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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on YCo3H2 by Materials Project

YCo3H2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 9-coordinate geometry to nine equivalent H atoms. There are three shorter (2.42 Å) and six longer (2.48 Å) Y–H bond lengths. In the second Y site, Y is bonded in a 6-coordinate geometry to eighteen Co atoms. There are six shorter (2.85 Å) and twelve longer (3.16 Å) Y–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a single-bond geometry to two equivalent Y, two equivalent Co, and one H atom. There are one shorter (2.40 Å) and one longer (2.45 Å) Co–Co bond lengths. The Co–H bond length is 1.72 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Y and six equivalent Co atoms. In the third Co site, Co is bonded in an octahedral geometry to six equivalent H atoms. All Co–H bond lengths are 1.65 Å. H is bonded to three equivalent Y and two Co atoms to form a mixture of distorted corner, edge, and face-sharing HY3Co2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Co17H3 by Materials Project

Y2Co17H3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y is bonded in a distorted trigonal planar geometry to four Co and three equivalent H atoms. There are one shorter (2.99 Å) and three longer (3.23 Å) Y–Co bond lengths. All Y–H bond lengths are 2.42 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Y and ten Co atoms to form distorted CoY2Co10 cuboctahedra that share corners with four equivalent CoY2Co10 cuboctahedra, corners with two equivalent HY2Co4 octahedra, faces with four equivalent CoY2Co10 cuboctahedra, and faces with four equivalent HY2Co4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Co–Co bond distances ranging from 2.37–2.57 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 1.81 Å. In the third Co site, Co is bonded in a single-bond geometry to three Co and one H atom. The Co–Co bond length is 2.60 Å. The Co–H bond length is 1.83 Å. In the fourth Co site, Co is bonded in a 2-coordinate geometry to one Y and thirteen Co atoms. The Co–Co bond length is 2.32 Å. H is bonded to two equivalent Y and four Co atoms to form HY2Co4 octahedra that share corners with two equivalent CoY2Co10 cuboctahedra, corners with four equivalent HY2Co4 octahedra, and faces with four equivalent CoY2Co10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗