Materials Data on Na2V(PO4)2 by Materials Project

Abstract

Na2VP2O8 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.59–2.84 Å. V4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.63 Å) and four longer (1.99 Å) V–O bond length. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one V4+, and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Na1+ and one P5+ atom.