Materials Data on Hg4AsI5 by Materials Project

Abstract

Hg4AsI5 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Hg4AsI5 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to one As3- and five I1- atoms to form a mixture of distorted edge, face, and corner-sharing HgAsI5 octahedra. The corner-sharing octahedra tilt angles range from 35–52°. The Hg–As bond length is 2.57 Å. There are a spread of Hg–I bond distances ranging from 2.70–3.74 Å. In the second Hg2+ site, Hg2+ is bonded to one As3- and five I1- atoms to form a mixture of distorted edge, face, and corner-sharing HgAsI5 octahedra. The corner-sharing octahedra tilt angles range from 35–53°. The Hg–As bond length is 2.57 Å. There are a spread of Hg–I bond distances ranging from 2.70–3.67 Å. In the third Hg2+ site, Hg2+ is bonded to one As3- and five I1- atoms to form a mixture of distorted edge, face, and corner-sharing HgAsI5 octahedra. The corner-sharing octahedra tilt angles range from 37–53°. The Hg–As bond length is 2.57 Å. There are a spread of Hg–I bond distances ranging from 2.70–3.69 Å. As3- is bonded in a tetrahedral geometry to four Hg2+ atoms. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to three Hg2+ atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to three Hg2+ atoms. In the third I1- site, I1- is bonded in a 1-coordinate geometry to three Hg2+ atoms. In the fourth I1- site, I1- is bonded in a 8-coordinate geometry to eight Hg2+ atoms.