Materials Data on KH4PbI3O2 by Materials Project

Abstract

KPbH2OI3H2O crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of four water molecules and one KPbH2OI3 framework. In the KPbH2OI3 framework, K1+ is bonded in a 2-coordinate geometry to two equivalent O2- and six I1- atoms. Both K–O bond lengths are 2.86 Å. There are a spread of K–I bond distances ranging from 3.72–4.08 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 3.07–3.50 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted water-like geometry to two equivalent K1+ and two H1+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded to four equivalent K1+ and one Pb2+ atom to form a mixture of distorted edge and corner-sharing IK4Pb square pyramids. In the second I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and three equivalent Pb2+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Pb2+ atoms.