CsCu3S2 crystallizes in the trigonal P-3m1 space group. Cs(1) is bonded to six equivalent S(1) atoms to form edge-sharing CsS6 octahedra. Cu(1) is bonded in a linear geometry to two equivalent S(1) atoms. S(1) is bonded to three equivalent Cs(1) and three equivalent Cu(1) atoms to form a mixture of distorted corner and edge-sharing SCs3Cu3 octahedra. The corner-sharing octahedral tilt angles range from 0-82°.
CsCu3S2 crystallizes in the trigonal P-3m1 space group. Cs(1) is bonded to six equivalent S(1) atoms to form edge-sharing CsS6 octahedra. All Cs(1)-S(1) bond lengths are 3.56 Å. Cu(1) is bonded in a linear geometry to two equivalent S(1) atoms. Both Cu(1)-S(1) bond lengths are 2.16 Å. S(1) is bonded to three equivalent Cs(1) and three equivalent Cu(1) atoms to form a mixture of distorted corner and edge-sharing SCs3Cu3 octahedra. The corner-sharing octahedral tilt angles range from 0-82°.