The compound described by NbCr3(CuS4)2 is Spinel-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. Nb(1) is bonded to one S(4), one S(5), two equivalent S(1), and two equivalent S(2) atoms to form distorted NbS6 octahedra that share corners with four equivalent Cr(1)S6 octahedra, corners with four equivalent Cr(2)S6 octahedra, corners with two equivalent Cu(1)S4 tetrahedra, corners with two equivalent Cu(2)S4 tetrahedra, edges with two equivalent Cr(1)S6 octahedra, and  an edgeedge with one Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-50°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom to form CrS6 octahedra that share corners with two equivalent Nb(1)S6 octahedra, corners with two equivalent Cr(2)S6 octahedra,  a cornercorner with one Cu(1)S4 tetrahedra,  a cornercorner with one Cu(2)S4 tetrahedra,  an edgeedge with one Nb(1)S6 octahedra,  an edgeedge with one Cr(2)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra,  an edgeedge with one Cu(1)S4 tetrahedra, and  an edgeedge with one Cu(2)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-50°. In the second Cr site, Cr(2) is bonded to one S(3), one S(6), two equivalent S(1), and two equivalent S(2) atoms to form CrS6 octahedra that share corners with four equivalent Nb(1)S6 octahedra, corners with four equivalent Cr(1)S6 octahedra, corners with two equivalent Cu(1)S4 tetrahedra, corners with two equivalent Cu(2)S4 tetrahedra, edges with two equivalent Cr(1)S6 octahedra, and  an edgeedge with one Cu(2)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-50°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one S(4), one S(5), and two equivalent S(1) atoms to form distorted CuS4 tetrahedra that share corners with two equivalent Nb(1)S6 octahedra, corners with two equivalent Cr(1)S6 octahedra, corners with two equivalent Cr(2)S6 octahedra,  an edgeedge with one Nb(1)S6 octahedra, and edges with two equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-64°. In the second Cu site, Cu(2) is bonded to one S(3), one S(6), and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with two equivalent Nb(1)S6 octahedra, corners with two equivalent Cr(1)S6 octahedra, corners with two equivalent Cr(2)S6 octahedra,  an edgeedge with one Cr(2)S6 octahedra, and edges with two equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 59-67°. There are six inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Nb(1), one Cr(1), one Cr(2), and one Cu(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Nb(1), one Cr(1), one Cr(2), and one Cu(2) 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(2) atom. In the fourth S site, S(4) is bonded in a distorted rectangular see-saw-like geometry to one Nb(1), two equivalent Cr(1), and one Cu(1) atom. In the fifth S site, S(5) is bonded in a rectangular see-saw-like geometry to one Nb(1), two equivalent Cr(1), and one Cu(1) atom. In the sixth S site, S(6) is bonded in a distorted tetrahedral geometry to one Cr(2), two equivalent Cr(1), and one Cu(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NbCr3(CuS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.722
_cell_length_b   7.082
_cell_length_c   12.083
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   489.630
_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
  Nb  Nb0  1  0.773  0.500  0.756  1.0
  Nb  Nb1  1  0.227  0.500  0.256  1.0
  Cr  Cr2  1  0.255  0.753  0.000  1.0
  Cr  Cr3  1  0.745  0.753  0.500  1.0
  Cr  Cr4  1  0.745  0.247  0.500  1.0
  Cr  Cr5  1  0.255  0.247  0.000  1.0
  Cr  Cr6  1  0.732  0.000  0.243  1.0
  Cr  Cr7  1  0.268  0.000  0.743  1.0
  Cu  Cu8  1  0.854  0.500  0.101  1.0
  Cu  Cu9  1  0.663  0.000  0.910  1.0
  Cu  Cu10  1  0.337  0.000  0.410  1.0
  Cu  Cu11  1  0.146  0.500  0.601  1.0
  S  S12  1  0.012  0.764  0.168  1.0
  S  S13  1  0.483  0.746  0.831  1.0
  S  S14  1  0.517  0.746  0.331  1.0
  S  S15  1  0.988  0.764  0.668  1.0
  S  S16  1  0.988  0.236  0.668  1.0
  S  S17  1  0.517  0.254  0.331  1.0
  S  S18  1  0.483  0.254  0.831  1.0
  S  S19  1  0.012  0.236  0.168  1.0
  S  S20  1  0.491  0.000  0.079  1.0
  S  S21  1  0.013  0.500  0.919  1.0
  S  S22  1  0.987  0.500  0.419  1.0
  S  S23  1  0.509  0.000  0.579  1.0
  S  S24  1  0.467  0.500  0.082  1.0
  S  S25  1  0.050  0.000  0.911  1.0
  S  S26  1  0.950  0.000  0.411  1.0
  S  S27  1  0.533  0.500  0.582  1.0
[/CIF]
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The compound described by NbCr3(CuS4)2 is Spinel-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. Nb(1) is bonded to one S(4), one S(5), two equivalent S(1), and two equivalent S(2) atoms to form distorted NbS6 octahedra that share corners with four equivalent Cr(1)S6 octahedra, corners with four equivalent Cr(2)S6 octahedra, corners with two equivalent Cu(1)S4 tetrahedra, corners with two equivalent Cu(2)S4 tetrahedra, edges with two equivalent Cr(1)S6 octahedra, and  an edgeedge with one Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-50°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom to form CrS6 octahedra that share corners with two equivalent Nb(1)S6 octahedra, corners with two equivalent Cr(2)S6 octahedra,  a cornercorner with one Cu(1)S4 tetrahedra,  a cornercorner with one Cu(2)S4 tetrahedra,  an edgeedge with one Nb(1)S6 octahedra,  an edgeedge with one Cr(2)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra,  an edgeedge with one Cu(1)S4 tetrahedra, and  an edgeedge with one Cu(2)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-50°. In the second Cr site, Cr(2) is bonded to one S(3), one S(6), two equivalent S(1), and two equivalent S(2) atoms to form CrS6 octahedra that share corners with four equivalent Nb(1)S6 octahedra, corners with four equivalent Cr(1)S6 octahedra, corners with two equivalent Cu(1)S4 tetrahedra, corners with two equivalent Cu(2)S4 tetrahedra, edges with two equivalent Cr(1)S6 octahedra, and  an edgeedge with one Cu(2)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-50°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one S(4), one S(5), and two equivalent S(1) atoms to form distorted CuS4 tetrahedra that share corners with two equivalent Nb(1)S6 octahedra, corners with two equivalent Cr(1)S6 octahedra, corners with two equivalent Cr(2)S6 octahedra,  an edgeedge with one Nb(1)S6 octahedra, and edges with two equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-64°. In the second Cu site, Cu(2) is bonded to one S(3), one S(6), and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with two equivalent Nb(1)S6 octahedra, corners with two equivalent Cr(1)S6 octahedra, corners with two equivalent Cr(2)S6 octahedra,  an edgeedge with one Cr(2)S6 octahedra, and edges with two equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 59-67°. There are six inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Nb(1), one Cr(1), one Cr(2), and one Cu(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Nb(1), one Cr(1), one Cr(2), and one Cu(2) 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(2) atom. In the fourth S site, S(4) is bonded in a distorted rectangular see-saw-like geometry to one Nb(1), two equivalent Cr(1), and one Cu(1) atom. In the fifth S site, S(5) is bonded in a rectangular see-saw-like geometry to one Nb(1), two equivalent Cr(1), and one Cu(1) atom. In the sixth S site, S(6) is bonded in a distorted tetrahedral geometry to one Cr(2), two equivalent Cr(1), and one Cu(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NbCr3(CuS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.722
_cell_length_b   7.082
_cell_length_c   12.083
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   489.630
_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
  Nb  Nb0  1  0.773  0.500  0.756  1.0
  Nb  Nb1  1  0.227  0.500  0.256  1.0
  Cr  Cr2  1  0.255  0.753  0.000  1.0
  Cr  Cr3  1  0.745  0.753  0.500  1.0
  Cr  Cr4  1  0.745  0.247  0.500  1.0
  Cr  Cr5  1  0.255  0.247  0.000  1.0
  Cr  Cr6  1  0.732  0.000  0.243  1.0
  Cr  Cr7  1  0.268  0.000  0.743  1.0
  Cu  Cu8  1  0.854  0.500  0.101  1.0
  Cu  Cu9  1  0.663  0.000  0.910  1.0
  Cu  Cu10  1  0.337  0.000  0.410  1.0
  Cu  Cu11  1  0.146  0.500  0.601  1.0
  S  S12  1  0.012  0.764  0.168  1.0
  S  S13  1  0.483  0.746  0.831  1.0
  S  S14  1  0.517  0.746  0.331  1.0
  S  S15  1  0.988  0.764  0.668  1.0
  S  S16  1  0.988  0.236  0.668  1.0
  S  S17  1  0.517  0.254  0.331  1.0
  S  S18  1  0.483  0.254  0.831  1.0
  S  S19  1  0.012  0.236  0.168  1.0
  S  S20  1  0.491  0.000  0.079  1.0
  S  S21  1  0.013  0.500  0.919  1.0
  S  S22  1  0.987  0.500  0.419  1.0
  S  S23  1  0.509  0.000  0.579  1.0
  S  S24  1  0.467  0.500  0.082  1.0
  S  S25  1  0.050  0.000  0.911  1.0
  S  S26  1  0.950  0.000  0.411  1.0
  S  S27  1  0.533  0.500  0.582  1.0
[/CIF]
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