Materials Data on Hg9(AsO4)4 by Materials Project

Abstract

Hg9(AsO4)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 4-coordinate geometry to four O2- atoms. There are a spread of Hg–O bond distances ranging from 2.21–2.87 Å. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Hg–O bond distances ranging from 2.27–2.92 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 2.27–2.60 Å. There are two inequivalent As+3.50+ sites. In the first As+3.50+ site, As+3.50+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. In the second As+3.50+ site, As+3.50+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.70 Å) and three longer (1.75 Å) As–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one As+3.50+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one As+3.50+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Hg2+ and one As+3.50+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one As+3.50+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one As+3.50+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Hg2+ and one As+3.50+ atom.