Materials Data on Hg2TeO5 by Materials Project

Abstract

Hg2TeO5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Hg–O bond distances ranging from 2.10–2.86 Å. In the second Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.19–2.83 Å. Te6+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Te–O bond distances ranging from 1.92–2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Hg2+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Hg2+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Te6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Hg2+ and one Te6+ atom.