Materials Data on Nd2Co5B2 by Materials Project
Nd2Co5B2 crystallizes in the hexagonal P6_3/mmc 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 four Nd and twelve Co atoms. There are one shorter (3.09 Å) and three longer (3.11 Å) Nd–Nd bond lengths. There are a spread of Nd–Co bond distances ranging from 3.02–3.13 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to two Nd, twelve Co, and six B atoms. The Nd–Nd bond length is 3.03 Å. There are six shorter (2.91 Å) and six longer (3.00 Å) Nd–Co bond lengths. All Nd–B bond lengths are 2.99 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six equivalent Nd and six equivalent Co atoms to form edge-sharing CoNd6Co6 cuboctahedra. All Co–Co bond lengths are 2.62 Å. In the second Co site, Co is bonded in a distorted square co-planar geometry to four equivalent Nd and four B atoms. There are two shorter (2.08 Å) and two longer (2.12 Å) Co–B bond lengths. In the third Co site, Co is bonded in a distorted L-shaped geometry to five Nd, one Co, and two B atoms. There are one shorter (2.02 Å) and one longer (2.04 Å) Co–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 Nd and six Co atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Nd and six Co atoms.