The material structure described by NbCr3(CuS4)2 is Spinel-derived structured and crystallizes in the monoclinic P2_1/c 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 four equivalent Cr(2)S6 octahedra, corners with two 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 Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) 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 four equivalent Cr(2)S6 octahedra, corners with two 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 Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-48°. In the second Cr site, Cr(2) is bonded to one S(3), one S(4), two equivalent S(1), and two equivalent S(2) atoms to form CrS6 octahedra that share corners with two equivalent Nb(1)S6 octahedra, corners with two equivalent Cr(1)S6 octahedra, corners with four equivalent Cr(2)S6 octahedra, corners with four equivalent Cu(1)S4 tetrahedra,  an edgeedge with one Nb(1)S6 octahedra,  an edgeedge with one Cr(1)S6 octahedra, and  an edgeedge with one Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-48°. 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  a cornercorner with one Nb(1)S6 octahedra,  a cornercorner with one Cr(1)S6 octahedra, corners with four equivalent Cr(2)S6 octahedra,  an edgeedge with one Nb(1)S6 octahedra,  an edgeedge with one Cr(1)S6 octahedra, and  an edgeedge with one Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 54-67°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Cr(1), two equivalent Cr(2), and one Cu(1) atom. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Nb(1), two equivalent 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(1), one Cr(2), 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(2), and one Cu(1) atom. is represented by the CIF card [CIF]
data_NbCr3(CuS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.114
_cell_length_b   5.776
_cell_length_c   8.890
_cell_angle_alpha   50.525
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   480.133
_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  0.000  0.000  1.0
  Nb  Nb1  1  0.000  0.000  0.500  1.0
  Cr  Cr2  1  0.000  0.500  0.000  1.0
  Cr  Cr3  1  0.500  0.500  0.500  1.0
  Cr  Cr4  1  0.750  0.221  0.770  1.0
  Cr  Cr5  1  0.250  0.779  0.230  1.0
  Cr  Cr6  1  0.750  0.221  0.270  1.0
  Cr  Cr7  1  0.250  0.779  0.730  1.0
  Cu  Cu8  1  0.916  0.849  0.261  1.0
  Cu  Cu9  1  0.084  0.151  0.739  1.0
  Cu  Cu10  1  0.584  0.849  0.761  1.0
  Cu  Cu11  1  0.416  0.151  0.239  1.0
  S  S12  1  0.830  0.272  0.003  1.0
  S  S13  1  0.170  0.728  0.997  1.0
  S  S14  1  0.672  0.737  0.021  1.0
  S  S15  1  0.328  0.263  0.979  1.0
  S  S16  1  0.330  0.728  0.497  1.0
  S  S17  1  0.670  0.272  0.503  1.0
  S  S18  1  0.172  0.263  0.479  1.0
  S  S19  1  0.828  0.737  0.521  1.0
  S  S20  1  0.912  0.989  0.760  1.0
  S  S21  1  0.088  0.011  0.240  1.0
  S  S22  1  0.588  0.989  0.260  1.0
  S  S23  1  0.412  0.011  0.740  1.0
  S  S24  1  0.912  0.480  0.246  1.0
  S  S25  1  0.088  0.520  0.754  1.0
  S  S26  1  0.588  0.480  0.746  1.0
  S  S27  1  0.412  0.520  0.254  1.0
[/CIF]
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The material structure described by NbCr3(CuS4)2 is Spinel-derived structured and crystallizes in the monoclinic P2_1/c 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 four equivalent Cr(2)S6 octahedra, corners with two 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 Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) 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 four equivalent Cr(2)S6 octahedra, corners with two 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 Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-48°. In the second Cr site, Cr(2) is bonded to one S(3), one S(4), two equivalent S(1), and two equivalent S(2) atoms to form CrS6 octahedra that share corners with two equivalent Nb(1)S6 octahedra, corners with two equivalent Cr(1)S6 octahedra, corners with four equivalent Cr(2)S6 octahedra, corners with four equivalent Cu(1)S4 tetrahedra,  an edgeedge with one Nb(1)S6 octahedra,  an edgeedge with one Cr(1)S6 octahedra, and  an edgeedge with one Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-48°. 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  a cornercorner with one Nb(1)S6 octahedra,  a cornercorner with one Cr(1)S6 octahedra, corners with four equivalent Cr(2)S6 octahedra,  an edgeedge with one Nb(1)S6 octahedra,  an edgeedge with one Cr(1)S6 octahedra, and  an edgeedge with one Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 54-67°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Cr(1), two equivalent Cr(2), and one Cu(1) atom. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Nb(1), two equivalent 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(1), one Cr(2), 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(2), and one Cu(1) atom. is represented by the CIF card [CIF]
data_NbCr3(CuS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.114
_cell_length_b   5.776
_cell_length_c   8.890
_cell_angle_alpha   50.525
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   480.133
_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  0.000  0.000  1.0
  Nb  Nb1  1  0.000  0.000  0.500  1.0
  Cr  Cr2  1  0.000  0.500  0.000  1.0
  Cr  Cr3  1  0.500  0.500  0.500  1.0
  Cr  Cr4  1  0.750  0.221  0.770  1.0
  Cr  Cr5  1  0.250  0.779  0.230  1.0
  Cr  Cr6  1  0.750  0.221  0.270  1.0
  Cr  Cr7  1  0.250  0.779  0.730  1.0
  Cu  Cu8  1  0.916  0.849  0.261  1.0
  Cu  Cu9  1  0.084  0.151  0.739  1.0
  Cu  Cu10  1  0.584  0.849  0.761  1.0
  Cu  Cu11  1  0.416  0.151  0.239  1.0
  S  S12  1  0.830  0.272  0.003  1.0
  S  S13  1  0.170  0.728  0.997  1.0
  S  S14  1  0.672  0.737  0.021  1.0
  S  S15  1  0.328  0.263  0.979  1.0
  S  S16  1  0.330  0.728  0.497  1.0
  S  S17  1  0.670  0.272  0.503  1.0
  S  S18  1  0.172  0.263  0.479  1.0
  S  S19  1  0.828  0.737  0.521  1.0
  S  S20  1  0.912  0.989  0.760  1.0
  S  S21  1  0.088  0.011  0.240  1.0
  S  S22  1  0.588  0.989  0.260  1.0
  S  S23  1  0.412  0.011  0.740  1.0
  S  S24  1  0.912  0.480  0.246  1.0
  S  S25  1  0.088  0.520  0.754  1.0
  S  S26  1  0.588  0.480  0.746  1.0
  S  S27  1  0.412  0.520  0.254  1.0
[/CIF]
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