Materials Data on Na4Sn3O8 by Materials Project
Na4Sn3O8 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent SnO6 octahedra, edges with five NaO6 octahedra, and edges with five equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–21°. There are a spread of Na–O bond distances ranging from 2.30–2.58 Å. In the second Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with three equivalent NaO6 octahedra, and edges with six equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 21°. All Na–O bond lengths are 2.46 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent NaO6 octahedra, edges with four equivalent SnO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Sn–O bond distances ranging from 2.08–2.22 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and two equivalent Sn4+ atoms to form ONa3Sn2 square pyramids that share corners with two equivalent ONa3Sn3 octahedra, corners with seven equivalent ONa3Sn2 square pyramids, edges with three equivalent ONa3Sn3 octahedra, and edges with five equivalent ONa3Sn2 square pyramids. The corner-sharing octahedra tilt angles range from 4–12°. In the second O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Sn4+ atoms to form ONa3Sn3 octahedra that share corners with six equivalent ONa3Sn2 square pyramids, edges with three equivalent ONa3Sn3 octahedra, and edges with nine equivalent ONa3Sn2 square pyramids.