Materials Data on Ce2Co16Cu by Materials Project

Abstract

Ce2Co16Cu crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 2-coordinate geometry to nineteen Co and one Cu atom. There are a spread of Ce–Co bond distances ranging from 2.80–3.17 Å. The Ce–Cu bond length is 2.91 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to eighteen Co atoms. There are a spread of Ce–Co bond distances ranging from 2.97–3.26 Å. There are twelve inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Ce and ten Co atoms to form CoCe2Co10 cuboctahedra that share corners with fourteen CoCe2Co8Cu2 cuboctahedra, edges with six CoCe3Co9 cuboctahedra, and faces with ten CoCe2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.53 Å. In the second Co site, Co is bonded to two equivalent Ce and ten Co atoms to form CoCe2Co10 cuboctahedra that share corners with fourteen CoCe2Co8Cu2 cuboctahedra, edges with six CoCe3Co8Cu cuboctahedra, and faces with ten CoCe2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.52 Å. In the third Co site, Co is bonded to two equivalent Ce, eight Co, and two equivalent Cu atoms to form CoCe2Co8Cu2 cuboctahedra that share corners with fourteen CoCe2Co10 cuboctahedra, edges with six CoCe3Co9 cuboctahedra, and faces with ten CoCe2Co10 cuboctahedra. There are four shorter (2.41 Å) and four longer (2.44 Å) Co–Co bond lengths. Both Co–Cu bond lengths are 2.58 Å. In the fourth Co site, Co is bonded to two equivalent Ce, eight Co, and two equivalent Cu atoms to form CoCe2Co8Cu2 cuboctahedra that share corners with fourteen CoCe2Co10 cuboctahedra, edges with six CoCe3Co8Cu cuboctahedra, and faces with ten CoCe2Co10 cuboctahedra. There are four shorter (2.41 Å) and four longer (2.44 Å) Co–Co bond lengths. Both Co–Cu bond lengths are 2.57 Å. In the fifth Co site, Co is bonded in a 2-coordinate geometry to one Ce, twelve Co, and one Cu atom. There are a spread of Co–Co bond distances ranging from 2.59–2.73 Å. The Co–Cu bond length is 2.41 Å. In the sixth Co site, Co is bonded in a 12-coordinate geometry to two Ce, nine Co, and one Cu atom. There are a spread of Co–Co bond distances ranging from 2.36–2.59 Å. The Co–Cu bond length is 2.67 Å. In the seventh Co site, Co is bonded in a 12-coordinate geometry to two Ce, nine Co, and one Cu atom. There are a spread of Co–Co bond distances ranging from 2.36–2.59 Å. The Co–Cu bond length is 2.67 Å. In the eighth Co site, Co is bonded in a 12-coordinate geometry to two Ce, nine Co, and one Cu atom. There are a spread of Co–Co bond distances ranging from 2.51–2.59 Å. The Co–Cu bond length is 2.67 Å. In the ninth Co site, Co is bonded to three Ce and nine Co atoms to form a mixture of distorted corner, edge, and face-sharing CoCe3Co9 cuboctahedra. There are one shorter (2.43 Å) and one longer (2.44 Å) Co–Co bond lengths. In the tenth Co site, Co is bonded to three Ce and nine Co atoms to form a mixture of distorted corner, edge, and face-sharing CoCe3Co9 cuboctahedra. In the eleventh Co site, Co is bonded to three Ce, eight Co, and one Cu atom to form distorted CoCe3Co8Cu cuboctahedra that share corners with fifteen CoCe2Co10 cuboctahedra, edges with eight CoCe2Co10 cuboctahedra, and faces with ten CoCe2Co8Cu2 cuboctahedra. Both Co–Co bond lengths are 2.39 Å. The Co–Cu bond length is 2.66 Å. In the twelfth Co site, Co is bonded to three Ce, eight Co, and one Cu atom to form distorted CoCe3Co8Cu cuboctahedra that share corners with fifteen CoCe2Co10 cuboctahedra, edges with eight CoCe2Co10 cuboctahedra, and faces with ten CoCe2Co8Cu2 cuboctahedra. The Co–Cu bond length is 2.67 Å. Cu is bonded in a 2-coordinate geometry to one Ce and thirteen Co atoms.