti(2) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form TiS6 octahedra that share corners with six equivalent Mg(1)S6 octahedra, edges with two equivalent Mg(1)S6 octahedra, edges with two equivalent Ti(2)S6 octahedra, and edges with four equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(2), and two equivalent Ti(1) atoms. In the second S site, S(2) is bonded to two equivalent Mg(1), one Ti(1), and two equivalent Ti(2) atoms to form a mixture of edge and corner-sharing SMg2Ti3 square pyramids. is represented by the CIF card [CIF]
data_Mg(TiS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.090
_cell_length_b   7.090
_cell_length_c   7.090
_cell_angle_alpha   119.627
_cell_angle_beta   119.589
_cell_angle_gamma   90.681
_symmetry_Int_Tables_number   1
_cell_volume   253.456
_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  0.500  0.500  0.000  1.0
  Mg  Mg1  1  0.000  0.500  0.500  1.0
  Ti  Ti2  1  0.000  0.500  0.000  1.0
  Ti  Ti3  1  0.500  0.000  0.500  1.0
  Ti  Ti4  1  0.000  0.000  0.500  1.0
  Ti  Ti5  1  0.000  0.000  0.000  1.0
  S  S6  1  0.761  0.753  0.008  1.0
  S  S7  1  0.251  0.756  0.006  1.0
  S  S8  1  0.245  0.753  0.492  1.0
  S  S9  1  0.749  0.755  0.506  1.0
  S  S10  1  0.755  0.247  0.508  1.0
  S  S11  1  0.749  0.244  0.994  1.0
  S  S12  1  0.251  0.245  0.494  1.0
  S  S13  1  0.239  0.247  0.992  1.0
[/CIF]
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The crystal structure described by Mg(TiS2)2 crystallizes in the orthorhombic Imma space group. Mg(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form MgS6 octahedra that share corners with six equivalent Ti(2)S6 octahedra, edges with two equivalent Mg(1)S6 octahedra, edges with two equivalent Ti(2)S6 octahedra, and edges with four equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form TiS6 octahedra that share edges with two equivalent Ti(1)S6 octahedra, edges with four equivalent Mg(1)S6 octahedra, and edges with four equivalent Ti(2)S6 octahedra. In the second Ti site, Ti(2) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form TiS6 octahedra that share corners with six equivalent Mg(1)S6 octahedra, edges with two equivalent Mg(1)S6 octahedra, edges with two equivalent Ti(2)S6 octahedra, and edges with four equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(2), and two equivalent Ti(1) atoms. In the second S site, S(2) is bonded to two equivalent Mg(1), one Ti(1), and two equivalent Ti(2) atoms to form a mixture of edge and corner-sharing SMg2Ti3 square pyramids. is represented by the CIF card [CIF]
data_Mg(TiS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.090
_cell_length_b   7.090
_cell_length_c   7.090
_cell_angle_alpha   119.627
_cell_angle_beta   119.589
_cell_angle_gamma   90.681
_symmetry_Int_Tables_number   1
_cell_volume   253.456
_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  0.500  0.500  0.000  1.0
  Mg  Mg1  1  0.000  0.500  0.500  1.0
  Ti  Ti2  1  0.000  0.500  0.000  1.0
  Ti  Ti3  1  0.500  0.000  0.500  1.0
  Ti  Ti4  1  0.000  0.000  0.500  1.0
  Ti  Ti5  1  0.000  0.000  0.000  1.0
  S  S6  1  0.761  0.753  0.008  1.0
  S  S7  1  0.251  0.756  0.006  1.0
  S  S8  1  0.245  0.753  0.492  1.0
  S  S9  1  0.749  0.755  0.506  1.0
  S  S10  1  0.755  0.247  0.508  1.0
  S  S11  1  0.749  0.244  0.994  1.0
  S  S12  1  0.251  0.245  0.494  1.0
  S  S13  1  0.239  0.247  0.992  1.0
[/CIF]
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