Materials Data on MgGaH5 by Materials Project

MgGaH5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six H1- atoms to form MgH6 octahedra that share corners with two equivalent MgH6 octahedra and corners with four equivalent GaH4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mg–H bond distances ranging from 1.82–2.05 Å. Ga3+ is bonded to four H1- atoms to form GaH4 tetrahedra that share corners with four equivalent MgH6 octahedra. The corner-sharing octahedra tilt angles range from 31–45°. There are a spread of Ga–H bond distances ranging from 1.59–1.61 Å. There are five inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one Ga3+ atom. In the second H1- site, H1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Ga3+ atom. In the third H1- site, H1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Ga3+ atom. In the fourth H1- site, H1- is bonded in a bent 150 degrees geometry to two equivalent Mg2+ atoms. In the fifth H1- site, H1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Ga3+ atom.