Ba3(TaN2)2 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to two equivalent N(2) and three equivalent N(1) atoms. In the second Ba site, Ba(2) is bonded in a distorted hexagonal planar geometry to two equivalent N(1) and four equivalent N(2) atoms. Ta(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form a mixture of distorted corner and edge-sharing TaN4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(1), and two equivalent Ta(1) atoms. In the second N site, N(2) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Ta(1) atoms.
Ba3(TaN2)2 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to two equivalent N(2) and three equivalent N(1) atoms. Both Ba(1)-N(2) bond lengths are 3.03 Å. There are a spread of Ba(1)-N(1) bond distances ranging from 2.81-3.13 Å. In the second Ba site, Ba(2) is bonded in a distorted hexagonal planar geometry to two equivalent N(1) and four equivalent N(2) atoms. Both Ba(2)-N(1) bond lengths are 3.35 Å. All Ba(2)-N(2) bond lengths are 3.13 Å. Ta(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form a mixture of distorted corner and edge-sharing TaN4 tetrahedra. There is one shorter (1.98 Å) and one longer (2.11 Å) Ta(1)-N(1) bond length. Both Ta(1)-N(2) bond lengths are 1.98 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(1), and two equivalent Ta(1) atoms. In the second N site, N(2) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Ta(1) atoms.