Materials Data on Hg3AsO4 by Materials Project

Abstract

Hg3AsO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Hg3AsO4 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Hg2+ sites. In the first 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 2.22–2.67 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 2.23–2.76 Å. In the third 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 2.23–2.77 Å. 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 four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Hg2+ and one As2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one As2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one As2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Hg2+ and one As2+ atom.