Cu2NiTi3S8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Ti(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form TiS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra, edges with two equivalent Ni(1)S6 octahedra, and edges with four equivalent Ti(1)S6 octahedra. Ni(1) is bonded to six equivalent S(2) atoms to form NiS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra and edges with six equivalent Ti(1)S6 octahedra. Cu(1) is bonded to one S(1) and three equivalent S(2) atoms to form CuS4 tetrahedra that share corners with three equivalent Ni(1)S6 octahedra and corners with nine equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 55-58°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to three equivalent Ti(1) and one Cu(1) atom. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti(1), one Ni(1), and one Cu(1) atom.
Cu2NiTi3S8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Ti(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form TiS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra, edges with two equivalent Ni(1)S6 octahedra, and edges with four equivalent Ti(1)S6 octahedra. Both Ti(1)-S(1) bond lengths are 2.45 Å. All Ti(1)-S(2) bond lengths are 2.44 Å. Ni(1) is bonded to six equivalent S(2) atoms to form NiS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra and edges with six equivalent Ti(1)S6 octahedra. All Ni(1)-S(2) bond lengths are 2.40 Å. Cu(1) is bonded to one S(1) and three equivalent S(2) atoms to form CuS4 tetrahedra that share corners with three equivalent Ni(1)S6 octahedra and corners with nine equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 55-58°. The Cu(1)-S(1) bond length is 2.27 Å. All Cu(1)-S(2) bond lengths are 2.26 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to three equivalent Ti(1) and one Cu(1) atom. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti(1), one Ni(1), and one Cu(1) atom.