Materials Data on NaPO3 by Materials Project

Abstract

NaPO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first 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 2.28–2.81 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with five PO4 tetrahedra, edges with two equivalent NaO6 octahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.35–2.57 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six PO4 tetrahedra and edges with four NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.40–2.47 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–69°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five NaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–70°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NaO6 octahedra, corners with two PO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–62°. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. There are nine 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 rectangular see-saw-like 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 distorted trigonal planar geometry to two Na1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two P5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two P5+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom.