CuCrTiS4 is Spinel-derived structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent S(1), two equivalent S(5), and two equivalent S(7) atoms to form TiS6 octahedra that share corners with four equivalent Cr(3)S6 octahedra, corners with two equivalent Cu(1)S4 tetrahedra, edges with two equivalent Ti(3)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 46-48°. In the second Ti site, Ti(2) is bonded to two equivalent S(3), two equivalent S(6), and two equivalent S(8) atoms to form TiS6 octahedra that share corners with four equivalent Ti(3)S6 octahedra, corners with two equivalent Cu(2)S4 tetrahedra, edges with two equivalent Cr(1)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 45-48°. In the third Ti site, Ti(3) is bonded to one S(1), one S(2), one S(3), one S(4), one S(6), and one S(7) atom to form TiS6 octahedra that share corners with two equivalent Ti(2)S6 octahedra, corners with two equivalent Cr(1)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,  an edgeedge with one Ti(1)S6 octahedra,  an edgeedge with one Cr(2)S6 octahedra, and  an edgeedge with one Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-49°. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent S(2), two equivalent S(6), and two equivalent S(8) atoms to form CrS6 octahedra that share corners with four equivalent Ti(3)S6 octahedra, corners with two equivalent Cu(2)S4 tetrahedra, edges with two equivalent Ti(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 47-48°. In the second Cr site, Cr(2) is bonded to two equivalent S(4), two equivalent S(5), and two equivalent S(7) 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 Ti(1)S6 octahedra, edges with two equivalent Ti(3)S6 octahedra, and edges with two equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-48°. In the third Cr site, Cr(3) is bonded to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(8) atom to form CrS6 octahedra that share corners with two equivalent Ti(1)S6 octahedra, corners with two equivalent Cr(2)S6 octahedra, corners with four equivalent Ti(3)S6 octahedra,  a cornercorner with one Cu(2)S4 tetrahedra, corners with three equivalent Cu(1)S4 tetrahedra,  an edgeedge with one Ti(2)S6 octahedra,  an edgeedge with one Cr(1)S6 octahedra, and  an edgeedge with one Cu(2)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-49°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one S(1), one S(4), one S(5), and one S(7) atom to form CuS4 tetrahedra that share  a cornercorner with one Ti(1)S6 octahedra,  a cornercorner with one Ti(3)S6 octahedra,  a cornercorner with one Cr(2)S6 octahedra, corners with three equivalent Cr(3)S6 octahedra,  an edgeedge with one Ti(1)S6 octahedra,  an edgeedge with one Ti(3)S6 octahedra, and  an edgeedge with one Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-64°. In the second Cu site, Cu(2) is bonded to one S(2), one S(3), one S(6), and one S(8) atom to form CuS4 tetrahedra that share  a cornercorner with one Ti(2)S6 octahedra,  a cornercorner with one Cr(1)S6 octahedra,  a cornercorner with one Cr(3)S6 octahedra, corners with three equivalent Ti(3)S6 octahedra,  an edgeedge with one Ti(2)S6 octahedra,  an edgeedge with one Cr(1)S6 octahedra, and  an edgeedge with one Cr(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-66°. There are eight inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Ti(1), one Ti(3), one Cr(3), and one Cu(1) atom. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Ti(3), one Cr(1), one Cr(3), and one Cu(2) atom. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to one Ti(2), one Ti(3), one Cr(3), and one Cu(2) atom. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Ti(3), one Cr(2), one Cr(3), and one Cu(1) atom. In the fifth S site, S(5) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Cr(2), one Cr(3), and one Cu(1) atom. In the sixth S site, S(6) is bonded in a rectangular see-saw-like geometry to one Ti(2), one Ti(3), one Cr(1), and one Cu(2) atom. In the seventh S site, S(7) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(3), one Cr(2), and one Cu(1) atom. In the eighth S site, S(8) is bonded in a rectangular see-saw-like geometry to one Ti(2), one Cr(1), one Cr(3), and one Cu(2) atom.
CuCrTiS4 is Spinel-derived structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent S(1), two equivalent S(5), and two equivalent S(7) atoms to form TiS6 octahedra that share corners with four equivalent Cr(3)S6 octahedra, corners with two equivalent Cu(1)S4 tetrahedra, edges with two equivalent Ti(3)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 46-48°. Both Ti(1)-S(1) bond lengths are 2.48 Å. Both Ti(1)-S(5) bond lengths are 2.45 Å. Both Ti(1)-S(7) bond lengths are 2.39 Å. In the second Ti site, Ti(2) is bonded to two equivalent S(3), two equivalent S(6), and two equivalent S(8) atoms to form TiS6 octahedra that share corners with four equivalent Ti(3)S6 octahedra, corners with two equivalent Cu(2)S4 tetrahedra, edges with two equivalent Cr(1)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 45-48°. Both Ti(2)-S(3) bond lengths are 2.44 Å. Both Ti(2)-S(6) bond lengths are 2.49 Å. Both Ti(2)-S(8) bond lengths are 2.39 Å. In the third Ti site, Ti(3) is bonded to one S(1), one S(2), one S(3), one S(4), one S(6), and one S(7) atom to form TiS6 octahedra that share corners with two equivalent Ti(2)S6 octahedra, corners with two equivalent Cr(1)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,  an edgeedge with one Ti(1)S6 octahedra,  an edgeedge with one Cr(2)S6 octahedra, and  an edgeedge with one Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-49°. The Ti(3)-S(1) bond length is 2.38 Å. The Ti(3)-S(2) bond length is 2.53 Å. The Ti(3)-S(3) bond length is 2.58 Å. The Ti(3)-S(4) bond length is 2.40 Å. The Ti(3)-S(6) bond length is 2.42 Å. The Ti(3)-S(7) bond length is 2.43 Å. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent S(2), two equivalent S(6), and two equivalent S(8) atoms to form CrS6 octahedra that share corners with four equivalent Ti(3)S6 octahedra, corners with two equivalent Cu(2)S4 tetrahedra, edges with two equivalent Ti(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 47-48°. Both Cr(1)-S(2) bond lengths are 2.42 Å. Both Cr(1)-S(6) bond lengths are 2.45 Å. Both Cr(1)-S(8) bond lengths are 2.37 Å. In the second Cr site, Cr(2) is bonded to two equivalent S(4), two equivalent S(5), and two equivalent S(7) 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 Ti(1)S6 octahedra, edges with two equivalent Ti(3)S6 octahedra, and edges with two equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-48°. Both Cr(2)-S(4) bond lengths are 2.43 Å. Both Cr(2)-S(5) bond lengths are 2.44 Å. Both Cr(2)-S(7) bond lengths are 2.36 Å. In the third Cr site, Cr(3) is bonded to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(8) atom to form CrS6 octahedra that share corners with two equivalent Ti(1)S6 octahedra, corners with two equivalent Cr(2)S6 octahedra, corners with four equivalent Ti(3)S6 octahedra,  a cornercorner with one Cu(2)S4 tetrahedra, corners with three equivalent Cu(1)S4 tetrahedra,  an edgeedge with one Ti(2)S6 octahedra,  an edgeedge with one Cr(1)S6 octahedra, and  an edgeedge with one Cu(2)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-49°. The Cr(3)-S(1) bond length is 2.48 Å. The Cr(3)-S(2) bond length is 2.40 Å. The Cr(3)-S(3) bond length is 2.41 Å. The Cr(3)-S(4) bond length is 2.46 Å. The Cr(3)-S(5) bond length is 2.39 Å. The Cr(3)-S(8) bond length is 2.39 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one S(1), one S(4), one S(5), and one S(7) atom to form CuS4 tetrahedra that share  a cornercorner with one Ti(1)S6 octahedra,  a cornercorner with one Ti(3)S6 octahedra,  a cornercorner with one Cr(2)S6 octahedra, corners with three equivalent Cr(3)S6 octahedra,  an edgeedge with one Ti(1)S6 octahedra,  an edgeedge with one Ti(3)S6 octahedra, and  an edgeedge with one Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-64°. The Cu(1)-S(1) bond length is 2.23 Å. The Cu(1)-S(4) bond length is 2.25 Å. The Cu(1)-S(5) bond length is 2.26 Å. The Cu(1)-S(7) bond length is 2.21 Å. In the second Cu site, Cu(2) is bonded to one S(2), one S(3), one S(6), and one S(8) atom to form CuS4 tetrahedra that share  a cornercorner with one Ti(2)S6 octahedra,  a cornercorner with one Cr(1)S6 octahedra,  a cornercorner with one Cr(3)S6 octahedra, corners with three equivalent Ti(3)S6 octahedra,  an edgeedge with one Ti(2)S6 octahedra,  an edgeedge with one Cr(1)S6 octahedra, and  an edgeedge with one Cr(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-66°. The Cu(2)-S(2) bond length is 2.27 Å. The Cu(2)-S(3) bond length is 2.24 Å. The Cu(2)-S(6) bond length is 2.26 Å. The Cu(2)-S(8) bond length is 2.22 Å. There are eight inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Ti(1), one Ti(3), one Cr(3), and one Cu(1) atom. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Ti(3), one Cr(1), one Cr(3), and one Cu(2) atom. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to one Ti(2), one Ti(3), one Cr(3), and one Cu(2) atom. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Ti(3), one Cr(2), one Cr(3), and one Cu(1) atom. In the fifth S site, S(5) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Cr(2), one Cr(3), and one Cu(1) atom. In the sixth S site, S(6) is bonded in a rectangular see-saw-like geometry to one Ti(2), one Ti(3), one Cr(1), and one Cu(2) atom. In the seventh S site, S(7) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(3), one Cr(2), and one Cu(1) atom. In the eighth S site, S(8) is bonded in a rectangular see-saw-like geometry to one Ti(2), one Cr(1), one Cr(3), and one Cu(2) atom.