The material described by BaTm2S4 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. There are two inequivalent Tm sites. In the first Tm site, Tm(1) is bonded to one S(3), two equivalent S(1), and three equivalent S(4) atoms to form a mixture of corner and edge-sharing TmS6 octahedra. The corner-sharing octahedral tilt angles range from 48-58°. In the second Tm site, Tm(2) is bonded to one S(1), two equivalent S(3), and three equivalent S(2) atoms to form a mixture of corner and edge-sharing TmS6 octahedra. The corner-sharing octahedral tilt angles range from 48-58°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Tm(2), and two equivalent Tm(1) atoms. In the second S site, S(2) is bonded to two equivalent Ba(1) and three equivalent Tm(2) atoms to form a mixture of corner and edge-sharing SBa2Tm3 square pyramids. In the third S site, S(3) is bonded to two equivalent Ba(1), one Tm(1), and two equivalent Tm(2) atoms to form a mixture of distorted corner and edge-sharing SBa2Tm3 trigonal bipyramids. In the fourth S site, S(4) is bonded to two equivalent Ba(1) and three equivalent Tm(1) atoms to form a mixture of distorted corner and edge-sharing SBa2Tm3 trigonal bipyramids. is represented by the CIF card [CIF]
data_Ba(TmS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.991
_cell_length_b   12.224
_cell_length_c   14.374
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   701.223
_cell_formula_units_Z   4
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  0.250  0.758  0.338  1.0
  Ba  Ba1  1  0.250  0.258  0.162  1.0
  Ba  Ba2  1  0.750  0.242  0.662  1.0
  Ba  Ba3  1  0.750  0.742  0.838  1.0
  Tm  Tm4  1  0.250  0.434  0.391  1.0
  Tm  Tm5  1  0.250  0.934  0.109  1.0
  Tm  Tm6  1  0.750  0.566  0.609  1.0
  Tm  Tm7  1  0.750  0.066  0.891  1.0
  Tm  Tm8  1  0.250  0.421  0.899  1.0
  Tm  Tm9  1  0.250  0.921  0.601  1.0
  Tm  Tm10  1  0.750  0.579  0.101  1.0
  Tm  Tm11  1  0.750  0.079  0.399  1.0
  S  S12  1  0.250  0.207  0.841  1.0
  S  S13  1  0.250  0.707  0.659  1.0
  S  S14  1  0.750  0.793  0.159  1.0
  S  S15  1  0.750  0.293  0.341  1.0
  S  S16  1  0.250  0.122  0.523  1.0
  S  S17  1  0.250  0.622  0.977  1.0
  S  S18  1  0.750  0.878  0.477  1.0
  S  S19  1  0.750  0.378  0.023  1.0
  S  S20  1  0.250  0.023  0.283  1.0
  S  S21  1  0.250  0.523  0.217  1.0
  S  S22  1  0.750  0.977  0.717  1.0
  S  S23  1  0.750  0.477  0.783  1.0
  S  S24  1  0.250  0.420  0.576  1.0
  S  S25  1  0.250  0.920  0.924  1.0
  S  S26  1  0.750  0.580  0.424  1.0
  S  S27  1  0.750  0.080  0.076  1.0
[/CIF]
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The material described by BaTm2S4 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. There are two inequivalent Tm sites. In the first Tm site, Tm(1) is bonded to one S(3), two equivalent S(1), and three equivalent S(4) atoms to form a mixture of corner and edge-sharing TmS6 octahedra. The corner-sharing octahedral tilt angles range from 48-58°. In the second Tm site, Tm(2) is bonded to one S(1), two equivalent S(3), and three equivalent S(2) atoms to form a mixture of corner and edge-sharing TmS6 octahedra. The corner-sharing octahedral tilt angles range from 48-58°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Tm(2), and two equivalent Tm(1) atoms. In the second S site, S(2) is bonded to two equivalent Ba(1) and three equivalent Tm(2) atoms to form a mixture of corner and edge-sharing SBa2Tm3 square pyramids. In the third S site, S(3) is bonded to two equivalent Ba(1), one Tm(1), and two equivalent Tm(2) atoms to form a mixture of distorted corner and edge-sharing SBa2Tm3 trigonal bipyramids. In the fourth S site, S(4) is bonded to two equivalent Ba(1) and three equivalent Tm(1) atoms to form a mixture of distorted corner and edge-sharing SBa2Tm3 trigonal bipyramids. is represented by the CIF card [CIF]
data_Ba(TmS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.991
_cell_length_b   12.224
_cell_length_c   14.374
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   701.223
_cell_formula_units_Z   4
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  0.250  0.758  0.338  1.0
  Ba  Ba1  1  0.250  0.258  0.162  1.0
  Ba  Ba2  1  0.750  0.242  0.662  1.0
  Ba  Ba3  1  0.750  0.742  0.838  1.0
  Tm  Tm4  1  0.250  0.434  0.391  1.0
  Tm  Tm5  1  0.250  0.934  0.109  1.0
  Tm  Tm6  1  0.750  0.566  0.609  1.0
  Tm  Tm7  1  0.750  0.066  0.891  1.0
  Tm  Tm8  1  0.250  0.421  0.899  1.0
  Tm  Tm9  1  0.250  0.921  0.601  1.0
  Tm  Tm10  1  0.750  0.579  0.101  1.0
  Tm  Tm11  1  0.750  0.079  0.399  1.0
  S  S12  1  0.250  0.207  0.841  1.0
  S  S13  1  0.250  0.707  0.659  1.0
  S  S14  1  0.750  0.793  0.159  1.0
  S  S15  1  0.750  0.293  0.341  1.0
  S  S16  1  0.250  0.122  0.523  1.0
  S  S17  1  0.250  0.622  0.977  1.0
  S  S18  1  0.750  0.878  0.477  1.0
  S  S19  1  0.750  0.378  0.023  1.0
  S  S20  1  0.250  0.023  0.283  1.0
  S  S21  1  0.250  0.523  0.217  1.0
  S  S22  1  0.750  0.977  0.717  1.0
  S  S23  1  0.750  0.477  0.783  1.0
  S  S24  1  0.250  0.420  0.576  1.0
  S  S25  1  0.250  0.920  0.924  1.0
  S  S26  1  0.750  0.580  0.424  1.0
  S  S27  1  0.750  0.080  0.076  1.0
[/CIF]
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