Materials Data on Ta3N5 by Materials Project

Abstract

Ta3N5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing TaN6 octahedra. The corner-sharing octahedra tilt angles range from 23–38°. There are a spread of Ta–N bond distances ranging from 2.06–2.15 Å. In the second Ta5+ site, Ta5+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing TaN6 octahedra. The corner-sharing octahedra tilt angles range from 23–57°. There are a spread of Ta–N bond distances ranging from 1.96–2.27 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted T-shaped geometry to three Ta5+ atoms. In the second N3- site, N3- is bonded to four Ta5+ atoms to form a mixture of distorted edge and corner-sharing NTa4 trigonal pyramids. In the third N3- site, N3- is bonded in a distorted see-saw-like geometry to four Ta5+ atoms.