Materials Data on LiV2F9 by Materials Project

Abstract

LiV2F9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are two shorter (2.06 Å) and two longer (2.12 Å) Li–F bond lengths. V4+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of V–F bond distances ranging from 1.77–1.97 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent V4+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two equivalent V4+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V4+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom.