Materials Data on LiCaH3 by Materials Project
LiCaH3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Li1+ is bonded to six equivalent H1- atoms to form corner-sharing LiH6 octahedra. The corner-sharing octahedral tilt angles are 17°. All Li–H bond lengths are 1.85 Å. Ca2+ is bonded in a 9-coordinate geometry to nine equivalent H1- atoms. There are three shorter (2.34 Å) and six longer (2.57 Å) Ca–H bond lengths. H1- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three equivalent Ca2+ atoms.
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