Materials Data on Na3NO4 by Materials Project

Abstract

Na3NO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.94 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–3.14 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.68 Å. N5+ is bonded in a tetrahedral geometry to four O2- atoms. All N–O bond lengths are 1.40 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to five Na1+ and one N5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one N5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to six Na1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one N5+ atom.