Materials Data on NdNi5Sn by Materials Project

Abstract

NdNi5Sn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Ni and two equivalent Sn atoms. There are six shorter (2.84 Å) and twelve longer (3.20 Å) Nd–Ni bond lengths. Both Nd–Sn bond lengths are 3.21 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to twelve Ni and six equivalent Sn atoms. There are six shorter (2.97 Å) and six longer (3.21 Å) Nd–Ni bond lengths. All Nd–Sn bond lengths are 3.32 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Nd and nine Ni atoms. There are six shorter (2.49 Å) and three longer (2.84 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Nd and nine Ni atoms. All Ni–Ni bond lengths are 2.49 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to three equivalent Nd, three equivalent Ni, and four equivalent Sn atoms. All Ni–Ni bond lengths are 2.47 Å. There are one shorter (2.58 Å) and three longer (2.97 Å) Ni–Sn bond lengths. In the fourth Ni site, Ni is bonded to three Nd, seven Ni, and two equivalent Sn atoms to form a mixture of corner, edge, and face-sharing NiNd3Ni7Sn2 cuboctahedra. All Ni–Ni bond lengths are 2.46 Å. Both Ni–Sn bond lengths are 2.72 Å. Sn is bonded in a 1-coordinate geometry to four Nd and ten Ni atoms.