Materials Data on NaVF3 by Materials Project

Abstract

NaVF3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.29–2.86 Å. V2+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 38–41°. There are four shorter (2.12 Å) and two longer (2.13 Å) V–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Na1+ and two equivalent V2+ atoms to form distorted corner-sharing FNa2V2 trigonal pyramids. In the second F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent V2+ atoms.