The material structure described by Mg(TiS2)8 crystallizes in the orthorhombic Pnnm space group. Mg(1) is bonded to two equivalent S(5) and four equivalent S(2) atoms to form MgS6 octahedra that share corners with two equivalent Ti(4)S6 octahedra, corners with four equivalent Ti(2)S6 octahedra, edges with two equivalent Ti(3)S6 octahedra, and edges with four equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 2-4°. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom to form TiS6 octahedra that share  an edgeedge with one Mg(1)S6 octahedra,  an edgeedge with one Ti(3)S6 octahedra,  an edgeedge with one Ti(4)S6 octahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with two equivalent Ti(2)S6 octahedra. In the second Ti site, Ti(2) 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 two equivalent Mg(1)S6 octahedra,  an edgeedge with one Ti(3)S6 octahedra,  an edgeedge with one Ti(4)S6 octahedra, and edges with four equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the third Ti site, Ti(3) is bonded to two equivalent S(6) and four equivalent S(2) atoms to form TiS6 octahedra that share 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. In the fourth Ti site, Ti(4) is bonded to two equivalent S(5) and four equivalent S(3) atoms to form TiS6 octahedra that share corners 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 are 2°. There are six inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to one Ti(2) and two equivalent Ti(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(1), one Ti(2), and one Ti(3) atom. In the third S site, S(3) is bonded in a distorted T-shaped geometry to one Ti(1), one Ti(2), and one Ti(4) atom. In the fourth S site, S(4) is bonded in a distorted T-shaped geometry to one Ti(2) and two equivalent Ti(1) atoms. In the fifth S site, S(5) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(4), and two equivalent Ti(1) atoms. In the sixth S site, S(6) is bonded in a distorted T-shaped geometry to one Ti(3) and two equivalent Ti(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg(TiS2)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.016
_cell_length_b   9.905
_cell_length_c   14.010
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   973.582
_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  0.000  0.500  0.500  1.0
  Mg  Mg1  1  0.500  0.000  0.000  1.0
  Ti  Ti2  1  0.242  0.255  0.872  1.0
  Ti  Ti3  1  0.000  0.995  0.743  1.0
  Ti  Ti4  1  0.742  0.755  0.628  1.0
  Ti  Ti5  1  0.758  0.255  0.872  1.0
  Ti  Ti6  1  0.500  0.495  0.757  1.0
  Ti  Ti7  1  0.500  0.500  0.500  1.0
  Ti  Ti8  1  0.258  0.245  0.372  1.0
  Ti  Ti9  1  0.258  0.755  0.628  1.0
  Ti  Ti10  1  0.242  0.745  0.128  1.0
  Ti  Ti11  1  0.000  0.000  0.500  1.0
  Ti  Ti12  1  0.000  0.005  0.257  1.0
  Ti  Ti13  1  0.758  0.745  0.128  1.0
  Ti  Ti14  1  0.742  0.245  0.372  1.0
  Ti  Ti15  1  0.500  0.505  0.243  1.0
  Ti  Ti16  1  0.500  0.500  0.000  1.0
  Ti  Ti17  1  0.000  0.000  0.000  1.0
  S  S18  1  0.500  0.254  0.754  1.0
  S  S19  1  0.243  0.004  0.874  1.0
  S  S20  1  0.244  0.998  0.624  1.0
  S  S21  1  0.000  0.246  0.752  1.0
  S  S22  1  0.000  0.754  0.746  1.0
  S  S23  1  0.000  0.754  0.504  1.0
  S  S24  1  0.756  0.998  0.624  1.0
  S  S25  1  0.757  0.004  0.874  1.0
  S  S26  1  0.743  0.504  0.626  1.0
  S  S27  1  0.743  0.496  0.374  1.0
  S  S28  1  0.500  0.747  0.504  1.0
  S  S29  1  0.500  0.746  0.748  1.0
  S  S30  1  0.500  0.254  0.252  1.0
  S  S31  1  0.500  0.253  0.496  1.0
  S  S32  1  0.257  0.496  0.374  1.0
  S  S33  1  0.257  0.504  0.626  1.0
  S  S34  1  0.244  0.002  0.376  1.0
  S  S35  1  0.243  0.996  0.126  1.0
  S  S36  1  0.000  0.246  0.496  1.0
  S  S37  1  0.000  0.246  0.254  1.0
  S  S38  1  0.000  0.754  0.248  1.0
  S  S39  1  0.000  0.753  0.004  1.0
  S  S40  1  0.757  0.996  0.126  1.0
  S  S41  1  0.756  0.002  0.376  1.0
  S  S42  1  0.744  0.502  0.124  1.0
  S  S43  1  0.744  0.498  0.876  1.0
  S  S44  1  0.500  0.746  0.246  1.0
  S  S45  1  0.500  0.746  0.004  1.0
  S  S46  1  0.500  0.254  0.996  1.0
  S  S47  1  0.256  0.502  0.124  1.0
  S  S48  1  0.256  0.498  0.876  1.0
  S  S49  1  0.000  0.247  0.996  1.0
[/CIF]
.
The material structure described by Mg(TiS2)8 crystallizes in the orthorhombic Pnnm space group. Mg(1) is bonded to two equivalent S(5) and four equivalent S(2) atoms to form MgS6 octahedra that share corners with two equivalent Ti(4)S6 octahedra, corners with four equivalent Ti(2)S6 octahedra, edges with two equivalent Ti(3)S6 octahedra, and edges with four equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 2-4°. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom to form TiS6 octahedra that share  an edgeedge with one Mg(1)S6 octahedra,  an edgeedge with one Ti(3)S6 octahedra,  an edgeedge with one Ti(4)S6 octahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with two equivalent Ti(2)S6 octahedra. In the second Ti site, Ti(2) 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 two equivalent Mg(1)S6 octahedra,  an edgeedge with one Ti(3)S6 octahedra,  an edgeedge with one Ti(4)S6 octahedra, and edges with four equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the third Ti site, Ti(3) is bonded to two equivalent S(6) and four equivalent S(2) atoms to form TiS6 octahedra that share 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. In the fourth Ti site, Ti(4) is bonded to two equivalent S(5) and four equivalent S(3) atoms to form TiS6 octahedra that share corners 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 are 2°. There are six inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to one Ti(2) and two equivalent Ti(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(1), one Ti(2), and one Ti(3) atom. In the third S site, S(3) is bonded in a distorted T-shaped geometry to one Ti(1), one Ti(2), and one Ti(4) atom. In the fourth S site, S(4) is bonded in a distorted T-shaped geometry to one Ti(2) and two equivalent Ti(1) atoms. In the fifth S site, S(5) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(4), and two equivalent Ti(1) atoms. In the sixth S site, S(6) is bonded in a distorted T-shaped geometry to one Ti(3) and two equivalent Ti(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg(TiS2)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.016
_cell_length_b   9.905
_cell_length_c   14.010
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   973.582
_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  0.000  0.500  0.500  1.0
  Mg  Mg1  1  0.500  0.000  0.000  1.0
  Ti  Ti2  1  0.242  0.255  0.872  1.0
  Ti  Ti3  1  0.000  0.995  0.743  1.0
  Ti  Ti4  1  0.742  0.755  0.628  1.0
  Ti  Ti5  1  0.758  0.255  0.872  1.0
  Ti  Ti6  1  0.500  0.495  0.757  1.0
  Ti  Ti7  1  0.500  0.500  0.500  1.0
  Ti  Ti8  1  0.258  0.245  0.372  1.0
  Ti  Ti9  1  0.258  0.755  0.628  1.0
  Ti  Ti10  1  0.242  0.745  0.128  1.0
  Ti  Ti11  1  0.000  0.000  0.500  1.0
  Ti  Ti12  1  0.000  0.005  0.257  1.0
  Ti  Ti13  1  0.758  0.745  0.128  1.0
  Ti  Ti14  1  0.742  0.245  0.372  1.0
  Ti  Ti15  1  0.500  0.505  0.243  1.0
  Ti  Ti16  1  0.500  0.500  0.000  1.0
  Ti  Ti17  1  0.000  0.000  0.000  1.0
  S  S18  1  0.500  0.254  0.754  1.0
  S  S19  1  0.243  0.004  0.874  1.0
  S  S20  1  0.244  0.998  0.624  1.0
  S  S21  1  0.000  0.246  0.752  1.0
  S  S22  1  0.000  0.754  0.746  1.0
  S  S23  1  0.000  0.754  0.504  1.0
  S  S24  1  0.756  0.998  0.624  1.0
  S  S25  1  0.757  0.004  0.874  1.0
  S  S26  1  0.743  0.504  0.626  1.0
  S  S27  1  0.743  0.496  0.374  1.0
  S  S28  1  0.500  0.747  0.504  1.0
  S  S29  1  0.500  0.746  0.748  1.0
  S  S30  1  0.500  0.254  0.252  1.0
  S  S31  1  0.500  0.253  0.496  1.0
  S  S32  1  0.257  0.496  0.374  1.0
  S  S33  1  0.257  0.504  0.626  1.0
  S  S34  1  0.244  0.002  0.376  1.0
  S  S35  1  0.243  0.996  0.126  1.0
  S  S36  1  0.000  0.246  0.496  1.0
  S  S37  1  0.000  0.246  0.254  1.0
  S  S38  1  0.000  0.754  0.248  1.0
  S  S39  1  0.000  0.753  0.004  1.0
  S  S40  1  0.757  0.996  0.126  1.0
  S  S41  1  0.756  0.002  0.376  1.0
  S  S42  1  0.744  0.502  0.124  1.0
  S  S43  1  0.744  0.498  0.876  1.0
  S  S44  1  0.500  0.746  0.246  1.0
  S  S45  1  0.500  0.746  0.004  1.0
  S  S46  1  0.500  0.254  0.996  1.0
  S  S47  1  0.256  0.502  0.124  1.0
  S  S48  1  0.256  0.498  0.876  1.0
  S  S49  1  0.000  0.247  0.996  1.0
[/CIF]
.