Materials Data on LaNi5H6 by Materials Project

Abstract

LaNi5H6 crystallizes in the hexagonal P6mm space group. The structure is two-dimensional and consists of one LaNi5H6 sheet oriented in the (0, 0, 1) direction. La is bonded in a 6-coordinate geometry to six equivalent H atoms. All La–H bond lengths are 2.55 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent H atoms. All Ni–H bond lengths are 1.71 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to four equivalent H atoms. All Ni–H bond lengths are 1.66 Å. H is bonded in a 3-coordinate geometry to one La and three Ni atoms.