MgTaN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. Mg(1) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form MgN6 octahedra that share corners with six 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 octahedra are not tilted. Ta(1) is bonded to two equivalent N(2) and four equivalent N(1) atoms to form TaN6 octahedra that share corners with six 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 octahedra are not tilted. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Mg(1) and four equivalent Ta(1) atoms to form NMg2Ta4 octahedra that share corners with six equivalent N(1)Mg2Ta4 octahedra, edges with four equivalent N(1)Mg2Ta4 octahedra, and edges with eight equivalent N(2)Mg4Ta2 octahedra. The corner-sharing octahedra are not tilted. In the second N site, N(2) is bonded to four equivalent Mg(1) and two equivalent Ta(1) atoms to form NMg4Ta2 octahedra that share corners with six equivalent N(2)Mg4Ta2 octahedra, edges with four equivalent N(2)Mg4Ta2 octahedra, and edges with eight equivalent N(1)Mg2Ta4 octahedra. The corner-sharing octahedra are not tilted.
MgTaN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. Mg(1) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form MgN6 octahedra that share corners with six 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 octahedra are not tilted. Both Mg(1)-N(1) bond lengths are 2.15 Å. All Mg(1)-N(2) bond lengths are 2.19 Å. Ta(1) is bonded to two equivalent N(2) and four equivalent N(1) atoms to form TaN6 octahedra that share corners with six 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 octahedra are not tilted. Both Ta(1)-N(2) bond lengths are 2.15 Å. All Ta(1)-N(1) bond lengths are 2.19 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Mg(1) and four equivalent Ta(1) atoms to form NMg2Ta4 octahedra that share corners with six equivalent N(1)Mg2Ta4 octahedra, edges with four equivalent N(1)Mg2Ta4 octahedra, and edges with eight equivalent N(2)Mg4Ta2 octahedra. The corner-sharing octahedra are not tilted. In the second N site, N(2) is bonded to four equivalent Mg(1) and two equivalent Ta(1) atoms to form NMg4Ta2 octahedra that share corners with six equivalent N(2)Mg4Ta2 octahedra, edges with four equivalent N(2)Mg4Ta2 octahedra, and edges with eight equivalent N(1)Mg2Ta4 octahedra. The corner-sharing octahedra are not tilted.