Materials Data on YCo3 by Materials Project

Abstract

YCo3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to twelve Co atoms. There are a spread of Y–Co bond distances ranging from 2.88–3.10 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to eighteen Co atoms. There are six shorter (2.88 Å) and twelve longer (3.18 Å) Y–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded to five Y and seven Co atoms to form a mixture of edge, face, and corner-sharing CoY5Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.42–2.54 Å. In the second Co site, Co is bonded to six equivalent Y and six equivalent Co atoms to form CoY6Co6 cuboctahedra that share corners with twelve equivalent CoY5Co7 cuboctahedra, edges with six equivalent CoY6Co6 cuboctahedra, and faces with eighteen equivalent CoY5Co7 cuboctahedra. In the third Co site, Co is bonded in a 12-coordinate geometry to three equivalent Y and six equivalent Co atoms.