Materials Data on TeO2 by Materials Project

Abstract

TeO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.99 Å. In the second Te4+ site, Te4+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.50 Å. In the third Te4+ site, Te4+ is bonded to five O2- atoms to form edge-sharing TeO5 square pyramids. There are a spread of Te–O bond distances ranging from 1.93–2.16 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Te4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to three Te4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Te4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Te4+ atoms.