Materials Data on Li3VF5 by Materials Project
Li3VF5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.84–2.49 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form distorted LiF5 trigonal bipyramids that share corners with two equivalent VF6 octahedra, edges with two equivalent VF6 octahedra, and an edgeedge with one LiF5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 46–74°. There are a spread of Li–F bond distances ranging from 1.96–2.59 Å. In the third Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.86–2.07 Å. V2+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra, corners with two equivalent LiF5 trigonal bipyramids, and edges with two equivalent LiF5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of V–F bond distances ranging from 2.05–2.16 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V2+ atom. In the second F1- site, F1- is bonded to two Li1+ and two equivalent V2+ atoms to form distorted FLi2V2 trigonal pyramids that share corners with three equivalent FLi3V tetrahedra and corners with two equivalent FLi2V2 trigonal pyramids. In the third F1- site, F1- is bonded to three Li1+ and one V2+ atom to form distorted FLi3V tetrahedra that share corners with two equivalent FLi3V tetrahedra and corners with three equivalent FLi2V2 trigonal pyramids. In the fourth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one V2+ atom. In the fifth F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ and one V2+ atom.