Materials Data on YCo3H2 by Materials Project

Abstract

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.