Materials Data on BPb3O4F by Materials Project

Abstract

Pb3OBO3F crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to three O2- and two equivalent F1- atoms. There are a spread of Pb–O bond distances ranging from 2.20–2.47 Å. There are one shorter (2.61 Å) and one longer (3.02 Å) Pb–F bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Pb–O bond distances ranging from 2.43–3.04 Å. The Pb–F bond length is 3.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb2+ atoms to form distorted corner-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Pb2+ atoms. F1- is bonded in a 5-coordinate geometry to five Pb2+ atoms.