CuTi2S4 crystallizes in the monoclinic Cc space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms to form distorted TiS6 octahedra that share corners with two equivalent Cu(1)S6 octahedra, corners with four equivalent Ti(1)S6 octahedra, corners with four equivalent Ti(2)S6 octahedra, edges with two equivalent Ti(2)S6 octahedra, edges with two equivalent Cu(1)S6 octahedra, and  a faceface with one Cu(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. In the second Ti site, Ti(2) is bonded to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms to form TiS6 octahedra that share corners with two equivalent Cu(1)S6 octahedra, corners with four equivalent Ti(1)S6 octahedra, corners with four equivalent Ti(2)S6 octahedra, edges with two equivalent Ti(1)S6 octahedra, edges with two equivalent Cu(1)S6 octahedra, and  a faceface with one Cu(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-59°. Cu(1) is bonded to one S(1), one S(4), two equivalent S(2), and two equivalent S(3) atoms to form distorted CuS6 octahedra that share corners with two equivalent Ti(1)S6 octahedra, corners with two equivalent Ti(2)S6 octahedra, corners with four equivalent Cu(1)S6 octahedra, edges with two equivalent Ti(1)S6 octahedra, edges with two equivalent Ti(2)S6 octahedra,  a faceface with one Ti(1)S6 octahedra, and  a faceface with one Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-59°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Ti(2), two equivalent Ti(1), and one Cu(1) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Ti(1), two equivalent Ti(2), and two equivalent Cu(1) atoms. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Ti(2), two equivalent Ti(1), and two equivalent Cu(1) atoms. In the fourth S site, S(4) is bonded in a distorted rectangular see-saw-like geometry to one Ti(1), two equivalent Ti(2), and one Cu(1) atom.
CuTi2S4 crystallizes in the monoclinic Cc space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms to form distorted TiS6 octahedra that share corners with two equivalent Cu(1)S6 octahedra, corners with four equivalent Ti(1)S6 octahedra, corners with four equivalent Ti(2)S6 octahedra, edges with two equivalent Ti(2)S6 octahedra, edges with two equivalent Cu(1)S6 octahedra, and  a faceface with one Cu(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. The Ti(1)-S(2) bond length is 2.44 Å. The Ti(1)-S(4) bond length is 2.39 Å. There is one shorter (2.42 Å) and one longer (2.45 Å) Ti(1)-S(1) bond length. There is one shorter (2.43 Å) and one longer (2.60 Å) Ti(1)-S(3) bond length. In the second Ti site, Ti(2) is bonded to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms to form TiS6 octahedra that share corners with two equivalent Cu(1)S6 octahedra, corners with four equivalent Ti(1)S6 octahedra, corners with four equivalent Ti(2)S6 octahedra, edges with two equivalent Ti(1)S6 octahedra, edges with two equivalent Cu(1)S6 octahedra, and  a faceface with one Cu(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-59°. The Ti(2)-S(1) bond length is 2.41 Å. The Ti(2)-S(3) bond length is 2.45 Å. There is one shorter (2.42 Å) and one longer (2.54 Å) Ti(2)-S(2) bond length. There is one shorter (2.42 Å) and one longer (2.50 Å) Ti(2)-S(4) bond length. Cu(1) is bonded to one S(1), one S(4), two equivalent S(2), and two equivalent S(3) atoms to form distorted CuS6 octahedra that share corners with two equivalent Ti(1)S6 octahedra, corners with two equivalent Ti(2)S6 octahedra, corners with four equivalent Cu(1)S6 octahedra, edges with two equivalent Ti(1)S6 octahedra, edges with two equivalent Ti(2)S6 octahedra,  a faceface with one Ti(1)S6 octahedra, and  a faceface with one Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-59°. The Cu(1)-S(1) bond length is 2.33 Å. The Cu(1)-S(4) bond length is 2.42 Å. There is one shorter (2.59 Å) and one longer (2.67 Å) Cu(1)-S(2) bond length. There is one shorter (2.40 Å) and one longer (2.64 Å) Cu(1)-S(3) bond length. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Ti(2), two equivalent Ti(1), and one Cu(1) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Ti(1), two equivalent Ti(2), and two equivalent Cu(1) atoms. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Ti(2), two equivalent Ti(1), and two equivalent Cu(1) atoms. In the fourth S site, S(4) is bonded in a distorted rectangular see-saw-like geometry to one Ti(1), two equivalent Ti(2), and one Cu(1) atom.