Materials Data on LuNi4B by Materials Project

Abstract

LuNi4B crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. All Lu–Ni bond lengths are 2.85 Å. In the second Lu site, Lu is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent B atoms. All Lu–Ni bond lengths are 2.85 Å. All Lu–B bond lengths are 2.85 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Lu and nine Ni atoms to form a mixture of distorted face, edge, and corner-sharing NiLu3Ni9 cuboctahedra. There are six shorter (2.48 Å) and three longer (2.85 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Lu, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.02 Å. B is bonded in a 6-coordinate geometry to three equivalent Lu and six equivalent Ni atoms.