Cs(Nb3S4)2 crystallizes in the trigonal P-3 space group. Cs(1) is bonded in a 6-coordinate geometry to six equivalent S(2) atoms. Nb(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form a mixture of distorted edge, face, and corner-sharing NbS6 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. There are two inequivalent S sites. In the first S site, S(2) is bonded in a 5-coordinate geometry to one Cs(1) and four equivalent Nb(1) atoms. In the second S site, S(1) is bonded to six equivalent Nb(1) atoms to form distorted face-sharing SNb6 pentagonal pyramids.
Cs(Nb3S4)2 crystallizes in the trigonal P-3 space group. Cs(1) is bonded in a 6-coordinate geometry to six equivalent S(2) atoms. All Cs(1)-S(2) bond lengths are 3.32 Å. Nb(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form a mixture of distorted edge, face, and corner-sharing NbS6 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. Both Nb(1)-S(1) bond lengths are 2.65 Å. There are a spread of Nb(1)-S(2) bond distances ranging from 2.47-2.72 Å. There are two inequivalent S sites. In the first S site, S(2) is bonded in a 5-coordinate geometry to one Cs(1) and four equivalent Nb(1) atoms. In the second S site, S(1) is bonded to six equivalent Nb(1) atoms to form distorted face-sharing SNb6 pentagonal pyramids.