Materials Data on GaHO2 by Materials Project

Abstract

GaOOH crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing GaO6 pentagonal pyramids. There are a spread of Ga–O bond distances ranging from 2.01–2.12 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing GaO6 pentagonal pyramids. There are a spread of Ga–O bond distances ranging from 2.01–2.15 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ga3+ atoms to form a mixture of distorted corner and edge-sharing OGa4 tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ga3+ and one H1+ atom.