The crystal structure described by TlCr3S5 crystallizes in the monoclinic C2/m space group. There are four inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form a mixture of corner and edge-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the second Cr site, Cr(2) is bonded to two equivalent S(3) and four equivalent S(5) atoms to form a mixture of corner and edge-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the third Cr site, Cr(3) is bonded to one S(1), two equivalent S(3), and three equivalent S(4) atoms to form a mixture of face, corner, and edge-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. In the fourth Cr site, Cr(4) is bonded to one S(1), one S(5), two equivalent S(2), and two equivalent S(3) atoms to form a mixture of face, corner, and edge-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 47°. Tl(1) is bonded in a 4-coordinate geometry to two equivalent S(4) and two equivalent S(5) atoms. There are five inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Cr(3), one Cr(4), and two equivalent Cr(1) atoms. In the second S site, S(2) is bonded in a distorted T-shaped geometry to one Cr(1) and two equivalent Cr(4) atoms. In the third S site, S(3) is bonded to one Cr(2), two equivalent Cr(3), and two equivalent Cr(4) atoms to form a mixture of distorted corner and edge-sharing SCr5 trigonal bipyramids. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to three equivalent Cr(3) and two equivalent Tl(1) atoms. In the fifth S site, S(5) is bonded in a 3-coordinate geometry to one Cr(4), two equivalent Cr(2), and two equivalent Tl(1) atoms. is represented by the CIF card [CIF]
data_TlCr3S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.914
_cell_length_b   9.914
_cell_length_c   12.093
_cell_angle_alpha   58.174
_cell_angle_beta   58.174
_cell_angle_gamma   20.353
_symmetry_Int_Tables_number   1
_cell_volume   349.099
_cell_formula_units_Z   2
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
  Tl  Tl0  1  0.262  0.262  0.822  1.0
  Tl  Tl1  1  0.738  0.738  0.178  1.0
  Cr  Cr2  1  0.500  0.500  0.000  1.0
  Cr  Cr3  1  0.500  0.500  0.500  1.0
  Cr  Cr4  1  0.164  0.164  0.611  1.0
  Cr  Cr5  1  0.836  0.836  0.389  1.0
  Cr  Cr6  1  0.982  0.982  0.773  1.0
  Cr  Cr7  1  0.018  0.018  0.227  1.0
  S  S8  1  0.075  0.075  0.848  1.0
  S  S9  1  0.925  0.925  0.152  1.0
  S  S10  1  0.408  0.408  0.920  1.0
  S  S11  1  0.592  0.592  0.080  1.0
  S  S12  1  0.576  0.576  0.608  1.0
  S  S13  1  0.424  0.424  0.392  1.0
  S  S14  1  0.744  0.744  0.618  1.0
  S  S15  1  0.256  0.256  0.382  1.0
  S  S16  1  0.919  0.919  0.652  1.0
  S  S17  1  0.081  0.081  0.348  1.0
[/CIF]
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The crystal structure described by TlCr3S5 crystallizes in the monoclinic C2/m space group. There are four inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form a mixture of corner and edge-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the second Cr site, Cr(2) is bonded to two equivalent S(3) and four equivalent S(5) atoms to form a mixture of corner and edge-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the third Cr site, Cr(3) is bonded to one S(1), two equivalent S(3), and three equivalent S(4) atoms to form a mixture of face, corner, and edge-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. In the fourth Cr site, Cr(4) is bonded to one S(1), one S(5), two equivalent S(2), and two equivalent S(3) atoms to form a mixture of face, corner, and edge-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 47°. Tl(1) is bonded in a 4-coordinate geometry to two equivalent S(4) and two equivalent S(5) atoms. There are five inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Cr(3), one Cr(4), and two equivalent Cr(1) atoms. In the second S site, S(2) is bonded in a distorted T-shaped geometry to one Cr(1) and two equivalent Cr(4) atoms. In the third S site, S(3) is bonded to one Cr(2), two equivalent Cr(3), and two equivalent Cr(4) atoms to form a mixture of distorted corner and edge-sharing SCr5 trigonal bipyramids. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to three equivalent Cr(3) and two equivalent Tl(1) atoms. In the fifth S site, S(5) is bonded in a 3-coordinate geometry to one Cr(4), two equivalent Cr(2), and two equivalent Tl(1) atoms. is represented by the CIF card [CIF]
data_TlCr3S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.914
_cell_length_b   9.914
_cell_length_c   12.093
_cell_angle_alpha   58.174
_cell_angle_beta   58.174
_cell_angle_gamma   20.353
_symmetry_Int_Tables_number   1
_cell_volume   349.099
_cell_formula_units_Z   2
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
  Tl  Tl0  1  0.262  0.262  0.822  1.0
  Tl  Tl1  1  0.738  0.738  0.178  1.0
  Cr  Cr2  1  0.500  0.500  0.000  1.0
  Cr  Cr3  1  0.500  0.500  0.500  1.0
  Cr  Cr4  1  0.164  0.164  0.611  1.0
  Cr  Cr5  1  0.836  0.836  0.389  1.0
  Cr  Cr6  1  0.982  0.982  0.773  1.0
  Cr  Cr7  1  0.018  0.018  0.227  1.0
  S  S8  1  0.075  0.075  0.848  1.0
  S  S9  1  0.925  0.925  0.152  1.0
  S  S10  1  0.408  0.408  0.920  1.0
  S  S11  1  0.592  0.592  0.080  1.0
  S  S12  1  0.576  0.576  0.608  1.0
  S  S13  1  0.424  0.424  0.392  1.0
  S  S14  1  0.744  0.744  0.618  1.0
  S  S15  1  0.256  0.256  0.382  1.0
  S  S16  1  0.919  0.919  0.652  1.0
  S  S17  1  0.081  0.081  0.348  1.0
[/CIF]
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