Materials Data on Ta2O3 by Materials Project

Abstract

Ta2O3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Ta–O bond distances ranging from 2.08–2.27 Å. In the second Ta3+ site, Ta3+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Ta–O bond distances ranging from 2.04–2.22 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ta3+ atoms. In the second O2- site, O2- is bonded in a distorted pentagonal planar geometry to five Ta3+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Ta3+ atoms.