Materials Data on NaNb2O4 by Materials Project

Abstract

NaNb2O4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.56 Å. There are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six O2- atoms to form distorted edge-sharing NbO6 pentagonal pyramids. There are four shorter (2.12 Å) and two longer (2.14 Å) Nb–O bond lengths. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six O2- atoms to form distorted edge-sharing NbO6 pentagonal pyramids. There are a spread of Nb–O bond distances ranging from 2.11–2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Na1+ and three Nb+3.50+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Na1+ and three Nb+3.50+ atoms. In the third O2- site, O2- is bonded to two equivalent Na1+ and three Nb+3.50+ atoms to form a mixture of distorted edge, face, and corner-sharing ONa2Nb3 trigonal bipyramids.