Materials Data on Ta2O5 by Materials Project

Abstract

Ta2O5 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two Ta2O5 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.73–2.15 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form edge-sharing TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.96–2.08 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ta5+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ta5+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ta5+ atom.