Materials Data on LaCo5H3 by Materials Project

Abstract

LaCo5H3 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to two equivalent Co and six H atoms. Both La–Co bond lengths are 2.87 Å. There are four shorter (2.39 Å) and two longer (2.52 Å) La–H bond lengths. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to eight Co atoms. There are a spread of Co–Co bond distances ranging from 2.38–2.62 Å. In the second Co site, Co is bonded in a distorted single-bond geometry to one La, two equivalent Co, and one H atom. The Co–H bond length is 1.75 Å. In the third Co site, Co is bonded in a linear geometry to two equivalent Co and two equivalent H atoms. Both Co–H bond lengths are 1.63 Å. In the fourth Co site, Co is bonded in a distorted square co-planar geometry to two equivalent Co and four H atoms. There is two shorter (1.60 Å) and two longer (2.02 Å) Co–H bond length. There are two inequivalent H sites. In the first H site, H is bonded to two equivalent La and four Co atoms to form HLa2Co4 octahedra that share corners with four equivalent HLa2Co4 octahedra, corners with four equivalent HLa2Co2 tetrahedra, and edges with four equivalent HLa2Co2 tetrahedra. The corner-sharing octahedral tilt angles are 0°. In the second H site, H is bonded to two equivalent La and two Co atoms to form HLa2Co2 tetrahedra that share corners with two equivalent HLa2Co4 octahedra, corners with six equivalent HLa2Co2 tetrahedra, edges with two equivalent HLa2Co4 octahedra, and an edgeedge with one HLa2Co2 tetrahedra. The corner-sharing octahedral tilt angles are 63°.