Materials Data on NaNb3O8 by Materials Project

Abstract

NaNb3O8 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Na1+ is bonded to five O2- atoms to form distorted edge-sharing NaO5 square pyramids. There are one shorter (2.31 Å) and four longer (2.50 Å) Na–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.38 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.78–2.52 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to four Nb5+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two equivalent Nb5+ atoms.