Materials Data on LiGaBH3O5 by Materials Project

LiGaBH3O5 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two LiGaBH3O5 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent GaO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.03 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra. There is one shorter (1.85 Å) and three longer (1.86 Å) Ga–O bond length. B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ga3+ and one H1+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Ga3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Ga3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Ga3+, and one B3+ atom.