Materials Data on CsPbBr3 by Materials Project

Abstract

CsPbBr3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.76–4.01 Å. Pb2+ is bonded to six Br1- atoms to form edge-sharing PbBr6 octahedra. There are a spread of Pb–Br bond distances ranging from 2.89–3.30 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to two equivalent Cs1+ and three equivalent Pb2+ atoms to form a mixture of distorted edge and corner-sharing BrCs2Pb3 trigonal bipyramids. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to four equivalent Cs1+ and one Pb2+ atom. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Pb2+ atoms.