NbCr3(CuS4)2 is Spinel-derived structured and crystallizes in the orthorhombic P222_1 space group. Nb(1) is bonded to two equivalent S(4) and four equivalent S(2) atoms to form NbS6 octahedra that share corners with two equivalent Cu(2)S4 tetrahedra, corners with four equivalent Cu(1)S4 tetrahedra, edges with two equivalent Nb(1)S6 octahedra, and edges with four equivalent Cr(1)S6 octahedra. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(1), one S(2), two equivalent S(3), and two equivalent S(4) atoms to form CrS6 octahedra that share corners with three equivalent Cu(1)S4 tetrahedra, corners with three equivalent Cu(2)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. In the second Cr site, Cr(2) is bonded to two equivalent S(3) and four equivalent S(1) atoms to form CrS6 octahedra that share corners with two equivalent Cu(1)S4 tetrahedra, corners with four equivalent Cu(2)S4 tetrahedra, edges with two equivalent Cr(2)S6 octahedra, and edges with four equivalent Cr(1)S6 octahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(2) and two equivalent S(3) atoms to form CuS4 tetrahedra that share corners with two equivalent Cr(2)S6 octahedra, corners with four equivalent Nb(1)S6 octahedra, and corners with six equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 52-63°. In the second Cu site, Cu(2) is bonded to two equivalent S(1) and two equivalent S(4) atoms to form CuS4 tetrahedra that share corners with two equivalent Nb(1)S6 octahedra, corners with four equivalent Cr(2)S6 octahedra, and corners with six equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 55-62°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Cr(1), two equivalent Cr(2), and one Cu(2) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to two equivalent Nb(1), one Cr(1), and one Cu(1) 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(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(1), and one Cu(2) atom.
NbCr3(CuS4)2 is Spinel-derived structured and crystallizes in the orthorhombic P222_1 space group. Nb(1) is bonded to two equivalent S(4) and four equivalent S(2) atoms to form NbS6 octahedra that share corners with two equivalent Cu(2)S4 tetrahedra, corners with four equivalent Cu(1)S4 tetrahedra, edges with two equivalent Nb(1)S6 octahedra, and edges with four equivalent Cr(1)S6 octahedra. Both Nb(1)-S(4) bond lengths are 2.47 Å. There are two shorter (2.41 Å) and two longer (2.58 Å) Nb(1)-S(2) bond lengths. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(1), one S(2), two equivalent S(3), and two equivalent S(4) atoms to form CrS6 octahedra that share corners with three equivalent Cu(1)S4 tetrahedra, corners with three equivalent Cu(2)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. The Cr(1)-S(1) bond length is 2.39 Å. The Cr(1)-S(2) bond length is 2.45 Å. There is one shorter (2.39 Å) and one longer (2.40 Å) Cr(1)-S(3) bond length. There is one shorter (2.42 Å) and one longer (2.43 Å) Cr(1)-S(4) bond length. In the second Cr site, Cr(2) is bonded to two equivalent S(3) and four equivalent S(1) atoms to form CrS6 octahedra that share corners with two equivalent Cu(1)S4 tetrahedra, corners with four equivalent Cu(2)S4 tetrahedra, edges with two equivalent Cr(2)S6 octahedra, and edges with four equivalent Cr(1)S6 octahedra. Both Cr(2)-S(3) bond lengths are 2.39 Å. There are two shorter (2.40 Å) and two longer (2.41 Å) Cr(2)-S(1) bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(2) and two equivalent S(3) atoms to form CuS4 tetrahedra that share corners with two equivalent Cr(2)S6 octahedra, corners with four equivalent Nb(1)S6 octahedra, and corners with six equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 52-63°. Both Cu(1)-S(2) bond lengths are 2.27 Å. Both Cu(1)-S(3) bond lengths are 2.25 Å. In the second Cu site, Cu(2) is bonded to two equivalent S(1) and two equivalent S(4) atoms to form CuS4 tetrahedra that share corners with two equivalent Nb(1)S6 octahedra, corners with four equivalent Cr(2)S6 octahedra, and corners with six equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 55-62°. Both Cu(2)-S(1) bond lengths are 2.28 Å. Both Cu(2)-S(4) bond lengths are 2.30 Å. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Cr(1), two equivalent Cr(2), and one Cu(2) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to two equivalent Nb(1), one Cr(1), and one Cu(1) 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(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(1), and one Cu(2) atom.