Materials Data on P3Pb5O13 by Materials Project

Abstract

Pb5P3O13 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Pb+2.40+ sites. In the first Pb+2.40+ site, Pb+2.40+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.63–2.97 Å. In the second Pb+2.40+ site, Pb+2.40+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.92 Å. P+4.67+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Pb+2.40+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom.