Materials Data on TaO2 by Materials Project

Abstract

TaO2 crystallizes in the tetragonal I4_1/a space group. The structure is one-dimensional and consists of four TaO2 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent Ta4+ sites. In the first Ta4+ site, Ta4+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Ta–O bond distances ranging from 1.88–2.20 Å. In the second Ta4+ site, Ta4+ is bonded to five O2- atoms to form distorted corner-sharing TaO5 square pyramids. There are a spread of Ta–O bond distances ranging from 1.93–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two Ta4+ atoms. In the third O2- site, O2- is bonded in an L-shaped geometry to two Ta4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ta4+ atoms.