The material structure described by NbCr3(CuS4)2 is Spinel-derived structured and crystallizes in the orthorhombic P222_1 space group. Nb(1) is bonded to two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms to form NbS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra, edges with two equivalent Cr(1)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, and edges with two equivalent Cr(3)S6 octahedra. There are three 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(4) atoms to form CrS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra, edges with two equivalent Nb(1)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, and edges with two equivalent Cr(3)S6 octahedra. In the second Cr site, Cr(2) 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 six equivalent Cu(1)S4 tetrahedra, edges with two equivalent Nb(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with two equivalent Cr(3)S6 octahedra. In the third Cr site, Cr(3) is bonded to two equivalent S(1), two equivalent S(3), and two equivalent S(4) atoms to form CrS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra, edges with two equivalent Nb(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with two equivalent Cr(2)S6 octahedra. Cu(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form CuS4 tetrahedra that share corners with three equivalent Nb(1)S6 octahedra, corners with three equivalent Cr(1)S6 octahedra, corners with three equivalent Cr(2)S6 octahedra, and corners with three equivalent Cr(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 53-60°. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Cr(1), one Cr(2), one Cr(3), and one Cu(1) atom to form distorted corner-sharing SCr3Cu trigonal pyramids. 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(1) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Nb(1), one Cr(2), one Cr(3), and one Cu(1) atom. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Nb(1), one Cr(1), one Cr(3), and one Cu(1) 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   7.008
_cell_length_b   7.144
_cell_length_c   9.909
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   496.052
_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  0.500  0.733  0.250  1.0
  Nb  Nb1  1  0.500  0.267  0.750  1.0
  Cr  Cr2  1  0.000  0.752  0.250  1.0
  Cr  Cr3  1  0.740  0.500  0.500  1.0
  Cr  Cr4  1  0.260  0.500  0.000  1.0
  Cr  Cr5  1  0.743  0.000  0.500  1.0
  Cr  Cr6  1  0.000  0.248  0.750  1.0
  Cr  Cr7  1  0.257  0.000  0.000  1.0
  Cu  Cu8  1  0.769  0.757  0.878  1.0
  Cu  Cu9  1  0.231  0.243  0.378  1.0
  Cu  Cu10  1  0.769  0.243  0.122  1.0
  Cu  Cu11  1  0.231  0.757  0.622  1.0
  S  S12  1  0.969  0.750  0.490  1.0
  S  S13  1  0.759  0.505  0.255  1.0
  S  S14  1  0.507  0.752  0.499  1.0
  S  S15  1  0.241  0.495  0.755  1.0
  S  S16  1  0.507  0.248  0.501  1.0
  S  S17  1  0.753  0.015  0.744  1.0
  S  S18  1  0.969  0.250  0.510  1.0
  S  S19  1  0.759  0.495  0.745  1.0
  S  S20  1  0.493  0.248  0.999  1.0
  S  S21  1  0.247  0.015  0.756  1.0
  S  S22  1  0.031  0.250  0.990  1.0
  S  S23  1  0.753  0.985  0.256  1.0
  S  S24  1  0.031  0.750  0.010  1.0
  S  S25  1  0.241  0.505  0.245  1.0
  S  S26  1  0.493  0.752  0.001  1.0
  S  S27  1  0.247  0.985  0.244  1.0
[/CIF]
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The material structure described by NbCr3(CuS4)2 is Spinel-derived structured and crystallizes in the orthorhombic P222_1 space group. Nb(1) is bonded to two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms to form NbS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra, edges with two equivalent Cr(1)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, and edges with two equivalent Cr(3)S6 octahedra. There are three 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(4) atoms to form CrS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra, edges with two equivalent Nb(1)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, and edges with two equivalent Cr(3)S6 octahedra. In the second Cr site, Cr(2) 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 six equivalent Cu(1)S4 tetrahedra, edges with two equivalent Nb(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with two equivalent Cr(3)S6 octahedra. In the third Cr site, Cr(3) is bonded to two equivalent S(1), two equivalent S(3), and two equivalent S(4) atoms to form CrS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra, edges with two equivalent Nb(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with two equivalent Cr(2)S6 octahedra. Cu(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form CuS4 tetrahedra that share corners with three equivalent Nb(1)S6 octahedra, corners with three equivalent Cr(1)S6 octahedra, corners with three equivalent Cr(2)S6 octahedra, and corners with three equivalent Cr(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 53-60°. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Cr(1), one Cr(2), one Cr(3), and one Cu(1) atom to form distorted corner-sharing SCr3Cu trigonal pyramids. 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(1) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Nb(1), one Cr(2), one Cr(3), and one Cu(1) atom. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Nb(1), one Cr(1), one Cr(3), and one Cu(1) 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   7.008
_cell_length_b   7.144
_cell_length_c   9.909
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   496.052
_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  0.500  0.733  0.250  1.0
  Nb  Nb1  1  0.500  0.267  0.750  1.0
  Cr  Cr2  1  0.000  0.752  0.250  1.0
  Cr  Cr3  1  0.740  0.500  0.500  1.0
  Cr  Cr4  1  0.260  0.500  0.000  1.0
  Cr  Cr5  1  0.743  0.000  0.500  1.0
  Cr  Cr6  1  0.000  0.248  0.750  1.0
  Cr  Cr7  1  0.257  0.000  0.000  1.0
  Cu  Cu8  1  0.769  0.757  0.878  1.0
  Cu  Cu9  1  0.231  0.243  0.378  1.0
  Cu  Cu10  1  0.769  0.243  0.122  1.0
  Cu  Cu11  1  0.231  0.757  0.622  1.0
  S  S12  1  0.969  0.750  0.490  1.0
  S  S13  1  0.759  0.505  0.255  1.0
  S  S14  1  0.507  0.752  0.499  1.0
  S  S15  1  0.241  0.495  0.755  1.0
  S  S16  1  0.507  0.248  0.501  1.0
  S  S17  1  0.753  0.015  0.744  1.0
  S  S18  1  0.969  0.250  0.510  1.0
  S  S19  1  0.759  0.495  0.745  1.0
  S  S20  1  0.493  0.248  0.999  1.0
  S  S21  1  0.247  0.015  0.756  1.0
  S  S22  1  0.031  0.250  0.990  1.0
  S  S23  1  0.753  0.985  0.256  1.0
  S  S24  1  0.031  0.750  0.010  1.0
  S  S25  1  0.241  0.505  0.245  1.0
  S  S26  1  0.493  0.752  0.001  1.0
  S  S27  1  0.247  0.985  0.244  1.0
[/CIF]
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