Materials Data on Na5P3O10 by Materials Project

Abstract

Na5P3O10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.60 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 2.34–3.03 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.48 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–55°. There is three shorter (1.53 Å) and one longer (1.68 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.62 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom.