Materials Data on Li2PbO3 by Materials Project

Abstract

Li2PbO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.12 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.43 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.94 Å) and two longer (2.20 Å) Li–O bond lengths. There are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.25–2.63 Å. In the second Pb4+ site, Pb4+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.14–2.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Pb4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and three Pb4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+ and two Pb4+ atoms.