Materials Data on Ce4Al23Ni6 by Materials Project

Abstract

Ce4Ni6Al23 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 11-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Ce–Ni bond lengths are 3.26 Å. There are a spread of Ce–Al bond distances ranging from 3.06–3.41 Å. In the second Ce site, Ce is bonded in a 11-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Ce–Ni bond lengths are 3.29 Å. There are a spread of Ce–Al bond distances ranging from 3.07–3.38 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 7-coordinate geometry to two equivalent Ce and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.37–2.53 Å. In the second Ni site, Ni is bonded in a 7-coordinate geometry to nine Al atoms. There are a spread of Ni–Al bond distances ranging from 2.42–2.81 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Ce and eight Al atoms. There are a spread of Ni–Al bond distances ranging from 2.39–2.55 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Ce, two Ni, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.89 Å. In the second Al site, Al is bonded in a distorted trigonal planar geometry to three Ni and two Al atoms. There are one shorter (2.72 Å) and one longer (2.73 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to four Ce and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.88–3.19 Å. In the fourth Al site, Al is bonded to two Ce, two equivalent Ni, and eight Al atoms to form distorted face-sharing AlCe2Al8Ni2 cuboctahedra. There are two shorter (2.74 Å) and one longer (2.84 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 3-coordinate geometry to one Ce, three equivalent Ni, and six Al atoms. There are two shorter (2.62 Å) and one longer (2.66 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ce and three equivalent Ni atoms. In the seventh Al site, Al is bonded in a distorted bent 150 degrees geometry to three Ce, two Ni, and three Al atoms. In the eighth Al site, Al is bonded in a distorted single-bond geometry to three Ce, one Ni, and four Al atoms. Both Al–Al bond lengths are 2.91 Å. In the ninth Al site, Al is bonded in a 3-coordinate geometry to two equivalent Ce, three Ni, and one Al atom. In the tenth Al site, Al is bonded in a 2-coordinate geometry to three Ce, two equivalent Ni, and one Al atom. In the eleventh Al site, Al is bonded in a 12-coordinate geometry to four equivalent Ce and six Al atoms. In the twelfth Al site, Al is bonded in a distorted trigonal non-coplanar geometry to one Ce, three Ni, and one Al atom.