Materials Data on Na3Sb3(PO7)2 by Materials Project

Abstract

Na3Sb3(PO7)2 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 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.83 Å. In the second Na1+ site, Na1+ is bonded to eight O2- atoms to form NaO8 hexagonal bipyramids that share corners with two equivalent PO4 tetrahedra and edges with six SbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.53–2.68 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four SbO6 octahedra, corners with two equivalent PO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Sb–O bond distances ranging from 1.96–2.06 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent SbO6 octahedra, corners with two equivalent PO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Sb–O bond distances ranging from 1.97–2.08 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid and corners with three SbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Sb5+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Sb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Sb5+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Sb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Sb5+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom.