Materials Data on NaNbO3 by Materials Project

Abstract

NaNbO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 octahedra that share corners with nine equivalent NbO6 octahedra, edges with three equivalent NaO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–63°. There are three shorter (2.40 Å) and three longer (2.50 Å) Na–O bond lengths. Nb5+ is bonded to six equivalent O2- atoms to form distorted NbO6 octahedra that share corners with nine equivalent NaO6 octahedra, edges with three equivalent NbO6 octahedra, and a faceface with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 39–63°. There are three shorter (1.92 Å) and three longer (2.17 Å) Nb–O bond lengths. O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Nb5+ atoms.