Materials Data on Na2TeO3 by Materials Project

Abstract

Na2TeO3 is Krennerite-derived structured and 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 edge and corner-sharing NaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–27°. There are a spread of Na–O bond distances ranging from 2.41–2.65 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–27°. There are a spread of Na–O bond distances ranging from 2.42–2.65 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. All Te–O bond lengths are 1.91 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Te4+ atom. In the second O2- site, O2- is bonded to five Na1+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing ONa5Te octahedra. The corner-sharing octahedra tilt angles range from 4–14°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Te4+ atom.