Materials Data on Hg3TeO6 by Materials Project

Abstract

Hg3TeO6 is Skutterudite-derived structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Hg2+ is bonded in a distorted linear geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.08–2.89 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Te–O bond lengths are 1.98 Å. In the second Te6+ site, Te6+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Te–O bond lengths are 1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Hg2+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Hg2+ and one Te6+ atom.