Materials Data on Pr2Co16Cu by Materials Project

Abstract

Pr2Co16Cu crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 4-coordinate geometry to nineteen Co atoms. There are a spread of Pr–Co bond distances ranging from 2.92–3.22 Å. In the second Pr site, Pr is bonded in a 4-coordinate geometry to eighteen Co and one Cu atom. There are a spread of Pr–Co bond distances ranging from 3.02–3.28 Å. The Pr–Cu bond length is 2.98 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two Pr, nine Co, and one Cu atom. There are a spread of Co–Co bond distances ranging from 2.37–2.70 Å. The Co–Cu bond length is 2.67 Å. In the second Co site, Co is bonded to three Pr, eight Co, and one Cu atom to form CoPr3Co8Cu cuboctahedra that share corners with fifteen CoPr3Co8Cu cuboctahedra, edges with eight CoPr2Co9Cu cuboctahedra, and faces with ten CoPr3Co8Cu cuboctahedra. There are two shorter (2.45 Å) and two longer (2.48 Å) Co–Co bond lengths. The Co–Cu bond length is 2.61 Å. In the third Co site, Co is bonded to three Pr and nine Co atoms to form CoPr3Co9 cuboctahedra that share corners with fifteen CoPr3Co8Cu cuboctahedra, edges with eight CoPr2Co9Cu cuboctahedra, and faces with ten CoPr3Co8Cu cuboctahedra. There are two shorter (2.41 Å) and one longer (2.57 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded to two Pr, nine Co, and one Cu atom to form distorted CoPr2Co9Cu cuboctahedra that share corners with fourteen CoPr2Co9Cu cuboctahedra, edges with six CoPr3Co8Cu cuboctahedra, and faces with ten CoPr3Co8Cu cuboctahedra. The Co–Co bond length is 2.53 Å. The Co–Cu bond length is 2.60 Å. In the fifth Co site, Co is bonded in a 2-coordinate geometry to one Pr, twelve Co, and one Cu atom. The Co–Cu bond length is 2.45 Å. Cu is bonded in a 2-coordinate geometry to one Pr and thirteen Co atoms.