Materials Data on Ce2ZrCo16 by Materials Project

Abstract

Ce2Co16Zr1 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 Zr and nineteen Co atoms. The Ce–Zr bond length is 3.18 Å. There are a spread of Ce–Co bond distances ranging from 2.64–3.30 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 2.89–3.29 Å. Zr is bonded in a 1-coordinate geometry to one Ce and thirteen Co atoms. There are a spread of Zr–Co bond distances ranging from 2.43–2.77 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 four equivalent CoCe3Co9 cuboctahedra, edges with two equivalent CoCe3Co9 cuboctahedra, and faces with eight CoCe2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.42–2.53 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 four equivalent CoCe3Co9 cuboctahedra, edges with two equivalent CoCe3Co9 cuboctahedra, and faces with eight CoCe2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.42–2.53 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to two equivalent Ce, two equivalent Zr, and eight Co atoms. There are four shorter (2.45 Å) and four longer (2.47 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded in a 12-coordinate geometry to two equivalent Ce, two equivalent Zr, and eight Co atoms. There are four shorter (2.46 Å) and four longer (2.47 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded in a distorted linear geometry to one Ce, one Zr, and twelve Co atoms. There are a spread of Co–Co bond distances ranging from 2.57–2.85 Å. In the sixth Co site, Co is bonded in a 12-coordinate geometry to two Ce, one Zr, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.45–2.61 Å. In the seventh Co site, Co is bonded in a 12-coordinate geometry to two Ce, one Zr, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.44–2.61 Å. In the eighth Co site, Co is bonded in a 12-coordinate geometry to two Ce, one Zr, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.49–2.61 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 (2.42 Å) and one longer (2.43 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 in a 12-coordinate geometry to three Ce, one Zr, and eight Co atoms. There are one shorter (2.40 Å) and one longer (2.41 Å) Co–Co bond lengths. In the twelfth Co site, Co is bonded in a 12-coordinate geometry to three Ce, one Zr, and eight Co atoms.