Materials Data on CuPb2I3O2 by Materials Project

Abstract

CuI3(PbO)2 crystallizes in the orthorhombic Fddd space group. The structure is zero-dimensional and consists of sixteen CuI3 clusters and sixteen PbO clusters. In each CuI3 cluster, there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four I1- atoms to form edge-sharing CuI4 tetrahedra. There are two shorter (2.57 Å) and two longer (2.58 Å) Cu–I bond lengths. In the second Cu1+ site, Cu1+ is bonded to four I1- atoms to form edge-sharing CuI4 tetrahedra. There are two shorter (2.57 Å) and two longer (2.62 Å) Cu–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Cu1+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Cu1+ atom. In the third I1- site, I1- is bonded in a 4-coordinate geometry to two Cu1+ atoms. In each PbO cluster, there are two inequivalent Pb3+ sites. In the first Pb3+ site, Pb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.29 Å) and one longer (2.30 Å) Pb–O bond lengths. In the second Pb3+ site, Pb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.27–2.29 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Pb3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Pb3+ atoms.