Materials Data on Ce2Ni7 by Materials Project

Abstract

Ce2Ni7 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 12-coordinate geometry to twelve Ni atoms. There are a spread of Ce–Ni bond distances ranging from 2.79–3.17 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Ce–Ni bond distances ranging from 2.84–3.29 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded to six equivalent Ce and six equivalent Ni atoms to form NiCe6Ni6 cuboctahedra that share corners with twelve equivalent NiCe5Ni7 cuboctahedra, edges with six equivalent NiCe6Ni6 cuboctahedra, and faces with eighteen equivalent NiCe5Ni7 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ce and nine Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.46–2.83 Å. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ce and nine Ni atoms. There are three shorter (2.46 Å) and three longer (2.47 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded to four equivalent Ce and eight Ni atoms to form NiCe4Ni8 cuboctahedra that share corners with sixteen NiCe5Ni7 cuboctahedra, edges with ten NiCe5Ni7 cuboctahedra, and faces with ten NiCe4Ni8 cuboctahedra. There are two shorter (2.45 Å) and two longer (2.46 Å) Ni–Ni bond lengths. In the fifth Ni site, Ni is bonded to five Ce and seven Ni atoms to form distorted NiCe5Ni7 cuboctahedra that share corners with seventeen NiCe6Ni6 cuboctahedra, edges with eight NiCe5Ni7 cuboctahedra, and faces with fourteen NiCe6Ni6 cuboctahedra. There are two shorter (2.45 Å) and two longer (2.46 Å) Ni–Ni bond lengths.