Materials Data on BPb2O3F by Materials Project

Abstract

Pb2BO3F crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. Pb2+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Pb–O bond distances ranging from 2.30–2.48 Å. There are one shorter (2.56 Å) and one longer (2.85 Å) Pb–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Pb2+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Pb2+ atoms. In the second F1- site, F1- is bonded in an octahedral geometry to six equivalent Pb2+ atoms.