The compound described by TaCr3(CuS4)2 crystallizes in the monoclinic P2/m space group. Ta(1) is bonded to two equivalent S(2) and four equivalent S(3) atoms to form TaS6 octahedra that share corners with four equivalent Cu(1)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, edges with four equivalent Cr(1)S6 octahedra, and faces with two equivalent Cu(2)S6 octahedra. The corner-sharing octahedral tilt angles are 50°. 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 corners with four equivalent Cu(1)S6 octahedra, corners with four equivalent Cu(2)S6 octahedra, 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. The corner-sharing octahedral tilt angles range from 44-48°. In the second Cr site, Cr(2) is bonded to two equivalent S(1) and four equivalent S(3) atoms to form CrS6 octahedra that share corners with four equivalent Cu(2)S6 octahedra, edges with two equivalent Ta(1)S6 octahedra, edges with four equivalent Cr(1)S6 octahedra, and faces with two equivalent Cu(1)S6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(1) and four equivalent S(3) atoms to form CuS6 octahedra that share corners with four equivalent Ta(1)S6 octahedra, corners with eight equivalent Cr(1)S6 octahedra, edges with two equivalent Cu(2)S6 octahedra, and faces with two equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 44-50°. In the second Cu site, Cu(2) is bonded to two equivalent S(2) and four equivalent S(3) atoms to form CuS6 octahedra that share corners with four equivalent Cr(2)S6 octahedra, corners with eight equivalent Cr(1)S6 octahedra, edges with two equivalent Cu(1)S6 octahedra, and faces with two equivalent Ta(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. There are three inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Cr(2), two equivalent Cr(1), and one Cu(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Ta(1), two equivalent Cr(1), and one Cu(2) atom. In the third S site, S(3) is bonded to one Ta(1), one Cr(1), one Cr(2), one Cu(1), and one Cu(2) atom to form a mixture of distorted corner and edge-sharing STaCr2Cu2 square pyramids. is represented by the CIF card [CIF]
data_TaCr3(CuS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.988
_cell_length_b   5.948
_cell_length_c   5.867
_cell_angle_alpha   93.301
_cell_angle_beta   89.999
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   243.424
_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  0.500  0.000  0.500  1.0
  Cr  Cr1  1  0.249  0.500  0.500  1.0
  Cr  Cr2  1  0.751  0.500  0.500  1.0
  Cr  Cr3  1  0.000  0.000  0.500  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.500  0.000  0.000  1.0
  S  S6  1  0.000  0.322  0.280  1.0
  S  S7  1  0.500  0.328  0.263  1.0
  S  S8  1  0.246  0.820  0.257  1.0
  S  S9  1  0.754  0.820  0.257  1.0
  S  S10  1  0.246  0.180  0.743  1.0
  S  S11  1  0.754  0.180  0.743  1.0
  S  S12  1  0.500  0.672  0.737  1.0
  S  S13  1  1.000  0.678  0.720  1.0
[/CIF]
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The compound described by TaCr3(CuS4)2 crystallizes in the monoclinic P2/m space group. Ta(1) is bonded to two equivalent S(2) and four equivalent S(3) atoms to form TaS6 octahedra that share corners with four equivalent Cu(1)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, edges with four equivalent Cr(1)S6 octahedra, and faces with two equivalent Cu(2)S6 octahedra. The corner-sharing octahedral tilt angles are 50°. 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 corners with four equivalent Cu(1)S6 octahedra, corners with four equivalent Cu(2)S6 octahedra, 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. The corner-sharing octahedral tilt angles range from 44-48°. In the second Cr site, Cr(2) is bonded to two equivalent S(1) and four equivalent S(3) atoms to form CrS6 octahedra that share corners with four equivalent Cu(2)S6 octahedra, edges with two equivalent Ta(1)S6 octahedra, edges with four equivalent Cr(1)S6 octahedra, and faces with two equivalent Cu(1)S6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(1) and four equivalent S(3) atoms to form CuS6 octahedra that share corners with four equivalent Ta(1)S6 octahedra, corners with eight equivalent Cr(1)S6 octahedra, edges with two equivalent Cu(2)S6 octahedra, and faces with two equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 44-50°. In the second Cu site, Cu(2) is bonded to two equivalent S(2) and four equivalent S(3) atoms to form CuS6 octahedra that share corners with four equivalent Cr(2)S6 octahedra, corners with eight equivalent Cr(1)S6 octahedra, edges with two equivalent Cu(1)S6 octahedra, and faces with two equivalent Ta(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. There are three inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Cr(2), two equivalent Cr(1), and one Cu(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Ta(1), two equivalent Cr(1), and one Cu(2) atom. In the third S site, S(3) is bonded to one Ta(1), one Cr(1), one Cr(2), one Cu(1), and one Cu(2) atom to form a mixture of distorted corner and edge-sharing STaCr2Cu2 square pyramids. is represented by the CIF card [CIF]
data_TaCr3(CuS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.988
_cell_length_b   5.948
_cell_length_c   5.867
_cell_angle_alpha   93.301
_cell_angle_beta   89.999
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   243.424
_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  0.500  0.000  0.500  1.0
  Cr  Cr1  1  0.249  0.500  0.500  1.0
  Cr  Cr2  1  0.751  0.500  0.500  1.0
  Cr  Cr3  1  0.000  0.000  0.500  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.500  0.000  0.000  1.0
  S  S6  1  0.000  0.322  0.280  1.0
  S  S7  1  0.500  0.328  0.263  1.0
  S  S8  1  0.246  0.820  0.257  1.0
  S  S9  1  0.754  0.820  0.257  1.0
  S  S10  1  0.246  0.180  0.743  1.0
  S  S11  1  0.754  0.180  0.743  1.0
  S  S12  1  0.500  0.672  0.737  1.0
  S  S13  1  1.000  0.678  0.720  1.0
[/CIF]
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