Ba3Sc2N4 crystallizes in the orthorhombic Pnna space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 4-coordinate geometry to one N(1) and three equivalent N(2) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to two equivalent N(2) and four equivalent N(1) atoms. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form edge-sharing ScN4 tetrahedra. In the second Sc site, Sc(2) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted edge-sharing ScN4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), one Sc(1), and one Sc(2) atom. In the second N site, N(2) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(1), one Sc(1), and one Sc(2) atom.
Ba3Sc2N4 crystallizes in the orthorhombic Pnna space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 4-coordinate geometry to one N(1) and three equivalent N(2) atoms. The Ba(1)-N(1) bond length is 2.84 Å. There are a spread of Ba(1)-N(2) bond distances ranging from 2.73-3.10 Å. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to two equivalent N(2) and four equivalent N(1) atoms. Both Ba(2)-N(2) bond lengths are 3.33 Å. There are two shorter (2.90 Å) and two longer (3.02 Å) Ba(2)-N(1) bond lengths. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form edge-sharing ScN4 tetrahedra. Both Sc(1)-N(1) bond lengths are 2.10 Å. Both Sc(1)-N(2) bond lengths are 2.13 Å. In the second Sc site, Sc(2) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted edge-sharing ScN4 tetrahedra. Both Sc(2)-N(1) bond lengths are 2.16 Å. Both Sc(2)-N(2) bond lengths are 2.13 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), one Sc(1), and one Sc(2) atom. In the second N site, N(2) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(1), one Sc(1), and one Sc(2) atom.