Materials Data on RbPbI3O2 by Materials Project

Abstract

RbPbO2I3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb is bonded in a 2-coordinate geometry to two equivalent O and seven I atoms. Both Rb–O bond lengths are 3.34 Å. There are a spread of Rb–I bond distances ranging from 3.69–4.07 Å. Pb is bonded to six I atoms to form edge-sharing PbI6 octahedra. There are a spread of Pb–I bond distances ranging from 3.16–3.40 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Rb and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. There are three inequivalent I sites. In the first I site, I is bonded to four equivalent Rb and one Pb atom to form IRb4Pb square pyramids that share corners with four equivalent IRb4Pb square pyramids, corners with two equivalent IRb2Pb2 trigonal pyramids, edges with four equivalent IRb4Pb square pyramids, and edges with four equivalent IRb2Pb2 trigonal pyramids. In the second I site, I is bonded in a rectangular see-saw-like geometry to one Rb and three equivalent Pb atoms. In the third I site, I is bonded to two equivalent Rb and two equivalent Pb atoms to form IRb2Pb2 trigonal pyramids that share corners with two equivalent IRb4Pb square pyramids, corners with four equivalent IRb2Pb2 trigonal pyramids, and edges with four equivalent IRb4Pb square pyramids.