Materials Data on Na2SeO3 by Materials Project

Abstract

Na2SeO3 crystallizes in the monoclinic P2_1/c 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 a mixture of distorted edge and corner-sharing NaO6 octahedra. The corner-sharing octahedra tilt angles range from 16–34°. There are a spread of Na–O bond distances ranging from 2.39–2.66 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NaO6 octahedra. The corner-sharing octahedra tilt angles range from 16–34°. There are a spread of Na–O bond distances ranging from 2.39–2.75 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.74 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and one Se4+ atom to form distorted ONa3Se trigonal pyramids that share corners with two equivalent ONa5Se octahedra, corners with two equivalent ONa3Se trigonal pyramids, and edges with three equivalent ONa5Se octahedra. The corner-sharing octahedra tilt angles range from 82–87°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Se4+ atom. In the third O2- site, O2- is bonded to five Na1+ and one Se4+ atom to form distorted ONa5Se octahedra that share corners with four equivalent ONa5Se octahedra, corners with two equivalent ONa3Se trigonal pyramids, edges with two equivalent ONa5Se octahedra, and edges with three equivalent ONa3Se trigonal pyramids. The corner-sharing octahedra tilt angles range from 1–16°.