Materials Data on Na3VP2O9 by Materials Project

Abstract

Na3VP2O9 crystallizes in the monoclinic C2/m 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 2.31–2.59 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.78 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent NaO6 octahedra, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Na–O bond distances ranging from 2.33–2.53 Å. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent VO6 octahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–67°. There are a spread of V–O bond distances ranging from 1.85–1.93 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 VO6 octahedra. The corner-sharing octahedra tilt angles range from 43–63°. There is two shorter (1.52 Å) and two longer (1.59 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and edges with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one V5+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two equivalent V5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V5+, and one P5+ atom.