Materials Data on Li4V5O10 by Materials Project

Abstract

Li4V5O10 crystallizes in the triclinic P1 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 a cornercorner with one LiO6 octahedra, corners with five VO6 octahedra, edges with five VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. There are a spread of Li–O bond distances ranging from 2.04–2.39 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO6 octahedra, edges with five LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Li–O bond distances ranging from 2.00–2.36 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five VO6 octahedra, edges with four LiO6 octahedra, and edges with seven VO6 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. There are a spread of Li–O bond distances ranging from 2.06–2.41 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five VO6 octahedra, edges with five LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Li–O bond distances ranging from 2.13–2.24 Å. There are five inequivalent V+3.20+ sites. In the first V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 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 6–17°. There are a spread of V–O bond distances ranging from 1.97–2.13 Å. In the second V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four VO6 octahedra, edges with four 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 2.00–2.14 Å. In the third V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 octahedra, corners with four LiO6 octahedra, edges with three LiO6 octahedra, and edges with seven VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of V–O bond distances ranging from 1.94–2.13 Å. In the fourth V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with seven VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of V–O bond distances ranging from 1.99–2.13 Å. In the fifth V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one 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 5–14°. There are a spread of V–O bond distances ranging from 1.80–2.17 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and four V+3.20+ atoms to form OLiV4 square pyramids that share corners with three OLi4V2 octahedra, corners with six OLi3V2 square pyramids, edges with three OLi3V3 octahedra, and edges with five OLiV4 square pyramids. The corner-sharing octahedra tilt angles range from 2–5°. In the second O2- site, O2- is bonded to three Li1+ and two V+3.20+ atoms to form distorted OLi3V2 square pyramids that share corners with two OLi3V3 octahedra, corners with seven OLiV4 square pyramids, edges with six OLi3V3 octahedra, and edges with two OLi3V2 square pyramids. The corner-sharing octahedra tilt angles range from 10–21°. In the third O2- site, O2- is bonded to one Li1+ and four V+3.20+ atoms to form OLiV4 square pyramids that share corners with three OLi3V3 octahedra, corners with six OLiV4 square pyramids, edges with four OLi3V3 octahedra, and edges with four OLiV4 square pyramids. The corner-sharing octahedra tilt angles range from 3–11°. In the fourth O2- site, O2- is bonded to three Li1+ and three V+3.20+ atoms to form OLi3V3 octahedra that share corners with two OLi4V2 octahedra, corners with four OLi3V2 square pyramids, edges with six OLi4V2 octahedra, and edges with six OLiV4 square pyramids. The corner-sharing octahedral tilt angles are 13°. In the fifth O2- site, O2- is bonded to three Li1+ and two V+3.20+ atoms to form OLi3V2 square pyramids that share corners with three OLi4V2 octahedra, corners with six OLiV4 square pyramids, edges with four OLi3V3 octahedra, and edges with four OLiV4 square pyramids. The corner-sharing octahedra tilt angles range from 2–10°. In the sixth O2- site, O2- is bonded to four Li1+ and two V+3.20+ atoms to form OLi4V2 octahedra that share corners with two OLi3V3 octahedra, corners with four OLiV4 square pyramids, edges with six OLi3V3 octahedra, and edges with six OLi3V2 square pyramids. The corner-sharing octahedra tilt angles range from 12–13°. In the seventh O2- site, O2- is bonded to two Li1+ and three V+3.20+ atoms to form OLi2V3 square pyramids that share corners with three OLi3V3 octahedra, corners with six OLi3V2 square pyramids, edges with three OLi4V2 octahedra, and edges with five OLiV4 square pyramids. The corner-sharing octahedra tilt angles range from 2–12°. In the eighth O2- site, O2- is bonded to one Li1+ and four V+3.20+ atoms to form OLiV4 square pyramids that share corners with two OLi4V2 octahedra, corners with seven OLiV4 square pyramids, edges with six OLi3V3 octahedra, and edges with two OLiV4 square pyramids. The corner-sharing octahedra tilt angles range from 6–7°. In the ninth O2- site, O2- is bonded to four Li1+ and two V+3.20+ atoms to form OLi4V2 octahedra that share corners with two OLi4V2 octahedra, corners with four OLi3V2 square pyramids, edges with five OLi3V3 octahedra, and edges with seven OLiV4 square pyramids. The corner-sharing octahedra tilt angles range from 6–12°. In the tenth O2- site, O2- is bonded to two Li1+ and four V+3.20+ atoms to form OLi2V4 octahedra that share corners with two OLi3V3 octahedra, corners with four OLiV4 square pyramids, edges with five OLi3V3 octahedra, and edges with seven OLiV4 square pyramids. The corner-sharing octahedra tilt angles range from 6–13°.