Materials Data on PrCo3 by Materials Project

Abstract

PrCo3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to twelve Co atoms. There are a spread of Pr–Co bond distances ranging from 2.97–3.24 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to eighteen Co atoms. There are six shorter (2.94 Å) and twelve longer (3.23 Å) Pr–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded to five Pr and seven Co atoms to form CoPr5Co7 cuboctahedra that share corners with seventeen CoPr6Co6 cuboctahedra, edges with eight equivalent CoPr5Co7 cuboctahedra, and faces with fourteen CoPr5Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.45–2.64 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Pr and six equivalent Co atoms. In the third Co site, Co is bonded to six equivalent Pr and six equivalent Co atoms to form CoPr6Co6 cuboctahedra that share corners with twelve equivalent CoPr5Co7 cuboctahedra, edges with six equivalent CoPr6Co6 cuboctahedra, and faces with eighteen equivalent CoPr5Co7 cuboctahedra.