Materials Data on Li3V4O11F by Materials Project
Li3V4O11F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.38 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.97–2.52 Å. The Li–F bond length is 1.96 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two VO6 octahedra and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 21–28°. There are a spread of Li–O bond distances ranging from 1.95–2.30 Å. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of V–O bond distances ranging from 1.73–2.30 Å. The V–F bond length is 2.02 Å. In the second V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.35 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one LiO6 octahedra and an edgeedge with one LiO6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of V–O bond distances ranging from 1.75–2.33 Å. In the fourth V5+ site, V5+ is bonded to five O2- and one F1- atom to form distorted VO5F octahedra that share a cornercorner with one LiO6 octahedra and an edgeedge with one LiO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of V–O bond distances ranging from 1.67–2.04 Å. The V–F bond length is 2.31 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two V5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two V5+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the fourth O2- site, O2- is bonded to two Li1+ and two V5+ atoms to form edge-sharing OLi2V2 tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two V5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V5+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two V5+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the tenth O2- site, O2- is bonded to two Li1+ and two V5+ atoms to form edge-sharing OLi2V2 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two V5+ atoms. F1- is bonded in a 2-coordinate geometry to one Li1+ and two V5+ atoms.