Materials Data on Nd2Co17N2 by Materials Project

Abstract

Nd2Co17N2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nd is bonded in a distorted bent 120 degrees geometry to nine Co and two equivalent N atoms. There are a spread of Nd–Co bond distances ranging from 2.99–3.41 Å. Both Nd–N bond lengths are 2.51 Å. There are seven inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to one Nd and thirteen Co atoms. There are a spread of Co–Co bond distances ranging from 2.32–2.74 Å. In the second Co site, Co is bonded to three equivalent Nd and nine Co atoms to form distorted CoNd3Co9 cuboctahedra that share corners with eleven CoNd3Co9 cuboctahedra, corners with four equivalent NNd2Co4 octahedra, edges with four CoNd3Co9 cuboctahedra, faces with eight CoNd3Co9 cuboctahedra, and faces with two equivalent NNd2Co4 octahedra. The corner-sharing octahedra tilt angles range from 62–69°. There are a spread of Co–Co bond distances ranging from 2.42–2.62 Å. In the third Co site, Co is bonded in a single-bond geometry to five Co and one N atom. There are a spread of Co–Co bond distances ranging from 2.42–2.56 Å. The Co–N bond length is 1.83 Å. In the fourth Co site, Co is bonded to two equivalent Nd and ten Co atoms to form distorted CoNd2Co10 cuboctahedra that share corners with eight CoNd3Co9 cuboctahedra, corners with four equivalent NNd2Co4 octahedra, edges with three CoNd2Co10 cuboctahedra, edges with two equivalent NNd2Co4 octahedra, and faces with nine CoNd3Co9 cuboctahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are two shorter (2.38 Å) and two longer (2.41 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded in a single-bond geometry to six Co and one N atom. There are one shorter (2.37 Å) and one longer (2.41 Å) Co–Co bond lengths. The Co–N bond length is 1.88 Å. In the sixth Co site, Co is bonded to two equivalent Nd and ten Co atoms to form distorted CoNd2Co10 cuboctahedra that share corners with fourteen CoNd3Co9 cuboctahedra, edges with two equivalent CoNd3Co9 cuboctahedra, faces with ten CoNd3Co9 cuboctahedra, and faces with four equivalent NNd2Co4 octahedra. In the seventh Co site, Co is bonded to two equivalent Nd and ten Co atoms to form distorted CoNd2Co10 cuboctahedra that share corners with eight CoNd3Co9 cuboctahedra, corners with two equivalent NNd2Co4 octahedra, edges with four CoNd2Co10 cuboctahedra, faces with eight CoNd3Co9 cuboctahedra, and faces with two equivalent NNd2Co4 octahedra. The corner-sharing octahedral tilt angles are 45°. N is bonded to two equivalent Nd and four Co atoms to form NNd2Co4 octahedra that share corners with ten CoNd3Co9 cuboctahedra, corners with two equivalent NNd2Co4 octahedra, edges with two equivalent CoNd2Co10 cuboctahedra, and faces with six CoNd2Co10 cuboctahedra. The corner-sharing octahedral tilt angles are 63°.