Materials Data on CaPbI4 by Materials Project

Abstract

CaPbI4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded to five I1- atoms to form distorted CaI5 trigonal bipyramids that share a cornercorner with one PbI6 pentagonal pyramid, edges with three equivalent PbI6 pentagonal pyramids, and an edgeedge with one CaI5 trigonal bipyramid. There are a spread of Ca–I bond distances ranging from 3.09–3.19 Å. Pb2+ is bonded to six I1- atoms to form distorted PbI6 pentagonal pyramids that share corners with two equivalent PbI6 pentagonal pyramids, a cornercorner with one CaI5 trigonal bipyramid, an edgeedge with one PbI6 pentagonal pyramid, and edges with three equivalent CaI5 trigonal bipyramids. There are a spread of Pb–I bond distances ranging from 3.16–3.39 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to one Ca2+ and two equivalent Pb2+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and one Pb2+ atom. In the third I1- site, I1- is bonded in a distorted water-like geometry to one Ca2+ and one Pb2+ atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Pb2+ atoms.