Materials Data on HgTeO3 by Materials Project

Abstract

HgTeO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Hg–O bond distances ranging from 2.22–2.51 Å. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.12–2.87 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 6-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.80 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.45 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Hg2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Hg2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Hg2+ and two Te4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Hg2+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Hg2+ and two equivalent Te4+ atoms.