The crystal structure described by Ba2Mg(TiS3)2 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 9-coordinate geometry to one Mg(1), four equivalent S(1), and four equivalent S(2) atoms. Mg(1) is bonded in a square co-planar geometry to two equivalent Ba(1) and four equivalent S(2) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form face-sharing TiS6 octahedra. In the second Ti site, Ti(2) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form face-sharing TiS6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Ti(1), and one Ti(2) atom. In the second S site, S(2) is bonded to two equivalent Ba(1), one Mg(1), one Ti(1), and one Ti(2) atom to form a mixture of distorted corner, face, and edge-sharing SBa2MgTi2 trigonal bipyramids. is represented by the CIF card [CIF]
data_Ba2Mg(TiS3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.459
_cell_length_b   7.459
_cell_length_c   5.869
_cell_angle_alpha   100.503
_cell_angle_beta   79.497
_cell_angle_gamma   124.279
_symmetry_Int_Tables_number   1
_cell_volume   264.035
_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
  Ba  Ba0  1  0.282  0.718  0.681  1.0
  Ba  Ba1  1  0.718  0.282  0.319  1.0
  Mg  Mg2  1  0.500  0.500  0.000  1.0
  Ti  Ti3  1  0.000  0.000  0.000  1.0
  Ti  Ti4  1  0.000  0.000  0.500  1.0
  S  S5  1  0.843  0.157  0.804  1.0
  S  S6  1  0.671  0.828  0.279  1.0
  S  S7  1  0.172  0.329  0.279  1.0
  S  S8  1  0.828  0.671  0.721  1.0
  S  S9  1  0.157  0.843  0.196  1.0
  S  S10  1  0.329  0.172  0.721  1.0
[/CIF]
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The crystal structure described by Ba2Mg(TiS3)2 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 9-coordinate geometry to one Mg(1), four equivalent S(1), and four equivalent S(2) atoms. Mg(1) is bonded in a square co-planar geometry to two equivalent Ba(1) and four equivalent S(2) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form face-sharing TiS6 octahedra. In the second Ti site, Ti(2) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form face-sharing TiS6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Ti(1), and one Ti(2) atom. In the second S site, S(2) is bonded to two equivalent Ba(1), one Mg(1), one Ti(1), and one Ti(2) atom to form a mixture of distorted corner, face, and edge-sharing SBa2MgTi2 trigonal bipyramids. is represented by the CIF card [CIF]
data_Ba2Mg(TiS3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.459
_cell_length_b   7.459
_cell_length_c   5.869
_cell_angle_alpha   100.503
_cell_angle_beta   79.497
_cell_angle_gamma   124.279
_symmetry_Int_Tables_number   1
_cell_volume   264.035
_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
  Ba  Ba0  1  0.282  0.718  0.681  1.0
  Ba  Ba1  1  0.718  0.282  0.319  1.0
  Mg  Mg2  1  0.500  0.500  0.000  1.0
  Ti  Ti3  1  0.000  0.000  0.000  1.0
  Ti  Ti4  1  0.000  0.000  0.500  1.0
  S  S5  1  0.843  0.157  0.804  1.0
  S  S6  1  0.671  0.828  0.279  1.0
  S  S7  1  0.172  0.329  0.279  1.0
  S  S8  1  0.828  0.671  0.721  1.0
  S  S9  1  0.157  0.843  0.196  1.0
  S  S10  1  0.329  0.172  0.721  1.0
[/CIF]
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