Materials Data on BaGaH5 by Materials Project

BaGaH5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven H1- atoms. There are a spread of Ba–H bond distances ranging from 2.69–2.98 Å. Ga3+ is bonded in a tetrahedral geometry to four H1- atoms. There is one shorter (1.57 Å) and three longer (1.61 Å) Ga–H bond length. There are five inequivalent H1- sites. In the first H1- site, H1- is bonded in a single-bond geometry to two equivalent Ba2+ and one Ga3+ atom. In the second H1- site, H1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Ga3+ atom. In the third H1- site, H1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Ga3+ atom. In the fourth H1- site, H1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Ga3+ atom. In the fifth H1- site, H1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing HBa4 tetrahedra.