Materials Data on Nd3Co11B4 by Materials Project

Abstract

Nd3Co11B4 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to two Nd, twelve Co, and six equivalent B atoms. There are one shorter (3.10 Å) and one longer (3.32 Å) Nd–Nd bond lengths. There are six shorter (2.89 Å) and six longer (3.00 Å) Nd–Co bond lengths. All Nd–B bond lengths are 2.96 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to two equivalent Nd and six equivalent Co atoms. All Nd–Co bond lengths are 2.96 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a distorted square co-planar geometry to four equivalent Nd and four equivalent B atoms. All Co–B bond lengths are 2.08 Å. In the second Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Nd, two equivalent Co, and two equivalent B atoms. Both Co–Co bond lengths are 2.48 Å. Both Co–B bond lengths are 2.05 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to three equivalent Nd and six equivalent Co atoms. B is bonded in a 6-coordinate geometry to three equivalent Nd and six Co atoms.