Materials Data on Lu2Ni17 by Materials Project

Abstract

Lu2Ni17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to eighteen Ni atoms. There are a spread of Lu–Ni bond distances ranging from 2.86–3.19 Å. In the second Lu site, Lu is bonded in a 8-coordinate geometry to twenty Ni atoms. There are a spread of Lu–Ni bond distances ranging from 2.82–3.10 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to one Lu and thirteen Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.37–2.72 Å. In the second Ni site, Ni is bonded to two equivalent Lu and ten Ni atoms to form NiLu2Ni10 cuboctahedra that share corners with fourteen NiLu2Ni10 cuboctahedra, edges with six equivalent NiLu3Ni9 cuboctahedra, and faces with ten NiLu2Ni10 cuboctahedra. There are four shorter (2.38 Å) and four longer (2.39 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to two Lu and ten Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.38–2.52 Å. In the fourth Ni site, Ni is bonded to three Lu and nine Ni atoms to form a mixture of distorted face, edge, and corner-sharing NiLu3Ni9 cuboctahedra. Both Ni–Ni bond lengths are 2.37 Å.