Materials Data on K2V(PO4)2 by Materials Project

Abstract

K2V(PO4)2 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.37 Å. V4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.63 Å) and four longer (2.01 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 K1+ and two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one V4+, and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to four equivalent K1+ and one V4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one P5+ atom.