Materials Data on HoCo3 by Materials Project

Abstract

HoCo3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a distorted hexagonal planar geometry to eighteen Co atoms. There are six shorter (2.86 Å) and twelve longer (3.17 Å) Ho–Co bond lengths. In the second Ho site, Ho is bonded in a 12-coordinate geometry to twelve Co atoms. There are a spread of Ho–Co bond distances ranging from 2.86–3.08 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six equivalent Ho and six equivalent Co atoms to form CoHo6Co6 cuboctahedra that share corners with twelve equivalent CoHo5Co7 cuboctahedra, edges with six equivalent CoHo6Co6 cuboctahedra, and faces with eighteen equivalent CoHo5Co7 cuboctahedra. All Co–Co bond lengths are 2.53 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Ho and six equivalent Co atoms. There are three shorter (2.42 Å) and three longer (2.47 Å) Co–Co bond lengths. In the third Co site, Co is bonded to five Ho and seven Co atoms to form CoHo5Co7 cuboctahedra that share corners with seventeen CoHo6Co6 cuboctahedra, edges with eight equivalent CoHo5Co7 cuboctahedra, and faces with fourteen CoHo6Co6 cuboctahedra. There are two shorter (2.46 Å) and two longer (2.50 Å) Co–Co bond lengths.