Materials Data on NaPHO3 by Materials Project

Abstract

NaPHO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with five PO4 tetrahedra and an edgeedge with one NaO5 square pyramid. There are a spread of Na–O bond distances ranging from 2.33–2.63 Å. In the second Na1+ site, Na1+ is bonded in a distorted L-shaped geometry to three H1+ and two O2- atoms. There are a spread of Na–H bond distances ranging from 2.62–2.77 Å. Both Na–O bond lengths are 2.20 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NaO5 square pyramids and corners with two equivalent PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. In the second P4+ site, P4+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO5 square pyramids and corners with two equivalent PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one Na1+ atom. In the second H1+ site, H1+ is bonded in a 2-coordinate geometry to two equivalent Na1+ atoms. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one P4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one P4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one P4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one P4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P4+ atoms.