Materials Data on Ta2O5 by Materials Project

Abstract

Ta2O5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–35°. There are a spread of Ta–O bond distances ranging from 1.92–2.23 Å. In the second Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ta–O bond distances ranging from 1.91–2.56 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 13–32°. There are a spread of Ta–O bond distances ranging from 1.93–2.17 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Ta5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms.