The crystal structure described by TaCr3(CuS4)2 is Spinel-derived structured and crystallizes in the orthorhombic P222_1 space group. Ta(1) is bonded to two equivalent S(4) and four equivalent S(2) atoms to form TaS6 octahedra that share corners with two equivalent Cu(2)S4 tetrahedra, corners with four equivalent Cu(1)S4 tetrahedra, edges with two equivalent Ta(1)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 one S(1), one S(2), two equivalent S(3), and two equivalent S(4) atoms to form CrS6 octahedra that share corners with three equivalent Cu(1)S4 tetrahedra, corners with three equivalent Cu(2)S4 tetrahedra, 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 corners with two equivalent Cu(1)S4 tetrahedra, corners with four equivalent Cu(2)S4 tetrahedra, edges with two equivalent Cr(2)S6 octahedra, and edges with four equivalent Cr(1)S6 octahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(2) and two equivalent S(3) atoms to form CuS4 tetrahedra that share corners with two equivalent Cr(2)S6 octahedra, corners with four equivalent Ta(1)S6 octahedra, and corners with six equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 52-61°. In the second Cu site, Cu(2) is bonded to two equivalent S(1) and two equivalent S(4) atoms to form CuS4 tetrahedra that share corners with two equivalent Ta(1)S6 octahedra, corners with four equivalent Cr(2)S6 octahedra, and corners with six equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 54-60°. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Cr(1), two equivalent Cr(2), and one Cu(2) atom to form a mixture of distorted corner and edge-sharing SCr3Cu trigonal pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to two equivalent Ta(1), one Cr(1), and one Cu(1) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Cr(2), two equivalent Cr(1), and one Cu(1) atom. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Ta(1), two equivalent Cr(1), and one Cu(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TaCr3(CuS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.960
_cell_length_b   7.112
_cell_length_c   9.973
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   493.695
_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
  Ta  Ta0  1  0.000  0.486  0.500  1.0
  Ta  Ta1  1  0.500  0.514  0.500  1.0
  Cr  Cr2  1  0.253  0.750  0.250  1.0
  Cr  Cr3  1  0.747  0.750  0.750  1.0
  Cr  Cr4  1  0.247  0.250  0.250  1.0
  Cr  Cr5  1  0.753  0.250  0.750  1.0
  Cr  Cr6  1  0.000  0.998  0.000  1.0
  Cr  Cr7  1  0.500  0.002  0.000  1.0
  Cu  Cu8  1  0.750  0.000  0.361  1.0
  Cu  Cu9  1  0.750  0.500  0.111  1.0
  Cu  Cu10  1  0.250  0.000  0.639  1.0
  Cu  Cu11  1  0.250  0.500  0.889  1.0
  S  S12  1  0.748  0.768  0.988  1.0
  S  S13  1  0.246  0.748  0.496  1.0
  S  S14  1  0.746  0.252  0.504  1.0
  S  S15  1  0.248  0.232  0.012  1.0
  S  S16  1  0.021  0.997  0.239  1.0
  S  S17  1  0.989  0.503  0.746  1.0
  S  S18  1  0.521  0.003  0.761  1.0
  S  S19  1  0.489  0.497  0.254  1.0
  S  S20  1  0.254  0.252  0.496  1.0
  S  S21  1  0.752  0.232  0.988  1.0
  S  S22  1  0.252  0.768  0.012  1.0
  S  S23  1  0.754  0.748  0.504  1.0
  S  S24  1  0.511  0.497  0.746  1.0
  S  S25  1  0.479  0.003  0.239  1.0
  S  S26  1  0.011  0.503  0.254  1.0
  S  S27  1  0.979  0.997  0.761  1.0
[/CIF]
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The crystal structure described by TaCr3(CuS4)2 is Spinel-derived structured and crystallizes in the orthorhombic P222_1 space group. Ta(1) is bonded to two equivalent S(4) and four equivalent S(2) atoms to form TaS6 octahedra that share corners with two equivalent Cu(2)S4 tetrahedra, corners with four equivalent Cu(1)S4 tetrahedra, edges with two equivalent Ta(1)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 one S(1), one S(2), two equivalent S(3), and two equivalent S(4) atoms to form CrS6 octahedra that share corners with three equivalent Cu(1)S4 tetrahedra, corners with three equivalent Cu(2)S4 tetrahedra, 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 corners with two equivalent Cu(1)S4 tetrahedra, corners with four equivalent Cu(2)S4 tetrahedra, edges with two equivalent Cr(2)S6 octahedra, and edges with four equivalent Cr(1)S6 octahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(2) and two equivalent S(3) atoms to form CuS4 tetrahedra that share corners with two equivalent Cr(2)S6 octahedra, corners with four equivalent Ta(1)S6 octahedra, and corners with six equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 52-61°. In the second Cu site, Cu(2) is bonded to two equivalent S(1) and two equivalent S(4) atoms to form CuS4 tetrahedra that share corners with two equivalent Ta(1)S6 octahedra, corners with four equivalent Cr(2)S6 octahedra, and corners with six equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 54-60°. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Cr(1), two equivalent Cr(2), and one Cu(2) atom to form a mixture of distorted corner and edge-sharing SCr3Cu trigonal pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to two equivalent Ta(1), one Cr(1), and one Cu(1) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Cr(2), two equivalent Cr(1), and one Cu(1) atom. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Ta(1), two equivalent Cr(1), and one Cu(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TaCr3(CuS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.960
_cell_length_b   7.112
_cell_length_c   9.973
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   493.695
_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
  Ta  Ta0  1  0.000  0.486  0.500  1.0
  Ta  Ta1  1  0.500  0.514  0.500  1.0
  Cr  Cr2  1  0.253  0.750  0.250  1.0
  Cr  Cr3  1  0.747  0.750  0.750  1.0
  Cr  Cr4  1  0.247  0.250  0.250  1.0
  Cr  Cr5  1  0.753  0.250  0.750  1.0
  Cr  Cr6  1  0.000  0.998  0.000  1.0
  Cr  Cr7  1  0.500  0.002  0.000  1.0
  Cu  Cu8  1  0.750  0.000  0.361  1.0
  Cu  Cu9  1  0.750  0.500  0.111  1.0
  Cu  Cu10  1  0.250  0.000  0.639  1.0
  Cu  Cu11  1  0.250  0.500  0.889  1.0
  S  S12  1  0.748  0.768  0.988  1.0
  S  S13  1  0.246  0.748  0.496  1.0
  S  S14  1  0.746  0.252  0.504  1.0
  S  S15  1  0.248  0.232  0.012  1.0
  S  S16  1  0.021  0.997  0.239  1.0
  S  S17  1  0.989  0.503  0.746  1.0
  S  S18  1  0.521  0.003  0.761  1.0
  S  S19  1  0.489  0.497  0.254  1.0
  S  S20  1  0.254  0.252  0.496  1.0
  S  S21  1  0.752  0.232  0.988  1.0
  S  S22  1  0.252  0.768  0.012  1.0
  S  S23  1  0.754  0.748  0.504  1.0
  S  S24  1  0.511  0.497  0.746  1.0
  S  S25  1  0.479  0.003  0.239  1.0
  S  S26  1  0.011  0.503  0.254  1.0
  S  S27  1  0.979  0.997  0.761  1.0
[/CIF]
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