Materials Data on Na2VF5 by Materials Project

Abstract

Na2VF5 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 2.27–2.70 Å. In the second 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 2.28–2.93 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of V–F bond distances ranging from 1.94–2.07 Å. In the second V3+ site, V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of V–F bond distances ranging from 1.94–2.06 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Na1+ and one V3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one V3+ atom. In the third F1- site, F1- is bonded to two Na1+ and two V3+ atoms to form distorted corner-sharing FNa2V2 trigonal pyramids. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one V3+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one V3+ atom.