Materials Data on KGaO2 by Materials Project

Abstract

KGaO2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.04 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.62–2.83 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.86–1.88 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.88 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Ga3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent K1+ and two Ga3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two equivalent Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two equivalent Ga3+ atoms.