The compound described by Sr2Mg(TiS3)2 crystallizes in the monoclinic Cm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 5-coordinate geometry to one S(2), two equivalent S(1), and two equivalent S(3) atoms. In the second Sr site, Sr(2) is bonded in a 5-coordinate geometry to one S(4), two equivalent S(1), and two equivalent S(3) atoms. Mg(1) is bonded to one S(4), two equivalent S(1), and two equivalent S(3) atoms to form MgS5 square pyramids that share corners with two equivalent Ti(1)S6 octahedra, corners with three equivalent Ti(2)S6 octahedra,  an edgeedge with one Ti(2)S6 octahedra, and  a faceface with one Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 31-47°. 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 two equivalent Mg(1)S5 square pyramids, faces with two equivalent Ti(2)S6 octahedra, and  a faceface with one Mg(1)S5 square pyramid. In the second Ti site, Ti(2) 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)S5 square pyramids,  an edgeedge with one Mg(1)S5 square pyramid, and faces with two equivalent Ti(1)S6 octahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Sr(1), one Sr(2), one Mg(1), one Ti(1), and one Ti(2) atom to form a mixture of distorted face, corner, and edge-sharing SSr2MgTi2 square pyramids. In the second S site, S(2) is bonded in a distorted T-shaped geometry to one Sr(1), one Ti(1), and one Ti(2) atom. In the third S site, S(3) is bonded to one Sr(1), one Sr(2), one Mg(1), one Ti(1), and one Ti(2) atom to form a mixture of distorted face, corner, and edge-sharing SSr2MgTi2 square pyramids. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to one 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   5.994
_cell_length_b   7.114
_cell_length_c   7.114
_cell_angle_alpha   121.673
_cell_angle_beta   104.718
_cell_angle_gamma   75.282
_symmetry_Int_Tables_number   1
_cell_volume   246.977
_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  0.289  0.696  0.304  1.0
  Sr  Sr1  1  0.872  0.408  0.592  1.0
  Mg  Mg2  1  0.451  0.243  0.757  1.0
  Ti  Ti3  1  0.481  0.990  0.010  1.0
  Ti  Ti4  1  0.977  0.996  0.004  1.0
  S  S5  1  0.671  0.859  0.672  1.0
  S  S6  1  0.822  0.835  0.165  1.0
  S  S7  1  0.671  0.328  0.141  1.0
  S  S8  1  0.290  0.159  0.348  1.0
  S  S9  1  0.122  0.164  0.836  1.0
  S  S10  1  0.290  0.652  0.841  1.0
[/CIF]
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The compound described by Sr2Mg(TiS3)2 crystallizes in the monoclinic Cm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 5-coordinate geometry to one S(2), two equivalent S(1), and two equivalent S(3) atoms. In the second Sr site, Sr(2) is bonded in a 5-coordinate geometry to one S(4), two equivalent S(1), and two equivalent S(3) atoms. Mg(1) is bonded to one S(4), two equivalent S(1), and two equivalent S(3) atoms to form MgS5 square pyramids that share corners with two equivalent Ti(1)S6 octahedra, corners with three equivalent Ti(2)S6 octahedra,  an edgeedge with one Ti(2)S6 octahedra, and  a faceface with one Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 31-47°. 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 two equivalent Mg(1)S5 square pyramids, faces with two equivalent Ti(2)S6 octahedra, and  a faceface with one Mg(1)S5 square pyramid. In the second Ti site, Ti(2) 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)S5 square pyramids,  an edgeedge with one Mg(1)S5 square pyramid, and faces with two equivalent Ti(1)S6 octahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Sr(1), one Sr(2), one Mg(1), one Ti(1), and one Ti(2) atom to form a mixture of distorted face, corner, and edge-sharing SSr2MgTi2 square pyramids. In the second S site, S(2) is bonded in a distorted T-shaped geometry to one Sr(1), one Ti(1), and one Ti(2) atom. In the third S site, S(3) is bonded to one Sr(1), one Sr(2), one Mg(1), one Ti(1), and one Ti(2) atom to form a mixture of distorted face, corner, and edge-sharing SSr2MgTi2 square pyramids. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to one 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   5.994
_cell_length_b   7.114
_cell_length_c   7.114
_cell_angle_alpha   121.673
_cell_angle_beta   104.718
_cell_angle_gamma   75.282
_symmetry_Int_Tables_number   1
_cell_volume   246.977
_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  0.289  0.696  0.304  1.0
  Sr  Sr1  1  0.872  0.408  0.592  1.0
  Mg  Mg2  1  0.451  0.243  0.757  1.0
  Ti  Ti3  1  0.481  0.990  0.010  1.0
  Ti  Ti4  1  0.977  0.996  0.004  1.0
  S  S5  1  0.671  0.859  0.672  1.0
  S  S6  1  0.822  0.835  0.165  1.0
  S  S7  1  0.671  0.328  0.141  1.0
  S  S8  1  0.290  0.159  0.348  1.0
  S  S9  1  0.122  0.164  0.836  1.0
  S  S10  1  0.290  0.652  0.841  1.0
[/CIF]
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