Materials Data on Na5SbO5 by Materials Project

Abstract

Na5SbO5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three 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 equivalent NaO5 square pyramids, corners with three equivalent NaO5 trigonal bipyramids, edges with three equivalent SbO6 octahedra, edges with three equivalent NaO5 square pyramids, and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.29–2.45 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 equivalent NaO5 square pyramids, corners with two equivalent NaO5 trigonal bipyramids, edges with two equivalent SbO6 octahedra, edges with two equivalent NaO5 square pyramids, and edges with three equivalent NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Na–O bond distances ranging from 2.30–2.54 Å. In the third Na1+ site, Na1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.24 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 equivalent NaO5 square pyramids, edges with four equivalent NaO5 square pyramids, and edges with six equivalent NaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sb–O bond distances ranging from 2.01–2.23 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Sb5+ atom to form distorted ONa5Sb octahedra that share corners with four equivalent ONa5Sb octahedra and edges with ten ONa4Sb2 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. 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 0–28°. In the third O2- site, O2- is bonded to four Na1+ and two equivalent Sb5+ atoms to form ONa4Sb2 octahedra that share corners with six ONa4Sb2 octahedra and edges with ten ONa5Sb octahedra. The corner-sharing octahedra tilt angles range from 0–15°.