Materials Data on NdCo3 by Materials Project

Abstract

NdCo3 crystallizes in the trigonal R-3m 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 twelve Co atoms. There are a spread of Nd–Co bond distances ranging from 2.93–3.19 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Co atoms. There are six shorter (2.91 Å) and twelve longer (3.20 Å) Nd–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded to five Nd and seven Co atoms to form a mixture of face, edge, and corner-sharing CoNd5Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.43–2.60 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Nd and six equivalent Co atoms. In the third Co site, Co is bonded to six equivalent Nd and six equivalent Co atoms to form CoNd6Co6 cuboctahedra that share corners with twelve equivalent CoNd5Co7 cuboctahedra, edges with six equivalent CoNd6Co6 cuboctahedra, and faces with eighteen equivalent CoNd5Co7 cuboctahedra.