Materials Data on NaNbO3 by Materials Project

Abstract

NaNbO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 12-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.78 Å. In the second Na1+ site, Na1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.57–2.97 Å. Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 18–26°. All Nb–O bond lengths are 2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Nb5+ atoms.