The material structure described by Mg(TiS3)2 crystallizes in the monoclinic Pm space group. Mg(1) is bonded in a 6-coordinate geometry to one S(1), one S(6), two equivalent S(2), and two equivalent S(5) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 8-coordinate geometry to two equivalent S(2), two equivalent S(3), two equivalent S(4), and two equivalent S(5) atoms. In the second Ti site, Ti(2) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(3), two equivalent S(4), and two equivalent S(6) atoms. There are six inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to one Mg(1) and two equivalent Ti(2) atoms. In the second S site, S(2) is bonded in a distorted square co-planar geometry to two equivalent Mg(1) and two equivalent Ti(1) atoms. In the third S site, S(3) is bonded to two equivalent Ti(1) and two equivalent Ti(2) atoms to form a mixture of distorted corner and edge-sharing STi4 tetrahedra. In the fourth S site, S(4) is bonded to two equivalent Ti(1) and two equivalent Ti(2) atoms to form a mixture of distorted corner and edge-sharing STi4 trigonal pyramids. In the fifth S site, S(5) is bonded in a distorted square co-planar geometry to two equivalent Mg(1) and two equivalent Ti(1) atoms. In the sixth S site, S(6) is bonded in a 3-coordinate geometry to one Mg(1) and two equivalent Ti(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg(TiS3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.442
_cell_length_b   5.035
_cell_length_c   9.194
_cell_angle_alpha   89.971
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   159.358
_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  0.250  0.242  0.958  1.0
  Ti  Ti1  1  0.250  0.734  0.644  1.0
  Ti  Ti2  1  0.750  0.251  0.341  1.0
  S  S3  1  0.250  1.000  0.195  1.0
  S  S4  1  0.750  0.975  0.807  1.0
  S  S5  1  0.750  0.740  0.456  1.0
  S  S6  1  0.250  0.241  0.536  1.0
  S  S7  1  0.750  0.493  0.807  1.0
  S  S8  1  0.250  0.500  0.193  1.0
[/CIF]
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The material structure described by Mg(TiS3)2 crystallizes in the monoclinic Pm space group. Mg(1) is bonded in a 6-coordinate geometry to one S(1), one S(6), two equivalent S(2), and two equivalent S(5) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 8-coordinate geometry to two equivalent S(2), two equivalent S(3), two equivalent S(4), and two equivalent S(5) atoms. In the second Ti site, Ti(2) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(3), two equivalent S(4), and two equivalent S(6) atoms. There are six inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to one Mg(1) and two equivalent Ti(2) atoms. In the second S site, S(2) is bonded in a distorted square co-planar geometry to two equivalent Mg(1) and two equivalent Ti(1) atoms. In the third S site, S(3) is bonded to two equivalent Ti(1) and two equivalent Ti(2) atoms to form a mixture of distorted corner and edge-sharing STi4 tetrahedra. In the fourth S site, S(4) is bonded to two equivalent Ti(1) and two equivalent Ti(2) atoms to form a mixture of distorted corner and edge-sharing STi4 trigonal pyramids. In the fifth S site, S(5) is bonded in a distorted square co-planar geometry to two equivalent Mg(1) and two equivalent Ti(1) atoms. In the sixth S site, S(6) is bonded in a 3-coordinate geometry to one Mg(1) and two equivalent Ti(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg(TiS3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.442
_cell_length_b   5.035
_cell_length_c   9.194
_cell_angle_alpha   89.971
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   159.358
_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  0.250  0.242  0.958  1.0
  Ti  Ti1  1  0.250  0.734  0.644  1.0
  Ti  Ti2  1  0.750  0.251  0.341  1.0
  S  S3  1  0.250  1.000  0.195  1.0
  S  S4  1  0.750  0.975  0.807  1.0
  S  S5  1  0.750  0.740  0.456  1.0
  S  S6  1  0.250  0.241  0.536  1.0
  S  S7  1  0.750  0.493  0.807  1.0
  S  S8  1  0.250  0.500  0.193  1.0
[/CIF]
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