Materials Data on NaPHO3 by Materials Project

Abstract

NaPHO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and three O2- atoms. There are one shorter (2.68 Å) and one longer (2.73 Å) Na–H bond lengths. There are a spread of Na–O bond distances ranging from 2.19–2.27 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Na–H bond length is 2.62 Å. There are a spread of Na–O bond distances ranging from 2.27–2.71 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. In the second P4+ site, P4+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted bent 120 degrees geometry to two Na1+ atoms. In the second H1+ site, H1+ is bonded in a 1-coordinate geometry to one Na1+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one P4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two P4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one P4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one P4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one P4+ atom.