Materials Data on Lu5Ni19B6 by Materials Project

Abstract

Lu5Ni19B6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are three 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 2.84 Å. In the second Lu site, Lu is bonded in a 12-coordinate geometry to twelve Ni and six equivalent B atoms. There are six shorter (2.81 Å) and six longer (2.95 Å) Lu–Ni bond lengths. All Lu–B bond lengths are 2.84 Å. In the third 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 2.84 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted square co-planar geometry to four equivalent Lu and four equivalent B atoms. All Ni–B bond lengths are 2.09 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Lu and nine Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.46–2.84 Å. In the third 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 2.04 Å. In the fourth 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 2.03 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Lu and six Ni atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Lu and six equivalent Ni atoms.