Materials Data on Ce2VCo16 by Materials Project

Abstract

Ce2VCo16 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 1-coordinate geometry to one V and nineteen Co atoms. The Ce–V bond length is 3.05 Å. There are a spread of Ce–Co bond distances ranging from 2.85–3.21 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 2.93–3.30 Å. V is bonded in a 1-coordinate geometry to one Ce and thirteen Co atoms. There are a spread of V–Co bond distances ranging from 2.25–2.67 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 CoCe2V2Co8 cuboctahedra, edges with six CoCe3Co9 cuboctahedra, and faces with ten CoCe2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.40–2.56 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 CoCe2V2Co8 cuboctahedra, edges with six CoCe3Co9 cuboctahedra, and faces with ten CoCe2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.40–2.57 Å. In the third Co site, Co is bonded to two equivalent Ce, two equivalent V, and eight Co atoms to form distorted CoCe2V2Co8 cuboctahedra that share corners with fourteen CoCe2Co10 cuboctahedra, edges with six CoCe3Co9 cuboctahedra, and faces with ten CoCe2Co10 cuboctahedra. There are four shorter (2.39 Å) and four longer (2.41 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded to two equivalent Ce, two equivalent V, and eight Co atoms to form distorted CoCe2V2Co8 cuboctahedra that share corners with fourteen CoCe2Co10 cuboctahedra, edges with six CoCe3Co9 cuboctahedra, and faces with ten CoCe2Co10 cuboctahedra. There are four shorter (2.39 Å) and four longer (2.41 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded in a 2-coordinate geometry to one Ce, one V, and twelve Co atoms. There are three shorter (2.62 Å) and six longer (2.68 Å) Co–Co bond lengths. In the sixth Co site, Co is bonded in a 12-coordinate geometry to two Ce, one V, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.36–2.56 Å. In the seventh Co site, Co is bonded in a 12-coordinate geometry to two Ce, one V, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.36–2.56 Å. In the eighth Co site, Co is bonded in a 12-coordinate geometry to two Ce, one V, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.51–2.56 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. Both Co–Co bond lengths are 2.43 Å. 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, one V, and eight Co atoms to form distorted CoCe3VCo8 cuboctahedra that share corners with fifteen CoCe2Co10 cuboctahedra, edges with eight CoCe2Co10 cuboctahedra, and faces with ten CoCe2V2Co8 cuboctahedra. There are one shorter (2.47 Å) and one longer (2.48 Å) Co–Co bond lengths. In the twelfth Co site, Co is bonded to three Ce, one V, and eight Co atoms to form distorted CoCe3VCo8 cuboctahedra that share corners with fifteen CoCe2Co10 cuboctahedra, edges with eight CoCe2Co10 cuboctahedra, and faces with ten CoCe2V2Co8 cuboctahedra.