Materials Data on Na4PbO4 by Materials Project

Abstract

Na4PbO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four NaO5 square pyramids, corners with four equivalent NaO4 tetrahedra, corners with four equivalent PbO4 tetrahedra, and edges with two equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.42 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with three equivalent NaO5 square pyramids, a cornercorner with one PbO4 tetrahedra, corners with five NaO4 tetrahedra, edges with five NaO5 square pyramids, an edgeedge with one NaO4 tetrahedra, and edges with two equivalent PbO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.40–2.65 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with three equivalent NaO5 square pyramids, corners with three NaO4 tetrahedra, corners with three equivalent PbO4 tetrahedra, edges with five NaO5 square pyramids, an edgeedge with one PbO4 tetrahedra, and edges with two equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.61 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four NaO5 square pyramids, corners with four equivalent NaO4 tetrahedra, corners with four equivalent PbO4 tetrahedra, and edges with three NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.32–2.36 Å. Pb4+ is bonded to four O2- atoms to form PbO4 tetrahedra that share corners with four NaO5 square pyramids, corners with eight NaO4 tetrahedra, and edges with three NaO5 square pyramids. There are a spread of Pb–O bond distances ranging from 2.07–2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Pb4+ atom to form ONa5Pb octahedra that share corners with two equivalent ONa5Pb octahedra, corners with six equivalent ONa3Pb tetrahedra, and edges with six ONa5Pb octahedra. The corner-sharing octahedra tilt angles range from 8–12°. In the second O2- site, O2- is bonded to five Na1+ and one Pb4+ atom to form ONa5Pb octahedra that share corners with two equivalent ONa5Pb octahedra, corners with two equivalent ONa3Pb tetrahedra, and edges with nine ONa5Pb octahedra. The corner-sharing octahedra tilt angles range from 12–22°. In the third O2- site, O2- is bonded to five Na1+ and one Pb4+ atom to form ONa5Pb octahedra that share corners with four ONa5Pb octahedra, corners with two equivalent ONa3Pb tetrahedra, and edges with eight ONa5Pb octahedra. The corner-sharing octahedra tilt angles range from 8–22°. In the fourth O2- site, O2- is bonded to three Na1+ and one Pb4+ atom to form ONa3Pb tetrahedra that share corners with ten ONa5Pb octahedra and an edgeedge with one ONa3Pb tetrahedra. The corner-sharing octahedra tilt angles range from 57–65°.