Materials Data on Tb2Ni7 by Materials Project

Abstract

Ni7Tb2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Tb–Ni bond distances ranging from 2.81–3.13 Å. In the second Tb site, Tb is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Tb–Ni bond distances ranging from 2.85–3.25 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Tb and six Ni atoms. There are three shorter (2.42 Å) and three longer (2.44 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to six equivalent Tb and six equivalent Ni atoms to form NiTb6Ni6 cuboctahedra that share corners with twelve equivalent NiTb5Ni7 cuboctahedra, edges with six equivalent NiTb6Ni6 cuboctahedra, and faces with eighteen equivalent NiTb5Ni7 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å. In the third Ni site, Ni is bonded to four equivalent Tb and eight Ni atoms to form NiTb4Ni8 cuboctahedra that share corners with sixteen NiTb5Ni7 cuboctahedra, edges with ten NiTb5Ni7 cuboctahedra, and faces with ten NiTb4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.43–2.47 Å. In the fourth Ni site, Ni is bonded to five Tb and seven Ni atoms to form distorted NiTb5Ni7 cuboctahedra that share corners with seventeen NiTb6Ni6 cuboctahedra, edges with eight NiTb4Ni8 cuboctahedra, and faces with fourteen NiTb6Ni6 cuboctahedra. There are one shorter (2.44 Å) and four longer (2.46 Å) Ni–Ni bond lengths. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Tb and six Ni atoms.