Materials Data on Na3VF6 by Materials Project

Abstract

Na3VF6 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 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–2.76 Å. In the second Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with six equivalent VF6 octahedra. The corner-sharing octahedra tilt angles range from 34–41°. There are a spread of Na–F bond distances ranging from 2.25–2.35 Å. V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 34–41°. There is four shorter (1.98 Å) and two longer (1.99 Å) V–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one V3+ atom. In the second F1- site, F1- is bonded in a 5-coordinate geometry to four Na1+ and one V3+ atom. In the third F1- site, F1- is bonded to three Na1+ and one V3+ atom to form distorted corner-sharing FNa3V tetrahedra.