The compound described by TaCr3S8 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. Ta(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form TaS6 octahedra that share edges with two equivalent Cr(2)S6 octahedra and edges with four equivalent Cr(1)S6 octahedra. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form CrS6 octahedra that share edges with two equivalent Ta(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with two equivalent Cr(2)S6 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent S(3) and four equivalent S(1) atoms to form CrS6 octahedra that share edges with two equivalent Ta(1)S6 octahedra and edges with four equivalent Cr(1)S6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to one Ta(1), one Cr(1), and one Cr(2) atom. In the second S site, S(2) is bonded in a distorted T-shaped geometry to one Ta(1) and two equivalent Cr(1) atoms. In the third S site, S(3) is bonded in a distorted T-shaped geometry to one Cr(2) and two equivalent Cr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_TaCr3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.773
_cell_length_b   6.924
_cell_length_c   6.903
_cell_angle_alpha   60.050
_cell_angle_beta   59.351
_cell_angle_gamma   59.431
_symmetry_Int_Tables_number   1
_cell_volume   226.848
_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
  Ta  Ta0  1  1.000  0.500  0.500  1.0
  Cr  Cr1  1  0.500  0.500  0.500  1.0
  Cr  Cr2  1  0.500  0.500  0.000  1.0
  Cr  Cr3  1  0.500  1.000  0.500  1.0
  S  S4  1  0.741  0.753  0.753  1.0
  S  S5  1  0.260  0.247  0.747  1.0
  S  S6  1  0.259  0.747  0.247  1.0
  S  S7  1  0.733  0.256  0.256  1.0
  S  S8  1  0.741  0.253  0.753  1.0
  S  S9  1  0.267  0.745  0.744  1.0
  S  S10  1  0.259  0.247  0.246  1.0
  S  S11  1  0.740  0.753  0.253  1.0
[/CIF]
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The compound described by TaCr3S8 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. Ta(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form TaS6 octahedra that share edges with two equivalent Cr(2)S6 octahedra and edges with four equivalent Cr(1)S6 octahedra. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form CrS6 octahedra that share edges with two equivalent Ta(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with two equivalent Cr(2)S6 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent S(3) and four equivalent S(1) atoms to form CrS6 octahedra that share edges with two equivalent Ta(1)S6 octahedra and edges with four equivalent Cr(1)S6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to one Ta(1), one Cr(1), and one Cr(2) atom. In the second S site, S(2) is bonded in a distorted T-shaped geometry to one Ta(1) and two equivalent Cr(1) atoms. In the third S site, S(3) is bonded in a distorted T-shaped geometry to one Cr(2) and two equivalent Cr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_TaCr3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.773
_cell_length_b   6.924
_cell_length_c   6.903
_cell_angle_alpha   60.050
_cell_angle_beta   59.351
_cell_angle_gamma   59.431
_symmetry_Int_Tables_number   1
_cell_volume   226.848
_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
  Ta  Ta0  1  1.000  0.500  0.500  1.0
  Cr  Cr1  1  0.500  0.500  0.500  1.0
  Cr  Cr2  1  0.500  0.500  0.000  1.0
  Cr  Cr3  1  0.500  1.000  0.500  1.0
  S  S4  1  0.741  0.753  0.753  1.0
  S  S5  1  0.260  0.247  0.747  1.0
  S  S6  1  0.259  0.747  0.247  1.0
  S  S7  1  0.733  0.256  0.256  1.0
  S  S8  1  0.741  0.253  0.753  1.0
  S  S9  1  0.267  0.745  0.744  1.0
  S  S10  1  0.259  0.247  0.246  1.0
  S  S11  1  0.740  0.753  0.253  1.0
[/CIF]
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