Mg2TaN3 is Enargite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. Mg(1) is bonded to one N(2) and three equivalent N(1) atoms to form MgN4 tetrahedra that share corners with five equivalent Ta(1)N4 tetrahedra and corners with seven equivalent Mg(1)N4 tetrahedra. Ta(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form TaN4 tetrahedra that share corners with two equivalent Ta(1)N4 tetrahedra and corners with ten equivalent Mg(1)N4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded to three equivalent Mg(1) and one Ta(1) atom to form NMg3Ta tetrahedra that share corners with five equivalent N(2)Mg2Ta2 tetrahedra and corners with seven equivalent N(1)Mg3Ta tetrahedra. In the second N site, N(2) is bonded to two equivalent Mg(1) and two equivalent Ta(1) atoms to form NMg2Ta2 tetrahedra that share corners with two equivalent N(2)Mg2Ta2 tetrahedra and corners with ten equivalent N(1)Mg3Ta tetrahedra.
Mg2TaN3 is Enargite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. Mg(1) is bonded to one N(2) and three equivalent N(1) atoms to form MgN4 tetrahedra that share corners with five equivalent Ta(1)N4 tetrahedra and corners with seven equivalent Mg(1)N4 tetrahedra. The Mg(1)-N(2) bond length is 2.15 Å. There are two shorter (2.08 Å) and one longer (2.11 Å) Mg(1)-N(1) bond length. Ta(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form TaN4 tetrahedra that share corners with two equivalent Ta(1)N4 tetrahedra and corners with ten equivalent Mg(1)N4 tetrahedra. Both Ta(1)-N(1) bond lengths are 1.91 Å. There is one shorter (1.99 Å) and one longer (2.00 Å) Ta(1)-N(2) bond length. There are two inequivalent N sites. In the first N site, N(1) is bonded to three equivalent Mg(1) and one Ta(1) atom to form NMg3Ta tetrahedra that share corners with five equivalent N(2)Mg2Ta2 tetrahedra and corners with seven equivalent N(1)Mg3Ta tetrahedra. In the second N site, N(2) is bonded to two equivalent Mg(1) and two equivalent Ta(1) atoms to form NMg2Ta2 tetrahedra that share corners with two equivalent N(2)Mg2Ta2 tetrahedra and corners with ten equivalent N(1)Mg3Ta tetrahedra.