Materials Data on Ta4N3 by Materials Project

Abstract

Ta4N3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a square co-planar geometry to four N atoms. There are two shorter (2.16 Å) and two longer (2.20 Å) Ta–N bond lengths. In the second Ta site, Ta is bonded to five N atoms to form a mixture of corner and edge-sharing TaN5 square pyramids. There are four shorter (2.21 Å) and one longer (2.27 Å) Ta–N bond lengths. There are two inequivalent N sites. In the first N site, N is bonded to six Ta atoms to form a mixture of corner and edge-sharing NTa6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second N site, N is bonded to six Ta atoms to form a mixture of corner and edge-sharing NTa6 octahedra. The corner-sharing octahedral tilt angles are 0°.