Materials Data on PHPbO4 by Materials Project

Abstract

PbHPO4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–2.91 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.59 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.13 Å) and one longer (1.29 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Pb2+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Pb2+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one P5+ atom.