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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K3GaO3 by Materials Project

K3GaO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.56–2.91 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.79 Å) and two longer (2.80 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.15 Å. Ga3+ is bonded to four O2- atoms to form edge-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six K1+ and one Ga3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three K1+ and two equivalent Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KGaO2 by Materials Project

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 4-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.36 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.28 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 is three shorter (1.87 Å) and one longer (1.88 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There is two shorter (1.87 Å) and two longer (1.88 Å) Ga–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four K1+ and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four K1+ and two Ga3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and two equivalent Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three K1+ and two Ga3+ atoms.

36 MATERIALS SCIENCE↗