Materials Data on LaCo5H4 by Materials Project

Abstract

LaCo5H4 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to eight H atoms. There are a spread of La–H bond distances ranging from 2.42–2.61 Å. There are three 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 2.37–2.60 Å. In the second Co site, Co is bonded in a T-shaped geometry to two equivalent Co and three H atoms. There is two shorter (1.64 Å) and one longer (1.75 Å) Co–H bond length. In the third Co site, Co is bonded in a water-like geometry to two equivalent Co and two equivalent H atoms. Both Co–H bond lengths are 1.72 Å. There are two inequivalent H sites. In the first H site, H is bonded in a 3-coordinate geometry to two equivalent La and three Co atoms. In the second H site, H is bonded to two equivalent La and two equivalent Co atoms to form a mixture of edge and corner-sharing HLa2Co2 tetrahedra.