Materials Data on PbClF by Materials Project

Abstract

PbFCl crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted linear geometry to four Cl1- and two equivalent F1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.96–3.01 Å. There are one shorter (2.34 Å) and one longer (2.41 Å) Pb–F bond lengths. In the second Pb2+ site, Pb2+ is bonded in a distorted linear geometry to four Cl1- and two equivalent F1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.95–3.01 Å. There are one shorter (2.34 Å) and one longer (2.41 Å) Pb–F bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 8-coordinate geometry to four Pb2+ and four F1- atoms. There are a spread of Cl–F bond distances ranging from 3.34–3.47 Å. In the second Cl1- site, Cl1- is bonded in a 8-coordinate geometry to four Pb2+ and four F1- atoms. There are a spread of Cl–F bond distances ranging from 3.35–3.46 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Pb2+ and four Cl1- atoms. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Pb2+ and four Cl1- atoms.