Materials Data on CeNi5Sn by Materials Project

Abstract

CeNi5Sn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to eighteen Ni and two Sn atoms. There are six shorter (2.82 Å) and twelve longer (3.19 Å) Ce–Ni bond lengths. Both Ce–Sn bond lengths are 3.19 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to twelve Ni and six Sn atoms. There are six shorter (2.94 Å) and six longer (3.19 Å) Ce–Ni bond lengths. All Ce–Sn bond lengths are 3.31 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to three Ce, seven Ni, and two equivalent Sn atoms to form a mixture of corner, edge, and face-sharing NiCe3Ni7Sn2 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.43–2.49 Å. Both Ni–Sn bond lengths are 2.69 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to three equivalent Ce, three equivalent Ni, and four equivalent Sn atoms. There are one shorter (2.56 Å) and three longer (2.96 Å) Ni–Sn bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ce and nine Ni atoms. All Ni–Ni bond lengths are 2.82 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ce 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 Ce and ten Ni atoms. All Sn–Ce bond lengths are 3.31 Å. All Sn–Ni bond lengths are 2.69 Å. In the second Sn site, Sn is bonded in a 1-coordinate geometry to four Ce and ten Ni atoms. The Sn–Ce bond length is 3.19 Å. There are one shorter (2.56 Å) and three longer (2.96 Å) Sn–Ni bond lengths. In the third Sn site, Sn is bonded in a 1-coordinate geometry to four Ce and ten Ni atoms. There are a spread of Sn–Ni bond distances ranging from 2.56–2.96 Å.