Materials Data on NaV3F7 by Materials Project

Abstract

NaV3F7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.40–2.93 Å. There are three inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of V–F bond distances ranging from 2.08–2.16 Å. In the second V2+ site, V2+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of V–F bond distances ranging from 2.06–2.16 Å. In the third V2+ site, V2+ is bonded in a distorted square co-planar geometry to four F1- atoms. There are two shorter (2.08 Å) and two longer (2.19 Å) V–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent V2+ atoms. In the second F1- site, F1- is bonded to two equivalent Na1+ and two V2+ atoms to form a mixture of distorted edge and corner-sharing FNa2V2 tetrahedra. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and three V2+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two V2+ atoms.