Materials Data on HfV2N3 by Materials Project

Abstract

HfV2N3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Hf4+ is bonded to six N3- atoms to form HfN6 octahedra that share corners with two equivalent HfN6 octahedra, corners with four equivalent VN6 octahedra, edges with two equivalent HfN6 octahedra, and edges with ten equivalent VN6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.13 Å) and four longer (2.18 Å) Hf–N bond lengths. V+2.50+ is bonded to six N3- atoms to form VN6 octahedra that share corners with two equivalent HfN6 octahedra, corners with four equivalent VN6 octahedra, edges with five equivalent HfN6 octahedra, and edges with seven equivalent VN6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of V–N bond distances ranging from 2.05–2.26 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Hf4+ and four equivalent V+2.50+ atoms to form a mixture of edge and corner-sharing NHf2V4 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second N3- site, N3- is bonded to two equivalent Hf4+ and four equivalent V+2.50+ atoms to form a mixture of edge and corner-sharing NHf2V4 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.