Materials Data on MgTaN2 by Materials Project

Abstract

MgTaN2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Mg2+ is bonded to six N3- atoms to form MgN6 octahedra that share corners with two equivalent TaN6 octahedra, corners with four equivalent MgN6 octahedra, edges with four equivalent MgN6 octahedra, and edges with eight equivalent TaN6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.16 Å) and two longer (2.20 Å) Mg–N bond lengths. Ta4+ is bonded to six N3- atoms to form TaN6 octahedra that share corners with two equivalent MgN6 octahedra, corners with four equivalent TaN6 octahedra, edges with four equivalent TaN6 octahedra, and edges with eight equivalent MgN6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.16 Å) and two longer (2.24 Å) Ta–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Mg2+ and three equivalent Ta4+ atoms to form a mixture of edge and corner-sharing NMg3Ta3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second N3- site, N3- is bonded to three equivalent Mg2+ and three equivalent Ta4+ atoms to form a mixture of edge and corner-sharing NMg3Ta3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.