Materials Data on Li7V4O11F by Materials Project

Abstract

Li7V4O11F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two VO6 octahedra, corners with three LiO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–20°. There are a spread of Li–O bond distances ranging from 1.98–2.41 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two VO5F octahedra, corners with four LiO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of Li–O bond distances ranging from 1.99–2.63 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two VO6 octahedra, corners with three LiO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–21°. There are a spread of Li–O bond distances ranging from 2.06–2.19 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- and one F1- atom to form LiO5F octahedra that share corners with two VO6 octahedra, corners with three LiO6 octahedra, edges with five LiO6 octahedra, and edges with five VO5F octahedra. The corner-sharing octahedra tilt angles range from 5–18°. There are a spread of Li–O bond distances ranging from 2.03–2.33 Å. The Li–F bond length is 2.04 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two VO5F octahedra, corners with four LiO6 octahedra, edges with five VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–27°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- and one F1- atom to form LiO5F octahedra that share corners with two VO5F octahedra, corners with four LiO6 octahedra, edges with five LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. The Li–F bond length is 1.96 Å. In the seventh Li1+ site, Li1+ is bonded to five O2- and one F1- atom to form distorted LiO5F octahedra that share corners with two VO6 octahedra, corners with three LiO6 octahedra, edges with five LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–27°. There are a spread of Li–O bond distances ranging from 1.97–2.31 Å. The Li–F bond length is 2.54 Å. There are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO5F octahedra, corners with four LiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of V–O bond distances ranging from 1.88–2.10 Å. In the second V4+ site, V4+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with two VO6 octahedra, corners with three LiO6 octahedra, edges with two equivalent VO5F octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of V–O bond distances ranging from 1.86–2.07 Å. The V–F bond length is 2.15 Å. In the third V4+ site, V4+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with two VO5F octahedra, corners with four LiO6 octahedra, edges with two equivalent VO5F octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–21°. There are a spread of V–O bond distances ranging from 1.81–2.05 Å. The V–F bond length is 2.18 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with three LiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of V–O bond distances ranging from 1.91–2.06 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two V4+ atoms to form OLi4V2 octahedra that share corners with two OLi4V2 octahedra, corners with two OLi3V2 square pyramids, edges with seven OLi4V2 octahedra, and edges with four OLi3V2 square pyramids. The corner-sharing octahedra tilt angles range from 4–10°. In the second O2- site, O2- is bonded to four Li1+ and two V4+ atoms to form OLi4V2 octahedra that share corners with two OLi4V2 octahedra, corners with two OLi3V2 square pyramids, edges with seven OLi4V2 octahedra, edges with two OLi3V2 square pyramids, and an edgeedge with one OLi3V2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 4–5°. In the third O2- site, O2- is bonded to four Li1+ and two V4+ atoms to form distorted OLi4V2 octahedra that share corners with two OLi4V2 octahedra, corners with two OLi3V2 square pyramids, edges with four OLi4V2 octahedra, edges with three OLi3V2 square pyramids, and edges with two equivalent OLi3V2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–12°. In the fourth O2- site, O2- is bonded to four Li1+ and two V4+ atoms to form distorted OLi4V2 octahedra that share corners with three OLi4V2 octahedra, corners with two OLi3V2 square pyramids, a cornercorner with one OLi3V2 trigonal bipyramid, edges with seven OLi4V2 octahedra, and edges with three OLi3V2 square pyramids. The corner-sharing octahedra tilt angles range from 1–10°. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and two V4+ atoms. In the sixth O2- site, O2- is bonded to three Li1+ and two V4+ atoms to form OLi3V2 square pyramids that share corners with three OLi4V2 octahedra, corners with three OLi3V2 square pyramids, corners with two equivalent OLi3V2 trigonal bipyramids, edges with four OLi4V2 octahedra, and an edgeedge with one OLi3V2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 2–8°. In the seventh O2- site, O2- is bonded to three Li1+ and two V4+ atoms to form OLi3V2 square pyramids that share corners with three OLi4V2 octahedra, corners with five OLi3V2 square pyramids, edges with four OLi4V2 octahedra, edges with two OLi3V2 square pyramids, and an edgeedge with one OLi3V2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 6–17°. In the eighth O2- site, O2- is bonded to three Li1+ and two V4+ atoms to form distorted OLi3V2 trigonal bipyramids that share corners with two OLi4V2 octahedra, corners with four OLi3V2 square pyramids, edges with three OLi4V2 octahedra, and edges with three OLi3V2 square pyramids. The corner-sharing octahedra tilt angles range from 16–21°. In the ninth O2- site, O2- is bonded to three Li1+ and two V4+ atoms to form distorted OLi3V2 square pyramids that share corners with two OLi4V2 octahedra, corners with five OLi3V2 square pyramids, a cornercorner with one OLi3V2 trigonal bipyramid, edges with three OLi4V2 octahedra, edges with two OLi3V2 square pyramids, and an edgeedge with one OLi3V2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 4–7°. In the tenth O2- site, O2- is bonded to four Li1+ and two V4+ atoms to form OLi4V2 octahedra that share corners with three OLi4V2 octahedra, corners with two OLi3V2 square pyramids, a cornercorner with one OLi3V2 trigonal bipyramid, edges with five OLi4V2 octahedra, and edges with five OLi3V2 square pyramids. The corner-sharing octahedra tilt angles range from 4–12°. In the eleventh O2- site, O2- is bonded to three Li1+ and two V4+ atoms to form OLi3V2 square pyramids that share corners with two OLi4V2 octahedra, corners with three OLi3V2 square pyramids, a cornercorner with one OLi3V2 trigonal bipyramid, edges with six OLi4V2 octahedra, and edges with two OLi3V2 square pyramids. The corner-sharing octahedra tilt angles range from 4–6°. F1- is bonded in a 5-coordinate geometry to three Li1+ and two V4+ atoms.