Materials Data on Na3P3N3O7 by Materials Project

Abstract

Na3P3N3O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four PN2O2 tetrahedra and edges with two NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.25–2.91 Å. In the second 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 2.37–2.96 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six PN2O2 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.49–2.62 Å. In the fourth 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 2.34–2.77 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N+1.33- and two O2- atoms to form PN2O2 tetrahedra that share corners with two NaO6 octahedra and corners with two PN2O2 tetrahedra. The corner-sharing octahedra tilt angles range from 57–61°. There is one shorter (1.66 Å) and one longer (1.67 Å) P–N bond length. There is one shorter (1.51 Å) and one longer (1.54 Å) P–O bond length. In the second P5+ site, P5+ is bonded to two N+1.33- and two O2- atoms to form PN2O2 tetrahedra that share corners with two NaO6 octahedra and corners with two PN2O2 tetrahedra. The corner-sharing octahedra tilt angles range from 58–60°. Both P–N bond lengths are 1.66 Å. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. In the third P5+ site, P5+ is bonded to two N+1.33- and two O2- atoms to form PN2O2 tetrahedra that share corners with three NaO6 octahedra and corners with two PN2O2 tetrahedra. The corner-sharing octahedra tilt angles range from 44–63°. There is one shorter (1.66 Å) and one longer (1.67 Å) P–N bond length. There is one shorter (1.51 Å) and one longer (1.54 Å) P–O bond length. There are three inequivalent N+1.33- sites. In the first N+1.33- site, N+1.33- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second N+1.33- site, N+1.33- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third N+1.33- site, N+1.33- is bonded in a bent 120 degrees geometry to two P5+ atoms. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one P5+ atom.