Materials Data on Nd2Co23B3 by Materials Project
Nd2Co23B3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Nd is bonded in a 2-coordinate geometry to twenty Co and three equivalent B atoms. There are a spread of Nd–Co bond distances ranging from 2.96–3.25 Å. All Nd–B bond lengths are 3.21 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to two equivalent Nd and twelve Co atoms. There are a spread of Co–Co bond distances ranging from 2.50–2.81 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to two equivalent Nd and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.36–2.51 Å. In the third Co site, Co is bonded to one Nd and eleven Co atoms to form a mixture of face and corner-sharing CoNdCo11 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.54 Å. In the fourth Co site, Co is bonded in a 12-coordinate geometry to two equivalent Nd, five Co, and two equivalent B atoms. There are one shorter (2.07 Å) and one longer (2.10 Å) Co–B bond lengths. In the fifth Co site, Co is bonded in a distorted single-bond geometry to two equivalent Nd, six Co, and one B atom. The Co–B bond length is 1.98 Å. B is bonded in a 7-coordinate geometry to two equivalent Nd, six Co, and one B atom. The B–B bond length is 1.75 Å.