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DOE OSTI2020

Materials Data on GaH3 by Materials Project

GaH3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ga3+ is bonded to twelve H1- atoms to form a mixture of corner, edge, and face-sharing GaH12 cuboctahedra. There are four shorter (2.03 Å) and eight longer (2.16 Å) Ga–H bond lengths. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a 4-coordinate geometry to four equivalent Ga3+ atoms. In the second H1- site, H1- is bonded in a square co-planar geometry to four equivalent Ga3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on GaH by Materials Project

GaH is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ga is bonded to four equivalent H atoms to form corner-sharing GaH4 tetrahedra. There are one shorter (1.93 Å) and three longer (2.07 Å) Ga–H bond lengths. H is bonded to four equivalent Ga atoms to form corner-sharing HGa4 tetrahedra.

36 MATERIALS SCIENCE↗