Materials Data on Lu3Ni7B2 by Materials Project

Abstract

Lu3Ni7B2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to one Lu and twelve Ni atoms. The Lu–Lu bond length is 3.07 Å. There are a spread of Lu–Ni bond distances ranging from 2.91–2.98 Å. In the second Lu site, Lu is bonded in a 12-coordinate geometry to one Lu and twelve Ni atoms. The Lu–Lu bond length is 3.07 Å. There are a spread of Lu–Ni bond distances ranging from 2.91–2.98 Å. In the third Lu site, Lu is bonded in a 12-coordinate geometry to one Lu and twelve Ni atoms. The Lu–Lu bond length is 3.07 Å. There are a spread of Lu–Ni bond distances ranging from 2.91–2.98 Å. In the fourth Lu site, Lu is bonded in a 12-coordinate geometry to two Lu, twelve equivalent Ni, and six B atoms. All Lu–Ni bond lengths are 2.88 Å. All Lu–B bond lengths are 2.88 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to six Lu and six equivalent Ni atoms to form edge-sharing NiLu6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.53 Å. In the second Ni site, Ni is bonded in a distorted L-shaped geometry to five Lu, one Ni, and two B atoms. There are one shorter (2.03 Å) and one longer (2.04 Å) Ni–B bond lengths. 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 equivalent Ni atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Lu and six equivalent Ni atoms.