The crystal structure described by Tm2S3 crystallizes in the hexagonal P6_3cm space group. There are four inequivalent Tm sites. In the first Tm site, Tm(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form a mixture of corner, edge, and face-sharing TmS6 octahedra. The corner-sharing octahedral tilt angles are 57°. In the second Tm site, Tm(2) is bonded to three equivalent S(2) and three equivalent S(3) atoms to form a mixture of corner and face-sharing TmS6 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. In the third Tm site, Tm(3) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form a mixture of corner, edge, and face-sharing TmS6 octahedra. The corner-sharing octahedral tilt angles range from 37-48°. In the fourth Tm site, Tm(4) is bonded to three equivalent S(1) and three equivalent S(3) atoms to form a mixture of corner, edge, and face-sharing TmS6 octahedra. The corner-sharing octahedral tilt angles range from 37-57°. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Tm(1), two equivalent Tm(3), and two equivalent Tm(4) atoms to form distorted STm5 trigonal bipyramids that share corners with two equivalent S(1)Tm5 trigonal bipyramids, corners with three equivalent S(2)Tm4 trigonal pyramids, edges with four equivalent S(1)Tm5 trigonal bipyramids, and edges with three equivalent S(2)Tm4 trigonal pyramids. In the second S site, S(2) is bonded to one Tm(1), one Tm(2), and two equivalent Tm(3) atoms to form STm4 trigonal pyramids that share corners with three equivalent S(1)Tm5 trigonal bipyramids, corners with four equivalent S(2)Tm4 trigonal pyramids, edges with three equivalent S(1)Tm5 trigonal bipyramids, and edges with two equivalent S(2)Tm4 trigonal pyramids. In the third S site, S(3) is bonded in a trigonal planar geometry to one Tm(2) and two equivalent Tm(4) atoms. is represented by the CIF file [CIF]
data_Tm2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.810
_cell_length_b   6.810
_cell_length_c   18.556
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   745.278
_cell_formula_units_Z   6
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
  Tm  Tm0  1  0.000  0.000  0.455  1.0
  Tm  Tm1  1  0.000  0.000  0.955  1.0
  Tm  Tm2  1  0.000  0.000  0.157  1.0
  Tm  Tm3  1  0.000  0.000  0.657  1.0
  Tm  Tm4  1  0.667  0.333  0.491  1.0
  Tm  Tm5  1  0.333  0.667  0.491  1.0
  Tm  Tm6  1  0.333  0.667  0.991  1.0
  Tm  Tm7  1  0.667  0.333  0.991  1.0
  Tm  Tm8  1  0.667  0.333  0.292  1.0
  Tm  Tm9  1  0.333  0.667  0.292  1.0
  Tm  Tm10  1  0.333  0.667  0.792  1.0
  Tm  Tm11  1  0.667  0.333  0.792  1.0
  S  S12  1  0.631  0.000  0.395  1.0
  S  S13  1  0.369  0.369  0.395  1.0
  S  S14  1  0.000  0.631  0.395  1.0
  S  S15  1  0.369  0.000  0.895  1.0
  S  S16  1  0.631  0.631  0.895  1.0
  S  S17  1  0.000  0.369  0.895  1.0
  S  S18  1  0.700  0.000  0.052  1.0
  S  S19  1  0.300  0.300  0.052  1.0
  S  S20  1  0.000  0.700  0.052  1.0
  S  S21  1  0.300  0.000  0.552  1.0
  S  S22  1  0.700  0.700  0.552  1.0
  S  S23  1  0.000  0.300  0.552  1.0
  S  S24  1  0.339  0.000  0.224  1.0
  S  S25  1  0.661  0.661  0.224  1.0
  S  S26  1  0.000  0.339  0.224  1.0
  S  S27  1  0.661  0.000  0.724  1.0
  S  S28  1  0.339  0.339  0.724  1.0
  S  S29  1  0.000  0.661  0.724  1.0
[/CIF]
.
The crystal structure described by Tm2S3 crystallizes in the hexagonal P6_3cm space group. There are four inequivalent Tm sites. In the first Tm site, Tm(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form a mixture of corner, edge, and face-sharing TmS6 octahedra. The corner-sharing octahedral tilt angles are 57°. In the second Tm site, Tm(2) is bonded to three equivalent S(2) and three equivalent S(3) atoms to form a mixture of corner and face-sharing TmS6 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. In the third Tm site, Tm(3) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form a mixture of corner, edge, and face-sharing TmS6 octahedra. The corner-sharing octahedral tilt angles range from 37-48°. In the fourth Tm site, Tm(4) is bonded to three equivalent S(1) and three equivalent S(3) atoms to form a mixture of corner, edge, and face-sharing TmS6 octahedra. The corner-sharing octahedral tilt angles range from 37-57°. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Tm(1), two equivalent Tm(3), and two equivalent Tm(4) atoms to form distorted STm5 trigonal bipyramids that share corners with two equivalent S(1)Tm5 trigonal bipyramids, corners with three equivalent S(2)Tm4 trigonal pyramids, edges with four equivalent S(1)Tm5 trigonal bipyramids, and edges with three equivalent S(2)Tm4 trigonal pyramids. In the second S site, S(2) is bonded to one Tm(1), one Tm(2), and two equivalent Tm(3) atoms to form STm4 trigonal pyramids that share corners with three equivalent S(1)Tm5 trigonal bipyramids, corners with four equivalent S(2)Tm4 trigonal pyramids, edges with three equivalent S(1)Tm5 trigonal bipyramids, and edges with two equivalent S(2)Tm4 trigonal pyramids. In the third S site, S(3) is bonded in a trigonal planar geometry to one Tm(2) and two equivalent Tm(4) atoms. is represented by the CIF file [CIF]
data_Tm2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.810
_cell_length_b   6.810
_cell_length_c   18.556
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   745.278
_cell_formula_units_Z   6
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
  Tm  Tm0  1  0.000  0.000  0.455  1.0
  Tm  Tm1  1  0.000  0.000  0.955  1.0
  Tm  Tm2  1  0.000  0.000  0.157  1.0
  Tm  Tm3  1  0.000  0.000  0.657  1.0
  Tm  Tm4  1  0.667  0.333  0.491  1.0
  Tm  Tm5  1  0.333  0.667  0.491  1.0
  Tm  Tm6  1  0.333  0.667  0.991  1.0
  Tm  Tm7  1  0.667  0.333  0.991  1.0
  Tm  Tm8  1  0.667  0.333  0.292  1.0
  Tm  Tm9  1  0.333  0.667  0.292  1.0
  Tm  Tm10  1  0.333  0.667  0.792  1.0
  Tm  Tm11  1  0.667  0.333  0.792  1.0
  S  S12  1  0.631  0.000  0.395  1.0
  S  S13  1  0.369  0.369  0.395  1.0
  S  S14  1  0.000  0.631  0.395  1.0
  S  S15  1  0.369  0.000  0.895  1.0
  S  S16  1  0.631  0.631  0.895  1.0
  S  S17  1  0.000  0.369  0.895  1.0
  S  S18  1  0.700  0.000  0.052  1.0
  S  S19  1  0.300  0.300  0.052  1.0
  S  S20  1  0.000  0.700  0.052  1.0
  S  S21  1  0.300  0.000  0.552  1.0
  S  S22  1  0.700  0.700  0.552  1.0
  S  S23  1  0.000  0.300  0.552  1.0
  S  S24  1  0.339  0.000  0.224  1.0
  S  S25  1  0.661  0.661  0.224  1.0
  S  S26  1  0.000  0.339  0.224  1.0
  S  S27  1  0.661  0.000  0.724  1.0
  S  S28  1  0.339  0.339  0.724  1.0
  S  S29  1  0.000  0.661  0.724  1.0
[/CIF]
.