Materials Data on CaPbI4 by Materials Project

Abstract

CaPbI4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with eight equivalent PbI6 octahedra and edges with two equivalent CaI6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are four shorter (3.15 Å) and two longer (3.18 Å) Ca–I bond lengths. Pb2+ is bonded to six I1- atoms to form PbI6 octahedra that share corners with eight equivalent CaI6 octahedra and edges with two equivalent PbI6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are four shorter (3.24 Å) and two longer (3.27 Å) Pb–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Pb2+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Pb2+ atom.