TaCr3(CuS4)2 is Spinel-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. Ta(1) is bonded to one S(4), one S(5), two equivalent S(1), and two equivalent S(2) atoms to form distorted TaS6 octahedra that share corners with four equivalent Cr(1)S6 octahedra, corners with four equivalent Cr(2)S6 octahedra, corners with two equivalent Cu(1)S4 tetrahedra, corners with two 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 47-48°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom to form CrS6 octahedra that share corners with two equivalent Ta(1)S6 octahedra, corners with two equivalent Cr(2)S6 octahedra,  a cornercorner with one Cu(1)S4 tetrahedra,  a cornercorner with one Cu(2)S4 tetrahedra,  an edgeedge with one Ta(1)S6 octahedra,  an edgeedge with one Cr(2)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra,  an edgeedge with one Cu(1)S4 tetrahedra, and  an edgeedge with one Cu(2)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-50°. In the second Cr site, Cr(2) 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 Ta(1)S6 octahedra, corners with four equivalent Cr(1)S6 octahedra, corners with two equivalent Cu(1)S4 tetrahedra, corners with two equivalent Cu(2)S4 tetrahedra, edges with two equivalent Cr(1)S6 octahedra, and  an edgeedge with one Cu(2)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-50°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one S(4), one S(5), and two equivalent S(1) atoms to form distorted CuS4 tetrahedra that share corners with two equivalent Ta(1)S6 octahedra, corners with two equivalent Cr(1)S6 octahedra, corners with two equivalent Cr(2)S6 octahedra,  an edgeedge with one Ta(1)S6 octahedra, and edges with two equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-63°. In the second Cu site, Cu(2) is bonded to one S(3), one S(6), and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with two equivalent Ta(1)S6 octahedra, corners with two equivalent Cr(1)S6 octahedra, corners with two equivalent Cr(2)S6 octahedra,  an edgeedge with one Cr(2)S6 octahedra, and edges with two equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 59-65°. There are six 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), one Cr(1), one Cr(2), and one Cu(2) 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(2) atom. In the fourth S site, S(4) is bonded in a distorted rectangular see-saw-like geometry to one Ta(1), two equivalent Cr(1), and one Cu(1) atom. In the fifth S site, S(5) is bonded in a rectangular see-saw-like geometry to one Ta(1), two equivalent Cr(1), and one Cu(1) atom. In the sixth S site, S(6) is bonded in a distorted trigonal pyramidal geometry to one Cr(2), two equivalent Cr(1), and one Cu(2) atom.
TaCr3(CuS4)2 is Spinel-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. Ta(1) is bonded to one S(4), one S(5), two equivalent S(1), and two equivalent S(2) atoms to form distorted TaS6 octahedra that share corners with four equivalent Cr(1)S6 octahedra, corners with four equivalent Cr(2)S6 octahedra, corners with two equivalent Cu(1)S4 tetrahedra, corners with two 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 47-48°. The Ta(1)-S(4) bond length is 2.40 Å. The Ta(1)-S(5) bond length is 2.47 Å. Both Ta(1)-S(1) bond lengths are 2.44 Å. Both Ta(1)-S(2) bond lengths are 2.57 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom to form CrS6 octahedra that share corners with two equivalent Ta(1)S6 octahedra, corners with two equivalent Cr(2)S6 octahedra,  a cornercorner with one Cu(1)S4 tetrahedra,  a cornercorner with one Cu(2)S4 tetrahedra,  an edgeedge with one Ta(1)S6 octahedra,  an edgeedge with one Cr(2)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra,  an edgeedge with one Cu(1)S4 tetrahedra, and  an edgeedge with one Cu(2)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-50°. The Cr(1)-S(1) bond length is 2.46 Å. The Cr(1)-S(2) bond length is 2.43 Å. The Cr(1)-S(3) bond length is 2.41 Å. The Cr(1)-S(4) bond length is 2.50 Å. The Cr(1)-S(5) bond length is 2.39 Å. The Cr(1)-S(6) bond length is 2.36 Å. In the second Cr site, Cr(2) 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 Ta(1)S6 octahedra, corners with four equivalent Cr(1)S6 octahedra, corners with two equivalent Cu(1)S4 tetrahedra, corners with two equivalent Cu(2)S4 tetrahedra, edges with two equivalent Cr(1)S6 octahedra, and  an edgeedge with one Cu(2)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-50°. The Cr(2)-S(3) bond length is 2.43 Å. The Cr(2)-S(6) bond length is 2.39 Å. Both Cr(2)-S(1) bond lengths are 2.51 Å. Both Cr(2)-S(2) bond lengths are 2.42 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one S(4), one S(5), and two equivalent S(1) atoms to form distorted CuS4 tetrahedra that share corners with two equivalent Ta(1)S6 octahedra, corners with two equivalent Cr(1)S6 octahedra, corners with two equivalent Cr(2)S6 octahedra,  an edgeedge with one Ta(1)S6 octahedra, and edges with two equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-63°. The Cu(1)-S(4) bond length is 2.33 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(3), one S(6), and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with two equivalent Ta(1)S6 octahedra, corners with two equivalent Cr(1)S6 octahedra, corners with two equivalent Cr(2)S6 octahedra,  an edgeedge with one Cr(2)S6 octahedra, and edges with two equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 59-65°. The Cu(2)-S(3) bond length is 2.26 Å. The Cu(2)-S(6) bond length is 2.24 Å. Both Cu(2)-S(2) bond lengths are 2.28 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 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), one Cr(1), one Cr(2), and one Cu(2) 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(2) atom. In the fourth S site, S(4) is bonded in a distorted rectangular see-saw-like geometry to one Ta(1), two equivalent Cr(1), and one Cu(1) atom. In the fifth S site, S(5) is bonded in a rectangular see-saw-like geometry to one Ta(1), two equivalent Cr(1), and one Cu(1) atom. In the sixth S site, S(6) is bonded in a distorted trigonal pyramidal geometry to one Cr(2), two equivalent Cr(1), and one Cu(2) atom.