Materials Data on Hg3AsO4 by Materials Project

Abstract

Hg3AsO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (2.20 Å) and one longer (2.76 Å) Hg–O bond lengths. 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 2.23–2.68 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 2.29–2.56 Å. In the fourth Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (2.19 Å) and one longer (2.69 Å) Hg–O bond lengths. In the fifth 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 2.33–2.76 Å. In the sixth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.25–2.80 Å. There are two inequivalent As2+ sites. In the first As2+ site, As2+ 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 As2+ site, As2+ 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. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one As2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Hg2+ and one As2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Hg2+ and one As2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Hg2+ and one As2+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Hg2+ and one As2+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Hg2+ and one As2+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Hg2+ and one As2+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Hg2+ and one As2+ atom.