Materials Data on TeO2 by Materials Project

Abstract

TeO2 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of one TeO2 ribbon oriented in the (0, 1, 0) direction. there are two inequivalent Te4+ sites. In the first 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 1.90–2.30 Å. In the second Te4+ site, Te4+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing TeO5 trigonal bipyramids. There are a spread of Te–O bond distances ranging from 2.07–2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Te4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Te4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Te4+ atoms.