Materials Data on Pb4C(Cl3O2)2 by Materials Project

Abstract

Pb4C(O2Cl3)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Pb+2.50+ sites. In the first Pb+2.50+ site, Pb+2.50+ is bonded in a 2-coordinate geometry to two equivalent O2- and seven Cl1- atoms. There are one shorter (2.43 Å) and one longer (2.44 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 3.06–3.16 Å. In the second Pb+2.50+ site, Pb+2.50+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.89–3.25 Å. In the third Pb+2.50+ site, Pb+2.50+ is bonded in a 8-coordinate geometry to three O2- and five Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.50–2.63 Å. There are a spread of Pb–Cl bond distances ranging from 2.99–3.29 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.32 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb+2.50+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb+2.50+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Pb+2.50+ and two equivalent Cl1- atoms. Both O–Cl bond lengths are 2.96 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pb+2.50+ atoms. In the second Cl1- site, Cl1- is bonded to four Pb+2.50+ atoms to form distorted corner-sharing ClPb4 tetrahedra. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb+2.50+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Pb+2.50+ and one O2- atom.