Materials Data on Ta5N6 by Materials Project

Abstract

Ta5N6 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ta+3.60+ sites. In the first Ta+3.60+ site, Ta+3.60+ is bonded to six equivalent N3- atoms to form a mixture of distorted edge and corner-sharing TaN6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 3°. There are four shorter (2.19 Å) and two longer (2.21 Å) Ta–N bond lengths. In the second Ta+3.60+ site, Ta+3.60+ is bonded to six equivalent N3- atoms to form a mixture of edge and corner-sharing TaN6 octahedra. All Ta–N bond lengths are 2.15 Å. N3- is bonded to five Ta+3.60+ atoms to form a mixture of edge, face, and corner-sharing NTa5 square pyramids.