Nd3Tl5 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 9-coordinate geometry to one Tl(1), four equivalent Tl(2), and four equivalent Tl(3) atoms. In the second Nd site, Nd(2) is bonded in a 10-coordinate geometry to two equivalent Tl(1), four equivalent Tl(2), and four equivalent Tl(3) atoms. There are three inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 11-coordinate geometry to one Nd(1), four equivalent Nd(2), two equivalent Tl(2), and four equivalent Tl(3) atoms. In the second Tl site, Tl(2) is bonded in a 10-coordinate geometry to two equivalent Nd(1), four equivalent Nd(2), one Tl(1), one Tl(2), and two equivalent Tl(3) atoms. In the third Tl site, Tl(3) is bonded in a 10-coordinate geometry to two equivalent Nd(1), four equivalent Nd(2), two equivalent Tl(1), and two equivalent Tl(2) atoms.
Nd3Tl5 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 9-coordinate geometry to one Tl(1), four equivalent Tl(2), and four equivalent Tl(3) atoms. The Nd(1)-Tl(1) bond length is 3.19 Å. There are two shorter (3.17 Å) and two longer (3.46 Å) Nd(1)-Tl(2) bond lengths. There are two shorter (3.23 Å) and two longer (3.58 Å) Nd(1)-Tl(3) bond lengths. In the second Nd site, Nd(2) is bonded in a 10-coordinate geometry to two equivalent Tl(1), four equivalent Tl(2), and four equivalent Tl(3) atoms. Both Nd(2)-Tl(1) bond lengths are 3.38 Å. There are two shorter (3.34 Å) and two longer (3.49 Å) Nd(2)-Tl(2) bond lengths. There are two shorter (3.28 Å) and two longer (3.61 Å) Nd(2)-Tl(3) bond lengths. There are three inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 11-coordinate geometry to one Nd(1), four equivalent Nd(2), two equivalent Tl(2), and four equivalent Tl(3) atoms. Both Tl(1)-Tl(2) bond lengths are 3.32 Å. There are two shorter (3.25 Å) and two longer (3.43 Å) Tl(1)-Tl(3) bond lengths. In the second Tl site, Tl(2) is bonded in a 10-coordinate geometry to two equivalent Nd(1), four equivalent Nd(2), one Tl(1), one Tl(2), and two equivalent Tl(3) atoms. The Tl(2)-Tl(2) bond length is 3.36 Å. Both Tl(2)-Tl(3) bond lengths are 3.12 Å. In the third Tl site, Tl(3) is bonded in a 10-coordinate geometry to two equivalent Nd(1), four equivalent Nd(2), two equivalent Tl(1), and two equivalent Tl(2) atoms.