Materials Data on ZrAlN2 by Materials Project

Abstract

ZrAlN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Zr3+ is bonded to six N3- atoms to form ZrN6 octahedra that share corners with six equivalent ZrN6 octahedra, edges with four equivalent ZrN6 octahedra, and edges with eight equivalent AlN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.22 Å) and two longer (2.24 Å) Zr–N bond lengths. Al3+ is bonded to six N3- atoms to form AlN6 octahedra that share corners with six equivalent AlN6 octahedra, edges with four equivalent AlN6 octahedra, and edges with eight equivalent ZrN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.22 Å) and two longer (2.24 Å) Al–N bond lengths. There are two inequivalent N3- sites. In the first 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 octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to four equivalent Zr3+ and two equivalent Al3+ atoms to form NZr4Al2 octahedra that share corners with six equivalent NZr4Al2 octahedra and edges with twelve NZr2Al4 octahedra. The corner-sharing octahedral tilt angles are 0°.