The compound described by Sr2Mg(TiS3)2 is Krennerite-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to one S(1), one S(5), one S(6), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to one S(2), one S(3), one S(4), two equivalent S(1), two equivalent S(5), and two equivalent S(6) atoms. Mg(1) is bonded to one S(2), one S(3), one S(4), one S(5), and one S(6) atom to form distorted MgS5 trigonal bipyramids that share corners with two equivalent Ti(2)S6 octahedra, corners with three equivalent Ti(1)S6 octahedra,  an edgeedge with one Ti(1)S6 octahedra, and  a faceface with one Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 36-44°. There are two 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 corners with three equivalent Mg(1)S5 trigonal bipyramids,  an edgeedge with one Mg(1)S5 trigonal bipyramid, and faces with two equivalent Ti(2)S6 octahedra. In the second Ti site, Ti(2) 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 corners with two equivalent Mg(1)S5 trigonal bipyramids, faces with two equivalent Ti(1)S6 octahedra, and  a faceface with one Mg(1)S5 trigonal bipyramid. There are six inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Sr(1), two equivalent Sr(2), one Ti(1), and one Ti(2) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Sr(2), two equivalent Sr(1), one Mg(1), one Ti(1), and one Ti(2) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to one Sr(2), two equivalent Sr(1), one Mg(1), one Ti(1), and one Ti(2) atom. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to one Sr(2), two equivalent Sr(1), one Mg(1), one Ti(1), and one Ti(2) atom. In the fifth S site, S(5) is bonded in a 6-coordinate geometry to one Sr(1), two equivalent Sr(2), one Mg(1), one Ti(1), and one Ti(2) atom. In the sixth S site, S(6) is bonded in a 6-coordinate geometry to one Sr(1), two equivalent Sr(2), one Mg(1), one Ti(1), and one Ti(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2Mg(TiS3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.753
_cell_length_b   6.698
_cell_length_c   7.524
_cell_angle_alpha   116.979
_cell_angle_beta   109.750
_cell_angle_gamma   88.135
_symmetry_Int_Tables_number   1
_cell_volume   240.663
_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
  Sr  Sr0  1  0.319  0.605  0.225  1.0
  Sr  Sr1  1  0.647  0.391  0.786  1.0
  Mg  Mg2  1  0.022  0.230  0.460  1.0
  Ti  Ti3  1  0.481  0.990  0.978  1.0
  Ti  Ti4  1  0.985  0.987  0.975  1.0
  S  S5  1  0.606  0.844  0.678  1.0
  S  S6  1  0.823  0.836  0.171  1.0
  S  S7  1  0.803  0.339  0.173  1.0
  S  S8  1  0.376  0.165  0.322  1.0
  S  S9  1  0.151  0.168  0.809  1.0
  S  S10  1  0.171  0.644  0.812  1.0
[/CIF]
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The compound described by Sr2Mg(TiS3)2 is Krennerite-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to one S(1), one S(5), one S(6), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to one S(2), one S(3), one S(4), two equivalent S(1), two equivalent S(5), and two equivalent S(6) atoms. Mg(1) is bonded to one S(2), one S(3), one S(4), one S(5), and one S(6) atom to form distorted MgS5 trigonal bipyramids that share corners with two equivalent Ti(2)S6 octahedra, corners with three equivalent Ti(1)S6 octahedra,  an edgeedge with one Ti(1)S6 octahedra, and  a faceface with one Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 36-44°. There are two 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 corners with three equivalent Mg(1)S5 trigonal bipyramids,  an edgeedge with one Mg(1)S5 trigonal bipyramid, and faces with two equivalent Ti(2)S6 octahedra. In the second Ti site, Ti(2) 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 corners with two equivalent Mg(1)S5 trigonal bipyramids, faces with two equivalent Ti(1)S6 octahedra, and  a faceface with one Mg(1)S5 trigonal bipyramid. There are six inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Sr(1), two equivalent Sr(2), one Ti(1), and one Ti(2) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Sr(2), two equivalent Sr(1), one Mg(1), one Ti(1), and one Ti(2) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to one Sr(2), two equivalent Sr(1), one Mg(1), one Ti(1), and one Ti(2) atom. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to one Sr(2), two equivalent Sr(1), one Mg(1), one Ti(1), and one Ti(2) atom. In the fifth S site, S(5) is bonded in a 6-coordinate geometry to one Sr(1), two equivalent Sr(2), one Mg(1), one Ti(1), and one Ti(2) atom. In the sixth S site, S(6) is bonded in a 6-coordinate geometry to one Sr(1), two equivalent Sr(2), one Mg(1), one Ti(1), and one Ti(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2Mg(TiS3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.753
_cell_length_b   6.698
_cell_length_c   7.524
_cell_angle_alpha   116.979
_cell_angle_beta   109.750
_cell_angle_gamma   88.135
_symmetry_Int_Tables_number   1
_cell_volume   240.663
_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
  Sr  Sr0  1  0.319  0.605  0.225  1.0
  Sr  Sr1  1  0.647  0.391  0.786  1.0
  Mg  Mg2  1  0.022  0.230  0.460  1.0
  Ti  Ti3  1  0.481  0.990  0.978  1.0
  Ti  Ti4  1  0.985  0.987  0.975  1.0
  S  S5  1  0.606  0.844  0.678  1.0
  S  S6  1  0.823  0.836  0.171  1.0
  S  S7  1  0.803  0.339  0.173  1.0
  S  S8  1  0.376  0.165  0.322  1.0
  S  S9  1  0.151  0.168  0.809  1.0
  S  S10  1  0.171  0.644  0.812  1.0
[/CIF]
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