Materials Data on TeO3 by Materials Project

Abstract

TeO3 crystallizes in the hexagonal P6_3cm space group. The structure is two-dimensional and consists of two TeO3 sheets oriented in the (0, 0, 1) direction. Te6+ is bonded to five O2- atoms to form corner-sharing TeO5 trigonal bipyramids. There are a spread of Te–O bond distances ranging from 1.80–2.20 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Te6+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Te6+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Te6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Te6+ atom.