DOE OSTI2020
NaSbO3 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 in a 1-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–3.02 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–2.61 Å. In the third Na1+ site, Na1+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–3.07 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are four shorter (2.50 Å) and two longer (2.56 Å) Na–O bond lengths. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Sb–O bond distances ranging from 2.00–2.04 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Sb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded to two Na1+ and two Sb5+ atoms to form a mixture of distorted edge and corner-sharing ONa2Sb2 tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and two Sb5+ atoms. In the sixth O2- site, O2- is bonded to two Na1+ and two Sb5+ atoms to form distorted corner-sharing ONa2Sb2 tetrahedra. In the seventh O2- site, O2- is bonded to two Na1+ and two Sb5+ atoms to form a mixture of edge and corner-sharing ONa2Sb2 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two equivalent Sb5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two equivalent Sb5+ atoms.