Ba3Sc4 crystallizes in the trigonal R-3m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a body-centered cubic geometry to two equivalent Sc(1) and six equivalent Sc(2) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to four equivalent Sc(2) and six equivalent Sc(1) atoms. There are two inequivalent Sc sites. In the first Sc site, Sc(2) is bonded in a body-centered cubic geometry to three equivalent Ba(1), four equivalent Ba(2), and one Sc(1) atom. In the second Sc site, Sc(1) is bonded in a 11-coordinate geometry to one Ba(1), six equivalent Ba(2), one Sc(2), and three equivalent Sc(1) atoms.
Ba3Sc4 crystallizes in the trigonal R-3m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a body-centered cubic geometry to two equivalent Sc(1) and six equivalent Sc(2) atoms. Both Ba(1)-Sc(1) bond lengths are 3.82 Å. All Ba(1)-Sc(2) bond lengths are 3.68 Å. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to four equivalent Sc(2) and six equivalent Sc(1) atoms. There are three shorter (3.55 Å) and one longer (3.60 Å) Ba(2)-Sc(2) bond length. There are three shorter (3.76 Å) and three longer (4.07 Å) Ba(2)-Sc(1) bond lengths. There are two inequivalent Sc sites. In the first Sc site, Sc(2) is bonded in a body-centered cubic geometry to three equivalent Ba(1), four equivalent Ba(2), and one Sc(1) atom. The Sc(2)-Sc(1) bond length is 3.13 Å. In the second Sc site, Sc(1) is bonded in a 11-coordinate geometry to one Ba(1), six equivalent Ba(2), one Sc(2), and three equivalent Sc(1) atoms. All Sc(1)-Sc(1) bond lengths are 3.49 Å.