Materials Data on TaO2 by Materials Project

Abstract

TaO2 is beta Vanadium nitride-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are two inequivalent Ta4+ sites. In the first Ta4+ site, Ta4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 32–57°. There are a spread of Ta–O bond distances ranging from 1.97–2.18 Å. In the second Ta4+ site, Ta4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 32–57°. There are a spread of Ta–O bond distances ranging from 1.97–2.15 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 distorted trigonal planar geometry to three Ta4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta4+ atoms.