NdNi5Sn crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 20-coordinate geometry to three equivalent Ni(1), three equivalent Ni(2), twelve equivalent Ni(4), and two equivalent Sn(1) atoms. In the second Nd site, Nd(2) is bonded in a 18-coordinate geometry to six equivalent Ni(3), six equivalent Ni(4), and six equivalent Sn(1) atoms. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 12-coordinate geometry to three equivalent Nd(1), three equivalent Ni(2), and six equivalent Ni(4) atoms. In the second Ni site, Ni(2) is bonded in a 12-coordinate geometry to three equivalent Nd(1), three equivalent Ni(1), and six equivalent Ni(4) atoms. In the third Ni site, Ni(3) is bonded in a 10-coordinate geometry to three equivalent Nd(2), three equivalent Ni(4), and four equivalent Sn(1) atoms. In the fourth Ni site, Ni(4) is bonded to one Nd(2), two equivalent Nd(1), one Ni(1), one Ni(2), one Ni(3), four equivalent Ni(4), and two equivalent Sn(1) atoms to form a mixture of corner, face, and edge-sharing NiNd3Ni7Sn2 cuboctahedra. Sn(1) is bonded in a 14-coordinate geometry to one Nd(1), three equivalent Nd(2), four equivalent Ni(3), and six equivalent Ni(4) atoms.
NdNi5Sn crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 20-coordinate geometry to three equivalent Ni(1), three equivalent Ni(2), twelve equivalent Ni(4), and two equivalent Sn(1) atoms. All Nd(1)-Ni(1) bond lengths are 2.84 Å. All Nd(1)-Ni(2) bond lengths are 2.84 Å. All Nd(1)-Ni(4) bond lengths are 3.20 Å. Both Nd(1)-Sn(1) bond lengths are 3.21 Å. In the second Nd site, Nd(2) is bonded in a 18-coordinate geometry to six equivalent Ni(3), six equivalent Ni(4), and six equivalent Sn(1) atoms. All Nd(2)-Ni(3) bond lengths are 2.97 Å. All Nd(2)-Ni(4) bond lengths are 3.21 Å. All Nd(2)-Sn(1) bond lengths are 3.32 Å. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 12-coordinate geometry to three equivalent Nd(1), three equivalent Ni(2), and six equivalent Ni(4) atoms. All Ni(1)-Ni(2) bond lengths are 2.84 Å. All Ni(1)-Ni(4) bond lengths are 2.49 Å. In the second Ni site, Ni(2) is bonded in a 12-coordinate geometry to three equivalent Nd(1), three equivalent Ni(1), and six equivalent Ni(4) atoms. All Ni(2)-Ni(4) bond lengths are 2.49 Å. In the third Ni site, Ni(3) is bonded in a 10-coordinate geometry to three equivalent Nd(2), three equivalent Ni(4), and four equivalent Sn(1) atoms. All Ni(3)-Ni(4) bond lengths are 2.47 Å. There is one shorter (2.58 Å) and three longer (2.97 Å) Ni(3)-Sn(1) bond lengths. In the fourth Ni site, Ni(4) is bonded to one Nd(2), two equivalent Nd(1), one Ni(1), one Ni(2), one Ni(3), four equivalent Ni(4), and two equivalent Sn(1) atoms to form a mixture of corner, face, and edge-sharing NiNd3Ni7Sn2 cuboctahedra. All Ni(4)-Ni(4) bond lengths are 2.46 Å. Both Ni(4)-Sn(1) bond lengths are 2.72 Å. Sn(1) is bonded in a 14-coordinate geometry to one Nd(1), three equivalent Nd(2), four equivalent Ni(3), and six equivalent Ni(4) atoms.