Materials Data on Sm2Ni17 by Materials Project

Abstract

Sm2Ni17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to eighteen Ni atoms. There are a spread of Sm–Ni bond distances ranging from 2.92–3.21 Å. In the second Sm site, Sm is bonded in a 2-coordinate geometry to twenty Ni atoms. There are a spread of Sm–Ni bond distances ranging from 2.85–3.13 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to one Sm and thirteen Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.35–2.71 Å. In the second Ni site, Ni is bonded to two equivalent Sm and ten Ni atoms to form NiSm2Ni10 cuboctahedra that share corners with fourteen NiSm2Ni10 cuboctahedra, edges with six equivalent NiSm3Ni9 cuboctahedra, and faces with ten NiSm2Ni10 cuboctahedra. There are four shorter (2.39 Å) and four longer (2.41 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to two Sm and ten Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.38–2.54 Å. In the fourth Ni site, Ni is bonded to three Sm and nine Ni atoms to form a mixture of distorted edge, face, and corner-sharing NiSm3Ni9 cuboctahedra. Both Ni–Ni bond lengths are 2.41 Å.