Materials Data on Pb2CO3F2 by Materials Project

Abstract

Pb2CO3F2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Pb2+ is bonded in a 9-coordinate geometry to five O2- and four equivalent F1- atoms. There are a spread of Pb–O bond distances ranging from 2.57–3.06 Å. There are a spread of Pb–F bond distances ranging from 2.47–2.76 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four equivalent Pb2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Pb2+ and one C4+ atom. F1- is bonded in a 4-coordinate geometry to four equivalent Pb2+ atoms.