Materials Data on CsPbI3 by Materials Project

Abstract

CsPbI3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Cs–I bond distances ranging from 3.98–4.36 Å. Pb2+ is bonded to six I1- atoms to form edge-sharing PbI6 octahedra. There are a spread of Pb–I bond distances ranging from 3.11–3.45 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Pb2+ atoms. In the second I1- site, I1- is bonded to two equivalent Cs1+ and three equivalent Pb2+ atoms to form distorted ICs2Pb3 trigonal bipyramids that share corners with three equivalent ICs4Pb square pyramids, corners with four equivalent ICs2Pb3 trigonal bipyramids, edges with four equivalent ICs4Pb square pyramids, and edges with two equivalent ICs2Pb3 trigonal bipyramids. In the third I1- site, I1- is bonded to four equivalent Cs1+ and one Pb2+ atom to form distorted ICs4Pb square pyramids that share corners with four equivalent ICs4Pb square pyramids, corners with three equivalent ICs2Pb3 trigonal bipyramids, edges with four equivalent ICs4Pb square pyramids, and edges with four equivalent ICs2Pb3 trigonal bipyramids.