Nd3Pd6Sb5 crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 16-coordinate geometry to two equivalent Pd(1), two equivalent Pd(2), two equivalent Pd(4), four equivalent Pd(3), two equivalent Sb(1), and four equivalent Sb(2) atoms. In the second Nd site, Nd(2) is bonded in a 13-coordinate geometry to one Pd(2), one Pd(4), three equivalent Pd(1), three equivalent Pd(3), two equivalent Sb(1), two equivalent Sb(2), and two equivalent Sb(3) atoms. There are four inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 8-coordinate geometry to one Nd(1), three equivalent Nd(2), two equivalent Pd(2), one Sb(3), and three equivalent Sb(2) atoms. In the second Pd site, Pd(2) is bonded in a 12-coordinate geometry to two equivalent Nd(1), two equivalent Nd(2), four equivalent Pd(1), two equivalent Sb(2), and two equivalent Sb(3) atoms. In the third Pd site, Pd(3) is bonded in a 10-coordinate geometry to two equivalent Nd(1), three equivalent Nd(2), one Pd(4), one Sb(2), and three equivalent Sb(1) atoms. In the fourth Pd site, Pd(4) is bonded in a 10-coordinate geometry to two equivalent Nd(1), two equivalent Nd(2), two equivalent Pd(3), and four equivalent Sb(1) atoms. There are three inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 8-coordinate geometry to one Nd(1), two equivalent Nd(2), two equivalent Pd(4), and three equivalent Pd(3) atoms. In the second Sb site, Sb(2) is bonded in a 9-coordinate geometry to two equivalent Nd(1), two equivalent Nd(2), one Pd(2), one Pd(3), and three equivalent Pd(1) atoms. In the third Sb site, Sb(3) is bonded in a 8-coordinate geometry to four equivalent Nd(2), two equivalent Pd(1), and two equivalent Pd(2) atoms.
Nd3Pd6Sb5 crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 16-coordinate geometry to two equivalent Pd(1), two equivalent Pd(2), two equivalent Pd(4), four equivalent Pd(3), two equivalent Sb(1), and four equivalent Sb(2) atoms. Both Nd(1)-Pd(1) bond lengths are 3.35 Å. Both Nd(1)-Pd(2) bond lengths are 3.44 Å. Both Nd(1)-Pd(4) bond lengths are 3.63 Å. All Nd(1)-Pd(3) bond lengths are 3.64 Å. Both Nd(1)-Sb(1) bond lengths are 3.32 Å. All Nd(1)-Sb(2) bond lengths are 3.31 Å. In the second Nd site, Nd(2) is bonded in a 13-coordinate geometry to one Pd(2), one Pd(4), three equivalent Pd(1), three equivalent Pd(3), two equivalent Sb(1), two equivalent Sb(2), and two equivalent Sb(3) atoms. The Nd(2)-Pd(2) bond length is 3.33 Å. The Nd(2)-Pd(4) bond length is 3.31 Å. There are two shorter (3.30 Å) and one longer (3.42 Å) Nd(2)-Pd(1) bond length. There are two shorter (3.31 Å) and one longer (3.68 Å) Nd(2)-Pd(3) bond length. Both Nd(2)-Sb(1) bond lengths are 3.31 Å. Both Nd(2)-Sb(2) bond lengths are 3.31 Å. Both Nd(2)-Sb(3) bond lengths are 3.33 Å. There are four inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 8-coordinate geometry to one Nd(1), three equivalent Nd(2), two equivalent Pd(2), one Sb(3), and three equivalent Sb(2) atoms. Both Pd(1)-Pd(2) bond lengths are 3.11 Å. The Pd(1)-Sb(3) bond length is 2.70 Å. There are two shorter (2.67 Å) and one longer (2.70 Å) Pd(1)-Sb(2) bond length. In the second Pd site, Pd(2) is bonded in a 12-coordinate geometry to two equivalent Nd(1), two equivalent Nd(2), four equivalent Pd(1), two equivalent Sb(2), and two equivalent Sb(3) atoms. Both Pd(2)-Sb(2) bond lengths are 2.70 Å. Both Pd(2)-Sb(3) bond lengths are 2.71 Å. In the third Pd site, Pd(3) is bonded in a 10-coordinate geometry to two equivalent Nd(1), three equivalent Nd(2), one Pd(4), one Sb(2), and three equivalent Sb(1) atoms. The Pd(3)-Pd(4) bond length is 2.78 Å. The Pd(3)-Sb(2) bond length is 2.61 Å. There are two shorter (2.68 Å) and one longer (2.72 Å) Pd(3)-Sb(1) bond length. In the fourth Pd site, Pd(4) is bonded in a 10-coordinate geometry to two equivalent Nd(1), two equivalent Nd(2), two equivalent Pd(3), and four equivalent Sb(1) atoms. All Pd(4)-Sb(1) bond lengths are 2.81 Å. There are three inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 8-coordinate geometry to one Nd(1), two equivalent Nd(2), two equivalent Pd(4), and three equivalent Pd(3) atoms. In the second Sb site, Sb(2) is bonded in a 9-coordinate geometry to two equivalent Nd(1), two equivalent Nd(2), one Pd(2), one Pd(3), and three equivalent Pd(1) atoms. In the third Sb site, Sb(3) is bonded in a 8-coordinate geometry to four equivalent Nd(2), two equivalent Pd(1), and two equivalent Pd(2) atoms.