Materials Data on CaGaH4 by Materials Project

Abstract

CaGaH4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to four H1- atoms. There are a spread of Ca–H bond distances ranging from 2.24–2.30 Å. Ga2+ is bonded in a tetrahedral geometry to four H1- atoms. There are a spread of Ga–H bond distances ranging from 1.59–1.61 Å. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Ga2+ atom. In the second H1- site, H1- is bonded in a bent 120 degrees geometry to one Ca2+ and one Ga2+ atom. In the third H1- site, H1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Ga2+ atom. In the fourth H1- site, H1- is bonded in a bent 120 degrees geometry to one Ca2+ and one Ga2+ atom.