Materials Data on CsCuBr3 by Materials Project

Abstract

CsCuBr3 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.63–4.34 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Br1- atoms to form distorted CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra and faces with eight equivalent CuBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 3.80–4.03 Å. Cu2+ is bonded to six Br1- atoms to form distorted CuBr6 octahedra that share corners with three equivalent CuBr6 octahedra, faces with four equivalent CsBr12 cuboctahedra, and a faceface with one CuBr6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Cu–Br bond distances ranging from 2.37–3.29 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to four Cs1+ and two equivalent Cu2+ atoms. In the second Br1- site, Br1- is bonded in a distorted linear geometry to four Cs1+ and two equivalent Cu2+ atoms. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to four Cs1+ and two equivalent Cu2+ atoms. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to four Cs1+ and two equivalent Cu2+ atoms.