Materials Data on ZrAl3N4 by Materials Project

Abstract

ZrAl3N4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Zr3+ is bonded to six N3- atoms to form ZrN6 octahedra that share corners with two equivalent ZrN6 octahedra, corners with four equivalent AlN6 octahedra, edges with two equivalent ZrN6 octahedra, and edges with ten AlN6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are two shorter (2.16 Å) and four longer (2.26 Å) Zr–N bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six N3- atoms to form AlN6 octahedra that share corners with six equivalent AlN6 octahedra, edges with four equivalent ZrN6 octahedra, and edges with eight AlN6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Al–N bond distances ranging from 2.06–2.19 Å. In the second Al3+ site, Al3+ is bonded to six N3- atoms to form AlN6 octahedra that share corners with two equivalent AlN6 octahedra, corners with four equivalent ZrN6 octahedra, edges with two equivalent ZrN6 octahedra, and edges with ten AlN6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are four shorter (1.99 Å) and two longer (2.16 Å) Al–N bond lengths. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to six Al3+ atoms to form a mixture of edge and corner-sharing NAl6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second N3- site, N3- is bonded to two equivalent Zr3+ and four Al3+ atoms to form NZr2Al4 octahedra that share corners with six equivalent NZr2Al4 octahedra and edges with twelve NAl6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third N3- site, N3- is bonded to two equivalent Zr3+ and four equivalent Al3+ atoms to form a mixture of edge and corner-sharing NZr2Al4 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.