Materials Data on Hg2PO4 by Materials Project

Abstract

Hg2PO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Hg+1.50+ sites. In the first Hg+1.50+ site, Hg+1.50+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.19 Å) and one longer (2.60 Å) Hg–O bond lengths. In the second Hg+1.50+ site, Hg+1.50+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.26–2.49 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 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 two Hg+1.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Hg+1.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Hg+1.50+ and one P5+ atom.