Materials Data on Hf4N3 by Materials Project

Abstract

Hf4N3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to five N atoms to form a mixture of edge and corner-sharing HfN5 square pyramids. There are one shorter (2.18 Å) and four longer (2.27 Å) Hf–N bond lengths. In the second Hf site, Hf is bonded in a square co-planar geometry to four N atoms. There are two shorter (2.27 Å) and two longer (2.28 Å) Hf–N bond lengths. There are two inequivalent N sites. In the first N site, N is bonded to six Hf atoms to form a mixture of edge and corner-sharing NHf6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N site, N is bonded to six Hf atoms to form a mixture of edge and corner-sharing NHf6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.