Materials Data on B3Pb6O10F by Materials Project

Abstract

B3Pb6O10F crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.44 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.29–2.65 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.35–3.14 Å. In the third Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.34–3.04 Å. In the fourth Pb2+ site, Pb2+ is bonded to four O2- and one F1- atom to form distorted edge-sharing PbO4F square pyramids. There are a spread of Pb–O bond distances ranging from 2.28–2.78 Å. The Pb–F bond length is 2.43 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to four Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms. F1- is bonded in an L-shaped geometry to two equivalent Pb2+ atoms.