Cs2Ni3S4 crystallizes in the hexagonal P6_3/mmc space group. Cs(1) is bonded in a 7-coordinate geometry to three equivalent S(2) and four equivalent S(1) atoms. Ni(1) is bonded in a square co-planar geometry to two equivalent S(1) and two equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to four equivalent Cs(1) and three equivalent Ni(1) atoms. In the second S site, S(2) is bonded in a 3-coordinate geometry to three equivalent Cs(1) and three equivalent Ni(1) atoms.
Cs2Ni3S4 crystallizes in the hexagonal P6_3/mmc space group. Cs(1) is bonded in a 7-coordinate geometry to three equivalent S(2) and four equivalent S(1) atoms. All Cs(1)-S(2) bond lengths are 3.53 Å. There are three shorter (3.53 Å) and one longer (3.74 Å) Cs(1)-S(1) bond length. Ni(1) is bonded in a square co-planar geometry to two equivalent S(1) and two equivalent S(2) atoms. Both Ni(1)-S(1) bond lengths are 2.21 Å. Both Ni(1)-S(2) bond lengths are 2.20 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to four equivalent Cs(1) and three equivalent Ni(1) atoms. In the second S site, S(2) is bonded in a 3-coordinate geometry to three equivalent Cs(1) and three equivalent Ni(1) atoms.