Materials Data on Ce2Co17H3 by Materials Project

Ce2Co17H3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 3-coordinate geometry to eight Co and three equivalent H atoms. There are two shorter (2.87 Å) and six longer (3.16 Å) Ce–Co bond lengths. All Ce–H bond lengths are 2.45 Å. In the second Ce site, Ce is bonded in a trigonal planar geometry to three equivalent H atoms. All Ce–H bond lengths are 2.40 Å. There are four 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 CoCe2Co10 cuboctahedra, corners with two equivalent HCe2Co4 octahedra, faces with six equivalent CoCe2Co10 cuboctahedra, and faces with four equivalent HCe2Co4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Co–Co bond distances ranging from 2.39–2.57 Å. In the second Co site, Co is bonded in a single-bond geometry to four Co and one H atom. Both Co–Co bond lengths are 2.65 Å. The Co–H bond length is 1.83 Å. In the third Co site, Co is bonded in a 2-coordinate geometry to one Ce and thirteen Co atoms. There are one shorter (2.33 Å) and three longer (2.62 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded in a single-bond geometry to three Co and one H atom. The Co–H bond length is 1.82 Å. H is bonded to two Ce and four Co atoms to form HCe2Co4 octahedra that share corners with two equivalent CoCe2Co10 cuboctahedra, corners with four equivalent HCe2Co4 octahedra, and faces with four equivalent CoCe2Co10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.