Ba3Sn5 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to two equivalent Sn(3), four equivalent Sn(1), and four equivalent Sn(2) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one Sn(3), four equivalent Sn(1), and four equivalent Sn(2) atoms. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 9-coordinate geometry to two equivalent Ba(2), four equivalent Ba(1), one Sn(3), and two equivalent Sn(2) atoms. In the second Sn site, Sn(2) is bonded in a 9-coordinate geometry to two equivalent Ba(2), four equivalent Ba(1), one Sn(3), and two equivalent Sn(1) atoms. In the third Sn site, Sn(3) is bonded in a 9-coordinate geometry to one Ba(2), four equivalent Ba(1), two equivalent Sn(1), and two equivalent Sn(2) atoms.
Ba3Sn5 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to two equivalent Sn(3), four equivalent Sn(1), and four equivalent Sn(2) atoms. Both Ba(1)-Sn(3) bond lengths are 3.67 Å. There are two shorter (3.67 Å) and two longer (3.80 Å) Ba(1)-Sn(1) bond lengths. There are two shorter (3.61 Å) and two longer (3.85 Å) Ba(1)-Sn(2) bond lengths. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one Sn(3), four equivalent Sn(1), and four equivalent Sn(2) atoms. The Ba(2)-Sn(3) bond length is 3.70 Å. There are two shorter (3.54 Å) and two longer (3.81 Å) Ba(2)-Sn(1) bond lengths. There are two shorter (3.67 Å) and two longer (3.95 Å) Ba(2)-Sn(2) bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 9-coordinate geometry to two equivalent Ba(2), four equivalent Ba(1), one Sn(3), and two equivalent Sn(2) atoms. The Sn(1)-Sn(3) bond length is 3.11 Å. Both Sn(1)-Sn(2) bond lengths are 3.00 Å. In the second Sn site, Sn(2) is bonded in a 9-coordinate geometry to two equivalent Ba(2), four equivalent Ba(1), one Sn(3), and two equivalent Sn(1) atoms. The Sn(2)-Sn(3) bond length is 3.01 Å. In the third Sn site, Sn(3) is bonded in a 9-coordinate geometry to one Ba(2), four equivalent Ba(1), two equivalent Sn(1), and two equivalent Sn(2) atoms.