Materials Data on Na5SbO5 by Materials Project

Abstract

Na5SbO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with two NaO5 square pyramids, corners with three NaO5 trigonal bipyramids, edges with three equivalent SbO6 octahedra, edges with three NaO5 square pyramids, and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.28–2.43 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with two equivalent SbO6 octahedra, corners with three NaO5 square pyramids, corners with two NaO5 trigonal bipyramids, edges with two equivalent SbO6 octahedra, edges with two equivalent NaO5 square pyramids, and edges with three NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Na–O bond distances ranging from 2.30–2.54 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with two equivalent SbO6 octahedra, corners with three NaO5 square pyramids, corners with two NaO5 trigonal bipyramids, edges with two equivalent SbO6 octahedra, edges with two equivalent NaO5 square pyramids, and edges with three NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Na–O bond distances ranging from 2.29–2.54 Å. In the fourth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with two NaO5 square pyramids, corners with three NaO5 trigonal bipyramids, edges with three equivalent SbO6 octahedra, edges with three NaO5 square pyramids, and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.28–2.45 Å. In the fifth Na1+ site, Na1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.23 Å) and two longer (2.37 Å) Na–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four NaO5 square pyramids, edges with four NaO5 square pyramids, and edges with six NaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sb–O bond distances ranging from 2.00–2.30 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing ONa5Sb octahedra. The corner-sharing octahedra tilt angles range from 1–25°. In the second O2- site, O2- is bonded to five Na1+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing ONa5Sb octahedra. The corner-sharing octahedra tilt angles range from 1–28°. In the third O2- site, O2- is bonded to five Na1+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing ONa5Sb octahedra. The corner-sharing octahedra tilt angles range from 1–27°. In the fourth O2- site, O2- is bonded to five Na1+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing ONa5Sb octahedra. The corner-sharing octahedra tilt angles range from 1–25°. In the fifth O2- site, O2- is bonded to four Na1+ and two equivalent Sb5+ atoms to form a mixture of edge and corner-sharing ONa4Sb2 octahedra. The corner-sharing octahedra tilt angles range from 0–15°.