Materials Data on Na5GaO4 by Materials Project

Abstract

Na5GaO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.83 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.49 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with two equivalent GaO4 tetrahedra, and an edgeedge with one GaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.38–2.57 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.45 Å. In the fifth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.62 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra and an edgeedge with one NaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.87–1.91 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing ONa5Ga octahedra. The corner-sharing octahedra tilt angles range from 54–72°. In the second O2- site, O2- is bonded to five Na1+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing ONa5Ga octahedra. The corner-sharing octahedra tilt angles range from 54–70°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Ga3+ atom.