Materials Data on Hg9(PO4)4 by Materials Project

Abstract

Hg9(PO4)4 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.19–2.67 Å. In the second Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.25–2.53 Å. In the third Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.31–2.52 Å. There are two inequivalent P+3.50+ sites. In the first P+3.50+ site, P+3.50+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P+3.50+ site, P+3.50+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.52 Å) and three longer (1.59 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Hg2+ and one P+3.50+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Hg2+ and one P+3.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P+3.50+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Hg2+ and one P+3.50+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Hg2+ and one P+3.50+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one P+3.50+ atom.