MgTa2N3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm 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 two equivalent Mg(1)N6 octahedra, corners with four equivalent Ta(1)N6 octahedra, edges with two equivalent Mg(1)N6 octahedra, and edges with ten equivalent Ta(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. Ta(1) is bonded to two equivalent N(1) and four equivalent N(2) 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 five equivalent Mg(1)N6 octahedra, and edges with seven equivalent Ta(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. 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 a mixture of corner and edge-sharing NMg2Ta4 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second N site, N(2) is bonded to two equivalent Mg(1) and four equivalent Ta(1) atoms to form a mixture of corner and edge-sharing NMg2Ta4 octahedra. The corner-sharing octahedral tilt angles range from 0-3°.
MgTa2N3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm 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 two equivalent Mg(1)N6 octahedra, corners with four equivalent Ta(1)N6 octahedra, edges with two equivalent Mg(1)N6 octahedra, and edges with ten equivalent Ta(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. Both Mg(1)-N(1) bond lengths are 2.17 Å. All Mg(1)-N(2) bond lengths are 2.16 Å. Ta(1) is bonded to two equivalent N(1) and four equivalent N(2) 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 five equivalent Mg(1)N6 octahedra, and edges with seven equivalent Ta(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. Both Ta(1)-N(1) bond lengths are 2.20 Å. There are two shorter (2.17 Å) and two longer (2.23 Å) Ta(1)-N(2) bond lengths. 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 a mixture of corner and edge-sharing NMg2Ta4 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second N site, N(2) is bonded to two equivalent Mg(1) and four equivalent Ta(1) atoms to form a mixture of corner and edge-sharing NMg2Ta4 octahedra. The corner-sharing octahedral tilt angles range from 0-3°.