Materials Data on Ce4AlCo25 by Materials Project

Abstract

Ce4Co25Al crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Ce–Co bond distances ranging from 2.80–3.18 Å. In the second Ce site, Ce is bonded in a distorted hexagonal planar geometry to eighteen Co atoms. There are a spread of Ce–Co bond distances ranging from 2.78–3.15 Å. There are eleven inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two equivalent Ce, nine Co, and one Al atom. There are a spread of Co–Co bond distances ranging from 2.39–3.01 Å. The Co–Al bond length is 2.53 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three Ce and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.45–2.80 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to three equivalent Ce and nine Co atoms. There are six shorter (2.45 Å) and two longer (2.78 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded in a 3-coordinate geometry to three Ce and nine Co atoms. There are four shorter (2.45 Å) and two longer (2.46 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded to one Ce, nine Co, and two equivalent Al atoms to form a mixture of distorted edge, face, and corner-sharing CoCeAl2Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.50 Å. Both Co–Al bond lengths are 2.71 Å. In the sixth Co site, Co is bonded to four equivalent Ce and eight Co atoms to form CoCe4Co8 cuboctahedra that share corners with sixteen CoCe4Co8 cuboctahedra, edges with ten CoCe2Al2Co8 cuboctahedra, and faces with fourteen CoCeAl2Co9 cuboctahedra. There are two shorter (2.43 Å) and two longer (2.45 Å) Co–Co bond lengths. In the seventh Co site, Co is bonded to four equivalent Ce and eight Co atoms to form a mixture of edge, face, and corner-sharing CoCe4Co8 cuboctahedra. There are two shorter (2.41 Å) and two longer (2.42 Å) Co–Co bond lengths. In the eighth Co site, Co is bonded to eight Co and four equivalent Al atoms to form distorted CoAl4Co8 cuboctahedra that share corners with twenty-four CoAl4Co8 cuboctahedra, edges with ten CoAl4Co8 cuboctahedra, and faces with fourteen CoCeAl2Co9 cuboctahedra. All Co–Co bond lengths are 2.33 Å. All Co–Al bond lengths are 3.14 Å. In the ninth Co site, Co is bonded to two equivalent Ce, eight Co, and two equivalent Al atoms to form CoCe2Al2Co8 cuboctahedra that share corners with eighteen CoCeAl2Co9 cuboctahedra, edges with ten CoAl4Co8 cuboctahedra, and faces with sixteen CoCeAl2Co9 cuboctahedra. There are one shorter (2.33 Å) and one longer (2.48 Å) Co–Co bond lengths. Both Co–Al bond lengths are 3.05 Å. In the tenth Co site, Co is bonded to four Ce and eight Co atoms to form CoCe4Co8 cuboctahedra that share corners with eighteen CoCeAl2Co9 cuboctahedra, edges with ten CoCe4Co8 cuboctahedra, and faces with ten CoCe4Co8 cuboctahedra. There are one shorter (2.40 Å) and one longer (2.41 Å) Co–Co bond lengths. In the eleventh Co site, Co is bonded to four equivalent Ce and eight Co atoms to form a mixture of edge, face, and corner-sharing CoCe4Co8 cuboctahedra. Both Co–Co bond lengths are 2.41 Å. Al is bonded in a 6-coordinate geometry to eighteen Co atoms.