Ba3AlSb3 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one Al(1), one Sb(2), and five equivalent Sb(1) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to two equivalent Al(1), two equivalent Sb(1), and four equivalent Sb(2) atoms. Al(1) is bonded in a 8-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), two equivalent Sb(1), and two equivalent Sb(2) atoms. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 7-coordinate geometry to one Ba(2), five equivalent Ba(1), and one Al(1) atom. In the second Sb site, Sb(2) is bonded in a 8-coordinate geometry to two equivalent Ba(1), four equivalent Ba(2), and two equivalent Al(1) atoms.
Ba3AlSb3 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one Al(1), one Sb(2), and five equivalent Sb(1) atoms. The Ba(1)-Al(1) bond length is 3.46 Å. The Ba(1)-Sb(2) bond length is 3.83 Å. There are a spread of Ba(1)-Sb(1) bond distances ranging from 3.57-3.69 Å. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to two equivalent Al(1), two equivalent Sb(1), and four equivalent Sb(2) atoms. Both Ba(2)-Al(1) bond lengths are 3.61 Å. Both Ba(2)-Sb(1) bond lengths are 3.52 Å. There are a spread of Ba(2)-Sb(2) bond distances ranging from 3.57-3.82 Å. Al(1) is bonded in a 8-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), two equivalent Sb(1), and two equivalent Sb(2) atoms. Both Al(1)-Sb(1) bond lengths are 2.73 Å. Both Al(1)-Sb(2) bond lengths are 2.75 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 7-coordinate geometry to one Ba(2), five equivalent Ba(1), and one Al(1) atom. In the second Sb site, Sb(2) is bonded in a 8-coordinate geometry to two equivalent Ba(1), four equivalent Ba(2), and two equivalent Al(1) atoms.