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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaGaO2 by Materials Project

NaGaO2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent NaO4 tetrahedra and corners with eight equivalent GaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.36 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four equivalent GaO4 tetrahedra and corners with eight equivalent NaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.86–1.88 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Ga3+ atoms to form distorted corner-sharing ONa2Ga2 trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Ga3+ atoms to form distorted corner-sharing ONa2Ga2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaGaO2 by Materials Project

NaGaO2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.41 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with eight GaO4 tetrahedra and corners with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.33–2.45 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four GaO4 tetrahedra and corners with four equivalent NaO4 trigonal pyramids. There is two shorter (1.87 Å) and two longer (1.88 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four GaO4 tetrahedra and corners with four equivalent NaO4 trigonal pyramids. There is three shorter (1.87 Å) and one longer (1.88 Å) Ga–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+ and two Ga3+ atoms to form distorted corner-sharing ONa2Ga2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two equivalent Ga3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two equivalent Ga3+ atoms.

36 MATERIALS SCIENCE↗