Materials Data on ZnHgAsHO5 by Materials Project

Abstract

HgZnAsHO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hg2+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Hg–O bond distances ranging from 2.17–2.74 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.06–2.19 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Hg2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+, two equivalent Zn2+, and one H1+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Hg2+, two equivalent Zn2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Hg2+, one Zn2+, and one As5+ atom.