Materials Data on Nd5Co21B4 by Materials Project
Nd5Co21B4 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are three 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 (3.22 Å) Nd–Co bond lengths. In the second Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Nd–Co bond distances ranging from 2.94–3.25 Å. In the third Nd site, Nd is bonded in a 12-coordinate geometry to twelve Co and six equivalent B atoms. There are six shorter (2.92 Å) and six longer (2.93 Å) Nd–Co bond lengths. All Nd–B bond lengths are 2.94 Å. There are five 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 2.46 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Nd and six Co atoms. There are three shorter (2.45 Å) and three longer (2.46 Å) Co–Co bond lengths. In the third 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. In the fourth 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. In the fifth Co site, Co is bonded to four equivalent Nd and eight Co atoms to form a mixture of face, edge, and corner-sharing CoNd4Co8 cuboctahedra. All Co–Co bond lengths are 2.54 Å. B is bonded in a 6-coordinate geometry to three equivalent Nd and six Co atoms.