Materials Data on B2Mo(PbO2)6 by Materials Project

Abstract

MoB2(PbO2)6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.79 Å) and two longer (1.82 Å) Mo–O bond length. 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 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–2.95 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.21–2.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to four Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and three Pb2+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ and two equivalent Pb2+ atoms.