Materials Data on Zn2Hg2H3(SeO5)2 by Materials Project

Abstract

Hg2Zn2H3(SeO5)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Hg+1.50+ sites. In the first Hg+1.50+ site, Hg+1.50+ is bonded in a distorted linear geometry to two O2- atoms. There are one shorter (2.13 Å) and one longer (2.15 Å) Hg–O bond lengths. In the second Hg+1.50+ site, Hg+1.50+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.18–3.08 Å. Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with three equivalent SeO4 tetrahedra and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.06–2.11 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one H1+ and one O2- atom. The H–H bond length is 1.01 Å. The H–O bond length is 1.22 Å. In the second H1+ site, H1+ is bonded in a water-like geometry to two equivalent H1+ atoms. Se5+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent ZnO5 trigonal bipyramids. There are a spread of Se–O bond distances ranging from 1.68–1.72 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Hg+1.50+ and two equivalent Zn2+ atoms to form a mixture of edge and corner-sharing OZn2Hg2 tetrahedra. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one Se5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Hg+1.50+, one Zn2+, and one Se5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and one Se5+ atom. In the fifth O2- site, O2- is bonded to two Hg+1.50+ and two equivalent Zn2+ atoms to form a mixture of edge and corner-sharing OZn2Hg2 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg+1.50+, one H1+, and one Se5+ atom.