Materials Data on CsCu(BiS2)2 by Materials Project

Abstract

CsBi2CuS4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.47–3.77 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two BiS6 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with four BiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Cu–S bond distances ranging from 2.28–2.72 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with three equivalent BiS6 octahedra, a cornercorner with one CuS4 tetrahedra, edges with five BiS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–25°. There are a spread of Bi–S bond distances ranging from 2.67–3.12 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form distorted BiS6 octahedra that share corners with three equivalent BiS6 octahedra, a cornercorner with one CuS4 tetrahedra, edges with five BiS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–25°. There are a spread of Bi–S bond distances ranging from 2.67–3.27 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Cs1+ and four Bi3+ atoms to form distorted SCsBi4 square pyramids that share corners with eight SCs2CuBi3 octahedra, edges with four SCs2CuBi3 octahedra, and edges with two equivalent SCsBi4 square pyramids. The corner-sharing octahedra tilt angles range from 2–81°. In the second S2- site, S2- is bonded to two equivalent Cs1+, one Cu1+, and three Bi3+ atoms to form distorted SCs2CuBi3 octahedra that share corners with two equivalent SCs2CuBi3 octahedra, corners with six equivalent SCsBi4 square pyramids, edges with four SCs2CuBi3 octahedra, an edgeedge with one SCsBi4 square pyramid, and a faceface with one SCs2CuBi3 octahedra. The corner-sharing octahedral tilt angles are 68°. In the third S2- site, S2- is bonded to two equivalent Cs1+, one Cu1+, and three Bi3+ atoms to form distorted SCs2CuBi3 octahedra that share corners with two equivalent SCs2CuBi3 octahedra, corners with two equivalent SCsBi4 square pyramids, edges with four SCs2CuBi3 octahedra, edges with three equivalent SCsBi4 square pyramids, and a faceface with one SCs2CuBi3 octahedra. The corner-sharing octahedral tilt angles are 68°. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Cu1+, and two Bi3+ atoms.