Materials Data on Pb3I2(Cl2O3)2 by Materials Project

Abstract

Pb3I2(O3Cl2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded in a 6-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (2.50 Å) and two longer (2.76 Å) Pb–O bond lengths. Both Pb–Cl bond lengths are 2.96 Å. In the second Pb4+ site, Pb4+ is bonded in a 1-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.61–2.86 Å. There are a spread of Pb–Cl bond distances ranging from 2.91–3.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Pb4+ and one I2+ atom. The O–I bond length is 1.83 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pb4+ and one I2+ atom. The O–I bond length is 1.84 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Pb4+ and one I2+ atom. The O–I bond length is 1.85 Å. I2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Pb4+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pb4+ atoms.