MgTaN2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. Mg(1) is bonded to six equivalent N(1) atoms to form MgN6 octahedra that share corners with two equivalent Ta(1)N6 octahedra, corners with four equivalent Mg(1)N6 octahedra, edges with four equivalent Mg(1)N6 octahedra, and edges with eight equivalent Ta(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Ta(1) is bonded to six N(1,1) atoms to form TaN6 octahedra that share corners with two equivalent Mg(1)N6 octahedra, corners with four equivalent Ta(1)N6 octahedra, edges with four equivalent Ta(1)N6 octahedra, and edges with eight equivalent Mg(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent N sites. In the first N site, N(1) is bonded to three equivalent Mg(1) and three equivalent Ta(1) atoms to form a mixture of edge and corner-sharing NMg3Ta3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second N site, N(1) is bonded to three equivalent Mg(1) and three equivalent Ta(1) atoms to form a mixture of edge and corner-sharing NMg3Ta3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°.
MgTaN2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. Mg(1) is bonded to six equivalent N(1) atoms to form MgN6 octahedra that share corners with two equivalent Ta(1)N6 octahedra, corners with four equivalent Mg(1)N6 octahedra, edges with four equivalent Mg(1)N6 octahedra, and edges with eight equivalent Ta(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are four shorter (2.16 Å) and two longer (2.20 Å) Mg(1)-N(1) bond lengths. Ta(1) is bonded to six N(1,1) atoms to form TaN6 octahedra that share corners with two equivalent Mg(1)N6 octahedra, corners with four equivalent Ta(1)N6 octahedra, edges with four equivalent Ta(1)N6 octahedra, and edges with eight equivalent Mg(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are four shorter (2.16 Å) and two longer (2.24 Å) Ta(1)-N(1,1) bond lengths. There are two inequivalent N sites. In the first N site, N(1) is bonded to three equivalent Mg(1) and three equivalent Ta(1) atoms to form a mixture of edge and corner-sharing NMg3Ta3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second N site, N(1) is bonded to three equivalent Mg(1) and three equivalent Ta(1) atoms to form a mixture of edge and corner-sharing NMg3Ta3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two shorter (2.16 Å) and one longer (2.20 Å) N(1)-Mg(1) bond length.