Materials Data on Ta2N3 by Materials Project

Abstract

Ta2N3 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ta+4.50+ sites. In the first Ta+4.50+ site, Ta+4.50+ is bonded to seven N3- atoms to form a mixture of distorted edge and corner-sharing TaN7 pentagonal bipyramids. There are a spread of Ta–N bond distances ranging from 2.12–2.21 Å. In the second Ta+4.50+ site, Ta+4.50+ is bonded in a 7-coordinate geometry to eight N3- atoms. There are a spread of Ta–N bond distances ranging from 2.18–2.60 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ta+4.50+ atoms to form a mixture of distorted edge and corner-sharing NTa5 trigonal bipyramids. In the second N3- site, N3- is bonded to five Ta+4.50+ atoms to form a mixture of distorted edge and corner-sharing NTa5 square pyramids. In the third N3- site, N3- is bonded in a 4-coordinate geometry to five Ta+4.50+ atoms.