Materials Data on Ba5(Ga3H)2 by Materials Project
Ba5(Ga3H)2 crystallizes in the trigonal P3c1 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 2-coordinate geometry to four Ga and two H atoms. There are a spread of Ba–Ga bond distances ranging from 3.39–3.57 Å. There are one shorter (2.60 Å) and one longer (2.62 Å) Ba–H bond lengths. In the second Ba site, Ba is bonded in a distorted single-bond geometry to six Ga and one H atom. There are three shorter (3.43 Å) and three longer (3.48 Å) Ba–Ga bond lengths. The Ba–H bond length is 2.72 Å. In the third Ba site, Ba is bonded in a distorted single-bond geometry to six Ga and one H atom. There are three shorter (3.44 Å) and three longer (3.45 Å) Ba–Ga bond lengths. The Ba–H bond length is 2.63 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to four Ba and four Ga atoms. There are two shorter (2.71 Å) and two longer (2.74 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 8-coordinate geometry to four Ba and four Ga atoms. Both Ga–Ga bond lengths are 2.71 Å. There are two inequivalent H sites. In the first H site, H is bonded to four Ba atoms to form corner-sharing HBa4 tetrahedra. In the second H site, H is bonded to four Ba atoms to form corner-sharing HBa4 tetrahedra.