Materials Data on KPbI3 by Materials Project

Abstract

KPbI3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.80–4.01 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 3.12–3.35 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a rectangular see-saw-like geometry to one K1+ and three equivalent Pb2+ atoms. In the second I1- site, I1- is bonded to three equivalent K1+ and two equivalent Pb2+ atoms to form distorted IK3Pb2 trigonal bipyramids that share corners with six equivalent IK4Pb square pyramids, edges with four equivalent IK4Pb square pyramids, and edges with four equivalent IK3Pb2 trigonal bipyramids. In the third I1- site, I1- is bonded to four equivalent K1+ and one Pb2+ atom to form distorted IK4Pb square pyramids that share corners with four equivalent IK4Pb square pyramids, corners with six equivalent IK3Pb2 trigonal bipyramids, edges with four equivalent IK4Pb square pyramids, and edges with four equivalent IK3Pb2 trigonal bipyramids.