The compound described by MgTi2Tl2(PS5)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one S(1), one S(4), one S(6), and one S(7) atom to form MgS4 tetrahedra that share  a cornercorner with one Ti(2)S6 octahedra, corners with two equivalent Ti(1)S6 octahedra,  a cornercorner with one P(2)S4 tetrahedra, corners with two equivalent P(1)S4 tetrahedra, and  an edgeedge with one Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 7-31°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one S(10), one S(2), one S(3), one S(4), one S(5), and one S(7) atom to form distorted TiS6 octahedra that share corners with two equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ti(2)S6 octahedra,  an edgeedge with one P(1)S4 tetrahedra, and  an edgeedge with one P(2)S4 tetrahedra. In the second Ti site, Ti(2) is bonded to one S(1), one S(2), one S(3), one S(4), one S(7), and one S(9) atom to form distorted TiS6 octahedra that share  a cornercorner with one Mg(1)S4 tetrahedra, edges with two equivalent Ti(1)S6 octahedra,  an edgeedge with one Mg(1)S4 tetrahedra,  an edgeedge with one P(1)S4 tetrahedra, and  an edgeedge with one P(2)S4 tetrahedra. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 3-coordinate geometry to one S(10), one S(2), and one S(9) atom. In the second Tl site, Tl(2) is bonded in a 1-coordinate geometry to one S(5) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one S(1), one S(4), one S(5), and one S(8) atom to form PS4 tetrahedra that share corners with two equivalent Mg(1)S4 tetrahedra,  an edgeedge with one Ti(1)S6 octahedra, and  an edgeedge with one Ti(2)S6 octahedra. In the second P site, P(2) is bonded to one S(10), one S(3), one S(6), and one S(9) atom to form PS4 tetrahedra that share  a cornercorner with one Mg(1)S4 tetrahedra,  an edgeedge with one Ti(1)S6 octahedra, and  an edgeedge with one Ti(2)S6 octahedra. There are ten inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to one Mg(1), one Ti(2), and one P(1) atom. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(2), and one Tl(1) 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 P(2) atom. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(1), one Ti(2), and one P(1) atom. In the fifth S site, S(5) is bonded in a distorted L-shaped geometry to one Ti(1), one Tl(2), and one P(1) atom. In the sixth S site, S(6) is bonded in a bent 150 degrees geometry to one Mg(1) and one P(2) atom. In the seventh S site, S(7) is bonded in a T-shaped geometry to one Mg(1), one Ti(1), and one Ti(2) atom. In the eighth S site, S(8) is bonded in a single-bond geometry to one P(1) atom. In the ninth S site, S(9) is bonded in a distorted L-shaped geometry to one Ti(2), one Tl(1), and one P(2) atom. In the tenth S site, S(10) is bonded in a 3-coordinate geometry to one Ti(1), one Tl(1), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTi2Tl2(PS5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.674
_cell_length_b   7.197
_cell_length_c   10.096
_cell_angle_alpha   115.431
_cell_angle_beta   100.918
_cell_angle_gamma   89.009
_symmetry_Int_Tables_number   1
_cell_volume   428.920
_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  0.796  0.586  0.736  1.0
  Ti  Ti1  1  0.505  0.299  0.009  1.0
  Ti  Ti2  1  0.505  0.727  0.011  1.0
  Tl  Tl3  1  0.691  0.753  0.412  1.0
  Tl  Tl4  1  0.265  0.220  0.543  1.0
  P  P5  1  0.282  0.847  0.723  1.0
  P  P6  1  0.715  0.163  0.264  1.0
  S  S7  1  0.175  0.661  0.813  1.0
  S  S8  1  0.341  0.591  0.138  1.0
  S  S9  1  0.409  0.106  0.161  1.0
  S  S10  1  0.594  0.898  0.831  1.0
  S  S11  1  0.179  0.135  0.817  1.0
  S  S12  1  0.759  0.264  0.496  1.0
  S  S13  1  0.662  0.423  0.867  1.0
  S  S14  1  0.230  0.712  0.501  1.0
  S  S15  1  0.837  0.878  0.181  1.0
  S  S16  1  0.834  0.348  0.185  1.0
[/CIF]
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The compound described by MgTi2Tl2(PS5)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one S(1), one S(4), one S(6), and one S(7) atom to form MgS4 tetrahedra that share  a cornercorner with one Ti(2)S6 octahedra, corners with two equivalent Ti(1)S6 octahedra,  a cornercorner with one P(2)S4 tetrahedra, corners with two equivalent P(1)S4 tetrahedra, and  an edgeedge with one Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 7-31°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one S(10), one S(2), one S(3), one S(4), one S(5), and one S(7) atom to form distorted TiS6 octahedra that share corners with two equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ti(2)S6 octahedra,  an edgeedge with one P(1)S4 tetrahedra, and  an edgeedge with one P(2)S4 tetrahedra. In the second Ti site, Ti(2) is bonded to one S(1), one S(2), one S(3), one S(4), one S(7), and one S(9) atom to form distorted TiS6 octahedra that share  a cornercorner with one Mg(1)S4 tetrahedra, edges with two equivalent Ti(1)S6 octahedra,  an edgeedge with one Mg(1)S4 tetrahedra,  an edgeedge with one P(1)S4 tetrahedra, and  an edgeedge with one P(2)S4 tetrahedra. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 3-coordinate geometry to one S(10), one S(2), and one S(9) atom. In the second Tl site, Tl(2) is bonded in a 1-coordinate geometry to one S(5) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one S(1), one S(4), one S(5), and one S(8) atom to form PS4 tetrahedra that share corners with two equivalent Mg(1)S4 tetrahedra,  an edgeedge with one Ti(1)S6 octahedra, and  an edgeedge with one Ti(2)S6 octahedra. In the second P site, P(2) is bonded to one S(10), one S(3), one S(6), and one S(9) atom to form PS4 tetrahedra that share  a cornercorner with one Mg(1)S4 tetrahedra,  an edgeedge with one Ti(1)S6 octahedra, and  an edgeedge with one Ti(2)S6 octahedra. There are ten inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to one Mg(1), one Ti(2), and one P(1) atom. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(2), and one Tl(1) 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 P(2) atom. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(1), one Ti(2), and one P(1) atom. In the fifth S site, S(5) is bonded in a distorted L-shaped geometry to one Ti(1), one Tl(2), and one P(1) atom. In the sixth S site, S(6) is bonded in a bent 150 degrees geometry to one Mg(1) and one P(2) atom. In the seventh S site, S(7) is bonded in a T-shaped geometry to one Mg(1), one Ti(1), and one Ti(2) atom. In the eighth S site, S(8) is bonded in a single-bond geometry to one P(1) atom. In the ninth S site, S(9) is bonded in a distorted L-shaped geometry to one Ti(2), one Tl(1), and one P(2) atom. In the tenth S site, S(10) is bonded in a 3-coordinate geometry to one Ti(1), one Tl(1), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTi2Tl2(PS5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.674
_cell_length_b   7.197
_cell_length_c   10.096
_cell_angle_alpha   115.431
_cell_angle_beta   100.918
_cell_angle_gamma   89.009
_symmetry_Int_Tables_number   1
_cell_volume   428.920
_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  0.796  0.586  0.736  1.0
  Ti  Ti1  1  0.505  0.299  0.009  1.0
  Ti  Ti2  1  0.505  0.727  0.011  1.0
  Tl  Tl3  1  0.691  0.753  0.412  1.0
  Tl  Tl4  1  0.265  0.220  0.543  1.0
  P  P5  1  0.282  0.847  0.723  1.0
  P  P6  1  0.715  0.163  0.264  1.0
  S  S7  1  0.175  0.661  0.813  1.0
  S  S8  1  0.341  0.591  0.138  1.0
  S  S9  1  0.409  0.106  0.161  1.0
  S  S10  1  0.594  0.898  0.831  1.0
  S  S11  1  0.179  0.135  0.817  1.0
  S  S12  1  0.759  0.264  0.496  1.0
  S  S13  1  0.662  0.423  0.867  1.0
  S  S14  1  0.230  0.712  0.501  1.0
  S  S15  1  0.837  0.878  0.181  1.0
  S  S16  1  0.834  0.348  0.185  1.0
[/CIF]
.