Materials Data on CaPbI6 by Materials Project

Abstract

CaPbI6 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ca2+ is bonded to five I1- atoms to form distorted CaI5 square pyramids that share corners with two equivalent PbI5 square pyramids, an edgeedge with one CaI5 square pyramid, and a faceface with one PbI5 square pyramid. There are a spread of Ca–I bond distances ranging from 3.05–3.20 Å. Pb4+ is bonded to five I1- atoms to form PbI5 square pyramids that share corners with two equivalent CaI5 square pyramids, corners with two equivalent PbI5 square pyramids, and a faceface with one CaI5 square pyramid. There are a spread of Pb–I bond distances ranging from 2.98–3.35 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to one Ca2+ and one I1- atom. The I–I bond length is 2.93 Å. In the second I1- site, I1- is bonded in a distorted L-shaped geometry to one Ca2+ and one Pb4+ atom. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and one Pb4+ atom. In the fourth I1- site, I1- is bonded in a distorted linear geometry to two I1- atoms. The I–I bond length is 2.92 Å. In the fifth I1- site, I1- is bonded in a 2-coordinate geometry to one Pb4+ and one I1- atom. In the sixth I1- site, I1- is bonded in a 1-coordinate geometry to one Ca2+ and two equivalent Pb4+ atoms.