Materials Data on MgTaN2 by Materials Project

Abstract

MgTaN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg2+ is bonded to six N3- atoms to form MgN6 octahedra that share corners with six equivalent MgN6 octahedra, edges with four equivalent MgN6 octahedra, and edges with eight equivalent TaN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.15 Å) and four longer (2.19 Å) Mg–N bond lengths. Ta4+ is bonded to six N3- atoms to form TaN6 octahedra that share corners with six equivalent TaN6 octahedra, edges with four equivalent TaN6 octahedra, and edges with eight equivalent MgN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.15 Å) and four longer (2.19 Å) Ta–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Mg2+ and four equivalent Ta4+ atoms to form a mixture of edge and corner-sharing NMg2Ta4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to four equivalent Mg2+ and two equivalent Ta4+ atoms to form NMg4Ta2 octahedra that share corners with six equivalent NMg4Ta2 octahedra and edges with twelve NMg2Ta4 octahedra. The corner-sharing octahedral tilt angles are 0°.