Materials Data on NaSb3O8 by Materials Project

Abstract

NaSb3O8 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with eight SbO6 octahedra and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of Na–O bond distances ranging from 2.23–2.37 Å. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with seven SbO6 octahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of Sb–O bond distances ranging from 1.99–2.09 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with four equivalent NaO6 octahedra, corners with four SbO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–64°. There are a spread of Sb–O bond distances ranging from 1.96–2.26 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three equivalent NaO6 octahedra, corners with five SbO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 41–63°. There are a spread of Sb–O bond distances ranging from 1.96–2.18 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Sb5+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two Sb5+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Sb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Sb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb5+ atoms.