Materials Data on HgI2 by Materials Project

Abstract

HgI2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of two HgI2 frameworks. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four I1- atoms to form corner-sharing HgI4 tetrahedra. There are a spread of Hg–I bond distances ranging from 2.86–2.88 Å. In the second Hg2+ site, Hg2+ is bonded to four I1- atoms to form corner-sharing HgI4 tetrahedra. There are a spread of Hg–I bond distances ranging from 2.86–2.88 Å. In the third Hg2+ site, Hg2+ is bonded to four I1- atoms to form corner-sharing HgI4 tetrahedra. There are a spread of Hg–I bond distances ranging from 2.86–2.88 Å. In the fourth Hg2+ site, Hg2+ is bonded to four I1- atoms to form corner-sharing HgI4 tetrahedra. There are a spread of Hg–I bond distances ranging from 2.86–2.88 Å. There are eight inequivalent I1- sites. In the first I1- site, I1- is bonded in a water-like geometry to two Hg2+ atoms. In the second I1- site, I1- is bonded in a water-like geometry to two Hg2+ atoms. In the third I1- site, I1- is bonded in a water-like geometry to two Hg2+ atoms. In the fourth I1- site, I1- is bonded in a water-like geometry to two Hg2+ atoms. In the fifth I1- site, I1- is bonded in a water-like geometry to two Hg2+ atoms. In the sixth I1- site, I1- is bonded in a water-like geometry to two Hg2+ atoms. In the seventh I1- site, I1- is bonded in a water-like geometry to two Hg2+ atoms. In the eighth I1- site, I1- is bonded in a water-like geometry to two Hg2+ atoms.