Materials Data on CaGaH5 by Materials Project

Abstract

CaGaH5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ca2+ is bonded to seven H1- atoms to form distorted CaH7 pentagonal bipyramids that share corners with two equivalent CaH7 pentagonal bipyramids, corners with four equivalent GaH4 tetrahedra, and edges with two equivalent CaH7 pentagonal bipyramids. There are a spread of Ca–H bond distances ranging from 2.27–2.34 Å. Ga3+ is bonded to four H1- atoms to form GaH4 tetrahedra that share corners with four equivalent CaH7 pentagonal bipyramids. There is two shorter (1.59 Å) and two longer (1.60 Å) Ga–H bond length. There are five inequivalent H1- sites. In the first H1- site, H1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Ga3+ atom. In the second H1- site, H1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ca2+ atoms. In the third H1- site, H1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Ga3+ atom. In the fourth H1- site, H1- is bonded in a bent 120 degrees geometry to one Ca2+ and one Ga3+ atom. In the fifth H1- site, H1- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one Ga3+ atom.