NbCr3(CuS4)2 is Spinel-derived structured and crystallizes in the monoclinic P2_1/m 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(2)S6 octahedra, corners with four equivalent Cr(3)S6 octahedra,  a cornercorner with one Cu(1)S4 tetrahedra, corners with three 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 46-49°. There are three 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(5) atoms to form CrS6 octahedra that share corners with four equivalent Cr(3)S6 octahedra, corners with two 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 Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-49°. In the second Cr site, Cr(2) is bonded to two equivalent S(2), two equivalent S(4), and two equivalent S(6) atoms to form CrS6 octahedra that share corners with four equivalent Nb(1)S6 octahedra, corners with two equivalent Cu(2)S4 tetrahedra, edges with two equivalent Cr(2)S6 octahedra, edges with two equivalent Cr(3)S6 octahedra, and edges with two equivalent Cu(2)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-49°. In the third Cr site, Cr(3) 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,  a cornercorner with one Cu(2)S4 tetrahedra, corners with three equivalent Cu(1)S4 tetrahedra, edges with two equivalent Cr(2)S6 octahedra, and  an edgeedge with one Cu(2)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-49°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one S(3), one S(5), and two equivalent S(1) atoms to form distorted CuS4 tetrahedra that share  a cornercorner with one Nb(1)S6 octahedra, corners with two equivalent Cr(1)S6 octahedra, corners with three equivalent Cr(3)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 56-63°. In the second Cu site, Cu(2) is bonded to one S(4), one S(6), and two equivalent S(2) atoms to form CuS4 tetrahedra that share  a cornercorner with one Cr(3)S6 octahedra, corners with two equivalent Cr(2)S6 octahedra, corners with three equivalent Nb(1)S6 octahedra,  an edgeedge with one Cr(3)S6 octahedra, and edges with two equivalent Cr(2)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(3), 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(2), one Cr(3), and one Cu(2) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Cr(3), 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 Nb(1), two equivalent Cr(2), and one Cu(2) 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 to one Cr(3), two equivalent Cr(2), and one Cu(2) atom to form distorted corner-sharing SCr3Cu tetrahedra.
NbCr3(CuS4)2 is Spinel-derived structured and crystallizes in the monoclinic P2_1/m 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(2)S6 octahedra, corners with four equivalent Cr(3)S6 octahedra,  a cornercorner with one Cu(1)S4 tetrahedra, corners with three 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 46-49°. The Nb(1)-S(4) bond length is 2.43 Å. The Nb(1)-S(5) bond length is 2.49 Å. Both Nb(1)-S(1) bond lengths are 2.45 Å. Both Nb(1)-S(2) bond lengths are 2.58 Å. There are three 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(5) atoms to form CrS6 octahedra that share corners with four equivalent Cr(3)S6 octahedra, corners with two 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 Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-49°. Both Cr(1)-S(1) bond lengths are 2.46 Å. Both Cr(1)-S(3) bond lengths are 2.43 Å. Both Cr(1)-S(5) bond lengths are 2.37 Å. In the second Cr site, Cr(2) is bonded to two equivalent S(2), two equivalent S(4), and two equivalent S(6) atoms to form CrS6 octahedra that share corners with four equivalent Nb(1)S6 octahedra, corners with two equivalent Cu(2)S4 tetrahedra, edges with two equivalent Cr(2)S6 octahedra, edges with two equivalent Cr(3)S6 octahedra, and edges with two equivalent Cu(2)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-49°. Both Cr(2)-S(2) bond lengths are 2.42 Å. Both Cr(2)-S(4) bond lengths are 2.46 Å. Both Cr(2)-S(6) bond lengths are 2.37 Å. In the third Cr site, Cr(3) 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,  a cornercorner with one Cu(2)S4 tetrahedra, corners with three equivalent Cu(1)S4 tetrahedra, edges with two equivalent Cr(2)S6 octahedra, and  an edgeedge with one Cu(2)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-49°. The Cr(3)-S(3) bond length is 2.40 Å. The Cr(3)-S(6) bond length is 2.39 Å. Both Cr(3)-S(1) bond lengths are 2.48 Å. Both Cr(3)-S(2) bond lengths are 2.43 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one S(3), one S(5), and two equivalent S(1) atoms to form distorted CuS4 tetrahedra that share  a cornercorner with one Nb(1)S6 octahedra, corners with two equivalent Cr(1)S6 octahedra, corners with three equivalent Cr(3)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 56-63°. The Cu(1)-S(3) bond length is 2.30 Å. The Cu(1)-S(5) bond length is 2.23 Å. Both Cu(1)-S(1) bond lengths are 2.24 Å. In the second Cu site, Cu(2) is bonded to one S(4), one S(6), and two equivalent S(2) atoms to form CuS4 tetrahedra that share  a cornercorner with one Cr(3)S6 octahedra, corners with two equivalent Cr(2)S6 octahedra, corners with three equivalent Nb(1)S6 octahedra,  an edgeedge with one Cr(3)S6 octahedra, and edges with two equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 59-67°. The Cu(2)-S(4) bond length is 2.31 Å. The Cu(2)-S(6) bond length is 2.23 Å. Both Cu(2)-S(2) bond lengths are 2.27 Å. 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(3), 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(2), one Cr(3), and one Cu(2) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Cr(3), 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 Nb(1), two equivalent Cr(2), and one Cu(2) 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 to one Cr(3), two equivalent Cr(2), and one Cu(2) atom to form distorted corner-sharing SCr3Cu tetrahedra.