TaCr3(CuS4)2 is Spinel-derived structured and crystallizes in the monoclinic C2 space group. Ta(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form TaS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra, edges with two equivalent Cr(2)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(3), 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 Ta(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(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 Ta(1)S6 octahedra, and edges with four equivalent Cr(1)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 Ta(1)S6 octahedra, corners with three equivalent Cr(2)S6 octahedra, and corners with six equivalent Cr(1)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 in a rectangular see-saw-like geometry to one Ta(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 Ta(1), two equivalent 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 Ta(1), one Cr(1), one Cr(2), and one Cu(1) atom. In the fourth S site, S(4) is bonded to one Cr(2), two equivalent Cr(1), and one Cu(1) atom to form distorted corner-sharing SCr3Cu trigonal pyramids.
TaCr3(CuS4)2 is Spinel-derived structured and crystallizes in the monoclinic C2 space group. Ta(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form TaS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra, edges with two equivalent Cr(2)S6 octahedra, and edges with four equivalent Cr(1)S6 octahedra. Both Ta(1)-S(1) bond lengths are 2.40 Å. Both Ta(1)-S(2) bond lengths are 2.46 Å. Both Ta(1)-S(3) bond lengths are 2.53 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(1), one S(3), 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 Ta(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 2.43 Å. The Cr(1)-S(3) bond length is 2.40 Å. There is one shorter (2.42 Å) and one longer (2.43 Å) Cr(1)-S(2) bond length. There is one shorter (2.40 Å) and one longer (2.41 Å) Cr(1)-S(4) bond length. In the second Cr site, Cr(2) 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 Ta(1)S6 octahedra, and edges with four equivalent Cr(1)S6 octahedra. Both Cr(2)-S(1) bond lengths are 2.44 Å. Both Cr(2)-S(3) bond lengths are 2.40 Å. Both Cr(2)-S(4) bond lengths are 2.40 Å. 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 Ta(1)S6 octahedra, corners with three equivalent Cr(2)S6 octahedra, and corners with six equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 53-60°. The Cu(1)-S(1) bond length is 2.30 Å. The Cu(1)-S(2) bond length is 2.29 Å. The Cu(1)-S(3) bond length is 2.27 Å. The Cu(1)-S(4) bond length is 2.25 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 Ta(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 Ta(1), two equivalent 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 Ta(1), one Cr(1), one Cr(2), and one Cu(1) atom. In the fourth S site, S(4) is bonded to one Cr(2), two equivalent Cr(1), and one Cu(1) atom to form distorted corner-sharing SCr3Cu trigonal pyramids.