Materials Data on Hg(TeO3)2 by Materials Project

Abstract

Hg(TeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Hg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Hg–O bond distances ranging from 2.25–2.55 Å. There are two inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing TeO5 trigonal bipyramids. There are a spread of Te–O bond distances ranging from 1.87–2.05 Å. In the second Te5+ site, Te5+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing TeO5 square pyramids. There are a spread of Te–O bond distances ranging from 1.85–2.53 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Hg2+ and two Te5+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Hg2+ and one Te5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Hg2+ and two Te5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Hg2+ and two Te5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hg2+ and one Te5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Te5+ atoms.