Materials Data on Sc2Ni7 by Materials Project

Abstract

Sc2Ni7 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Sc–Ni bond distances ranging from 2.71–2.99 Å. In the second Sc site, Sc is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Sc–Ni bond distances ranging from 2.76–3.21 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Sc and nine Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.40–2.75 Å. In the second Ni site, Ni is bonded to six equivalent Sc and six equivalent Ni atoms to form NiSc6Ni6 cuboctahedra that share corners with twelve equivalent NiSc5Ni7 cuboctahedra, edges with six equivalent NiSc6Ni6 cuboctahedra, and faces with eighteen equivalent NiSc5Ni7 cuboctahedra. All Ni–Ni bond lengths are 2.41 Å. In the third Ni site, Ni is bonded to four equivalent Sc and eight Ni atoms to form NiSc4Ni8 cuboctahedra that share corners with sixteen NiSc5Ni7 cuboctahedra, edges with ten NiSc5Ni7 cuboctahedra, and faces with ten NiSc4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.38–2.41 Å. In the fourth Ni site, Ni is bonded to five Sc and seven Ni atoms to form distorted NiSc5Ni7 cuboctahedra that share corners with seventeen NiSc6Ni6 cuboctahedra, edges with eight NiSc5Ni7 cuboctahedra, and faces with fourteen NiSc6Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.37–2.41 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Sc and nine Ni atoms.