Materials Data on Hg3(NO4)2 by Materials Project

Abstract

Hg3(NO4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Hg–O bond distances ranging from 2.11–2.94 Å. In the second Hg2+ site, Hg2+ is bonded to five O2- atoms to form distorted corner-sharing HgO5 trigonal bipyramids. There are a spread of Hg–O bond distances ranging from 2.09–2.78 Å. In the third Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Hg–O bond distances ranging from 2.12–2.96 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.27 Å) and one longer (1.28 Å) N–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one N5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Hg2+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Hg2+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Hg2+ atoms.