Materials Data on LaNi5Sn by Materials Project

Abstract

LaNi5Sn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to eighteen Ni and two Sn atoms. There are six shorter (2.86 Å) and twelve longer (3.22 Å) La–Ni bond lengths. Both La–Sn bond lengths are 3.23 Å. In the second La site, La is bonded in a 6-coordinate geometry to twelve Ni and six equivalent Sn atoms. There are six shorter (2.99 Å) and six longer (3.23 Å) La–Ni bond lengths. All La–Sn bond lengths are 3.35 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to three La, seven Ni, and two equivalent Sn atoms to form a mixture of corner, edge, and face-sharing NiLa3Ni7Sn2 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.52 Å. Both Ni–Sn bond lengths are 2.73 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to three equivalent La, three equivalent Ni, and four Sn atoms. There are one shorter (2.61 Å) and three longer (2.99 Å) Ni–Sn bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La and nine Ni atoms. All Ni–Ni bond lengths are 2.86 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La and nine Ni atoms. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to four La and ten Ni atoms. There are one shorter (2.61 Å) and three longer (2.99 Å) Sn–Ni bond lengths. In the second Sn site, Sn is bonded in a 1-coordinate geometry to four La and ten Ni atoms. There are one shorter (3.23 Å) and three longer (3.35 Å) Sn–La bond lengths. All Sn–Ni bond lengths are 2.73 Å. In the third Sn site, Sn is bonded in a 1-coordinate geometry to four La and ten Ni atoms. All Sn–La bond lengths are 3.35 Å. All Sn–Ni bond lengths are 2.73 Å.