Materials Data on Na3SbP2O9 by Materials Project

Abstract

Na3SbP2O9 crystallizes in the orthorhombic P2_12_12_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 2.31–2.95 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five PO4 tetrahedra and edges with two equivalent SbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.22–2.70 Å. In the third 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 2.34–2.98 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Sb–O bond distances ranging from 1.98–2.03 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 two equivalent NaO6 octahedra and corners with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–63°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SbO6 octahedra and corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to two Na1+ and two equivalent Sb5+ atoms to form distorted corner-sharing ONa2Sb2 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Sb5+, 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 2-coordinate geometry to two Na1+, one Sb5+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Sb5+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Sb5+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like 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.