DOI: 10.17188/1298189
title: Materials Data on Li8V11O22 by Materials Project

description: Li8V11O22 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra, edges with four LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Li–O bond distances ranging from 2.08–2.30 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra, edges with four LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Li–O bond distances ranging from 2.16–2.30 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra, edges with four LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Li–O bond distances ranging from 2.09–2.35 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra, edges with three LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Li–O bond distances ranging from 2.12–2.29 Å. There are six inequivalent V+3.27+ sites. In the first V+3.27+ site, V+3.27+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with five LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of V–O bond distances ranging from 2.03–2.10 Å. In the second V+3.27+ site, V+3.27+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO6 octahedra, edges with five LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of V–O bond distances ranging from 2.01–2.11 Å. In the third V+3.27+ site, V+3.27+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There is two shorter (1.95 Å) and four longer (2.01 Å) V–O bond length. In the fourth V+3.27+ site, V+3.27+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five LiO6 octahedra, edges with four LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of V–O bond distances ranging from 2.03–2.08 Å. In the fifth V+3.27+ site, V+3.27+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of V–O bond distances ranging from 1.90–2.03 Å. In the sixth V+3.27+ site, V+3.27+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five LiO6 octahedra, edges with four LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of V–O bond distances ranging from 1.99–2.11 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three V+3.27+ atoms to form OLi2V3 square pyramids that share corners with nine OLi2V3 square pyramids, edges with three OLi3V3 octahedra, and edges with five OLi2V3 square pyramids. In the second O2- site, O2- is bonded to two Li1+ and three V+3.27+ atoms to form OLi2V3 square pyramids that share a cornercorner with one OLi3V3 octahedra, corners with eight OLi2V3 square pyramids, edges with three OLi3V3 octahedra, and edges with five OLi2V3 square pyramids. The corner-sharing octahedral tilt angles are 3°. In the third O2- site, O2- is bonded to three Li1+ and three V+3.27+ atoms to form OLi3V3 octahedra that share corners with two OLi3V3 octahedra, corners with four OLi2V3 square pyramids, an edgeedge with one OLi3V3 octahedra, and edges with eleven OLi2V3 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O2- site, O2- is bonded to three Li1+ and three V+3.27+ atoms to form OLi3V3 octahedra that share a cornercorner with one OLi3V3 octahedra, corners with five OLi2V3 square pyramids, edges with two OLi3V3 octahedra, and edges with ten OLi2V3 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the fifth O2- site, O2- is bonded to two Li1+ and three V+3.27+ atoms to form OLi2V3 square pyramids that share a cornercorner with one OLi3V3 octahedra, corners with eight OLi2V3 square pyramids, edges with four OLi3V3 octahedra, and edges with four OLi2V3 square pyramids. The corner-sharing octahedral tilt angles are 7°. In the sixth O2- site, O2- is bonded to two Li1+ and three V+3.27+ atoms to form OLi2V3 square pyramids that share corners with nine OLi2V3 square pyramids, edges with four OLi3V3 octahedra, and edges with four OLi2V3 square pyramids. In the seventh O2- site, O2- is bonded to two Li1+ and three V+3.27+ atoms to form OLi2V3 square pyramids that share a cornercorner with one OLi3V3 octahedra, corners with eight OLi2V3 square pyramids, edges with two equivalent OLi3V3 octahedra, and edges with six OLi2V3 square pyramids. The corner-sharing octahedral tilt angles are 2°. In the eighth O2- site, O2- is bonded to two Li1+ and three V+3.27+ atoms to form OLi2V3 square pyramids that share corners with two OLi3V3 octahedra, corners with seven OLi2V3 square pyramids, edges with two equivalent OLi3V3 octahedra, and edges with six OLi2V3 square pyramids. The corner-sharing octahedra tilt angles range from 5–8°. In the ninth O2- site, O2- is bonded to two equivalent Li1+ and three V+3.27+ atoms to form OLi2V3 square pyramids that share corners with nine OLi2V3 square pyramids, an edgeedge with one OLi3V3 octahedra, and edges with seven OLi2V3 square pyramids. In the tenth O2- site, O2- is bonded to two equivalent Li1+ and three V+3.27+ atoms to form OLi2V3 square pyramids that share corners with two OLi3V3 octahedra, corners with seven OLi2V3 square pyramids, edges with two OLi3V3 octahedra, and edges with six OLi2V3 square pyramids. The corner-sharing octahedra tilt angles range from 4–6°. In the eleventh O2- site, O2- is bonded to two equivalent Li1+ and three V+3.27+ atoms to form OLi2V3 square pyramids that share corners with two OLi3V3 octahedra, corners with seven OLi2V3 square pyramids, and edges with eight OLi2V3 square pyramids. The corner-sharing octahedral tilt angles are 3°.