Cu2NiSnS4 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. Ni(1) is bonded to four equivalent S(1) atoms to form NiS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra, corners with four equivalent Cu(2)S4 tetrahedra, and corners with four equivalent Sn(1)S4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to four equivalent S(1) atoms to form CuS4 tetrahedra that share corners with four equivalent Ni(1)S4 tetrahedra, corners with four equivalent Cu(2)S4 tetrahedra, and corners with four equivalent Sn(1)S4 tetrahedra. In the second Cu site, Cu(2) is bonded to four equivalent S(1) atoms to form CuS4 tetrahedra that share corners with four equivalent Ni(1)S4 tetrahedra, corners with four equivalent Cu(1)S4 tetrahedra, and corners with four equivalent Sn(1)S4 tetrahedra. Sn(1) is bonded to four equivalent S(1) atoms to form SnS4 tetrahedra that share corners with four equivalent Ni(1)S4 tetrahedra, corners with four equivalent Cu(1)S4 tetrahedra, and corners with four equivalent Cu(2)S4 tetrahedra. S(1) is bonded to one Ni(1), one Cu(1), one Cu(2), and one Sn(1) atom to form corner-sharing SCu2NiSn tetrahedra.
Cu2NiSnS4 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. Ni(1) is bonded to four equivalent S(1) atoms to form NiS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra, corners with four equivalent Cu(2)S4 tetrahedra, and corners with four equivalent Sn(1)S4 tetrahedra. All Ni(1)-S(1) bond lengths are 2.24 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to four equivalent S(1) atoms to form CuS4 tetrahedra that share corners with four equivalent Ni(1)S4 tetrahedra, corners with four equivalent Cu(2)S4 tetrahedra, and corners with four equivalent Sn(1)S4 tetrahedra. All Cu(1)-S(1) bond lengths are 2.31 Å. In the second Cu site, Cu(2) is bonded to four equivalent S(1) atoms to form CuS4 tetrahedra that share corners with four equivalent Ni(1)S4 tetrahedra, corners with four equivalent Cu(1)S4 tetrahedra, and corners with four equivalent Sn(1)S4 tetrahedra. All Cu(2)-S(1) bond lengths are 2.30 Å. Sn(1) is bonded to four equivalent S(1) atoms to form SnS4 tetrahedra that share corners with four equivalent Ni(1)S4 tetrahedra, corners with four equivalent Cu(1)S4 tetrahedra, and corners with four equivalent Cu(2)S4 tetrahedra. All Sn(1)-S(1) bond lengths are 2.49 Å. S(1) is bonded to one Ni(1), one Cu(1), one Cu(2), and one Sn(1) atom to form corner-sharing SCu2NiSn tetrahedra.