Materials Data on NdCo4B by Materials Project

Abstract

NdCo4B 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 6-coordinate geometry to eighteen Co atoms. There are six shorter (2.94 Å) and twelve longer (3.23 Å) Nd–Co bond lengths. In the second Nd site, Nd is bonded in a 12-coordinate geometry to twelve equivalent Co and six equivalent B atoms. All Nd–Co bond lengths are 2.93 Å. All Nd–B bond lengths are 2.94 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Nd and six equivalent Co atoms. All Co–Co bond lengths are 2.47 Å. In the second Co site, Co is bonded in a distorted L-shaped geometry to four Nd, two equivalent Co, and two equivalent B atoms. Both Co–B bond lengths are 2.06 Å. B is bonded in a 6-coordinate geometry to three equivalent Nd and six equivalent Co atoms.