Materials Data on B2Pb4O7 by Materials Project

Abstract

Pb4O(BO3)2 crystallizes in the orthorhombic Aea2 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 (1.39 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.42 Å) B–O bond length. There are four inequivalent Pb2+ sites. In the first 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 2.31–3.11 Å. In the second Pb2+ site, Pb2+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.32–2.63 Å. In the third Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–2.36 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.24–2.31 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb2+ atoms. In the second O2- site, O2- is bonded to four Pb2+ atoms to form distorted edge-sharing OPb4 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb2+ atoms. In the seventh O2- site, O2- is bonded to four Pb2+ atoms to form edge-sharing OPb4 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms.