Materials Data on LiV2F5 by Materials Project

LiV2F5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.89–2.48 Å. V2+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 20–51°. There are a spread of V–F bond distances ranging from 2.10–2.21 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three equivalent V2+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent V2+ atoms. In the third F1- site, F1- is bonded to two equivalent Li1+ and two equivalent V2+ atoms to form distorted corner-sharing FLi2V2 trigonal pyramids.