DOI: 10.17188/1295281
title: Materials Data on Li6V5O12 by Materials Project

description: Li6V5O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six 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 four LiO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of Li–O bond distances ranging from 2.00–2.41 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with three VO6 octahedra, edges with five LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Li–O bond distances ranging from 2.04–2.34 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two LiO6 octahedra, corners with three VO6 octahedra, edges with five LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Li–O bond distances ranging from 1.99–2.59 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with three VO6 octahedra, edges with five LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Li–O bond distances ranging from 2.02–2.36 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two LiO6 octahedra, corners with three VO6 octahedra, edges with five LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–18°. There are a spread of Li–O bond distances ranging from 1.95–2.60 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two VO6 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 6–18°. There are a spread of Li–O bond distances ranging from 2.08–2.18 Å. There are five inequivalent V+3.60+ sites. In the first V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of V–O bond distances ranging from 1.89–2.02 Å. In the second V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–17°. There are a spread of V–O bond distances ranging from 1.94–2.13 Å. In the third V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with four LiO6 octahedra, edges with two VO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of V–O bond distances ranging from 1.84–2.13 Å. In the fourth V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO6 octahedra, corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of V–O bond distances ranging from 1.85–2.11 Å. In the fifth V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO6 octahedra, corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–17°. There are a spread of V–O bond distances ranging from 2.00–2.14 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three V+3.60+ atoms to form OLi2V3 square pyramids that share corners with three OLi4V2 octahedra, corners with six OLi2V3 square pyramids, edges with three OLi4V2 octahedra, and edges with five OLi2V3 square pyramids. The corner-sharing octahedra tilt angles range from 7–14°. In the second O2- site, O2- is bonded to two Li1+ and three V+3.60+ atoms to form OLi2V3 square pyramids that share corners with three OLi4V2 octahedra, corners with six OLi2V3 square pyramids, edges with three OLi4V2 octahedra, and edges with five OLi2V3 square pyramids. The corner-sharing octahedra tilt angles range from 3–13°. In the third O2- site, O2- is bonded to two Li1+ and three V+3.60+ atoms to form OLi2V3 square pyramids that share corners with three OLi4V2 octahedra, corners with six OLi2V3 square pyramids, edges with three OLi4V2 octahedra, and edges with five OLi2V3 square pyramids. The corner-sharing octahedra tilt angles range from 3–17°. In the fourth O2- site, O2- is bonded to four Li1+ and two V+3.60+ atoms to form OLi4V2 octahedra that share corners with three OLi4V2 octahedra, corners with three OLi2V3 square pyramids, edges with nine OLi4V2 octahedra, and edges with three OLi2V3 square pyramids. The corner-sharing octahedra tilt angles range from 6–9°. In the fifth O2- site, O2- is bonded to four Li1+ and two V+3.60+ atoms to form OLi4V2 octahedra that share corners with three OLi4V2 octahedra, corners with three OLi2V3 square pyramids, edges with nine OLi4V2 octahedra, and edges with three OLi2V3 square pyramids. The corner-sharing octahedra tilt angles range from 8–10°. In the sixth O2- site, O2- is bonded to four Li1+ and two V+3.60+ atoms to form OLi4V2 octahedra that share corners with three OLi4V2 octahedra, corners with three OLi2V3 square pyramids, edges with nine OLi4V2 octahedra, and edges with three OLi2V3 square pyramids. The corner-sharing octahedral tilt angles are 6°. In the seventh O2- site, O2- is bonded to two Li1+ and three V+3.60+ atoms to form distorted OLi2V3 square pyramids that share corners with three OLi4V2 octahedra, corners with six OLi2V3 square pyramids, edges with three OLi4V2 octahedra, and edges with five OLi2V3 square pyramids. The corner-sharing octahedra tilt angles range from 2–13°. In the eighth O2- site, O2- is bonded to two Li1+ and three V+3.60+ atoms to form OLi2V3 square pyramids that share corners with three OLi4V2 octahedra, corners with six OLi2V3 square pyramids, edges with three OLi4V2 octahedra, and edges with five OLi2V3 square pyramids. The corner-sharing octahedra tilt angles range from 2–19°. In the ninth O2- site, O2- is bonded to two Li1+ and three V+3.60+ atoms to form distorted OLi2V3 square pyramids that share corners with three OLi4V2 octahedra, corners with six OLi2V3 square pyramids, edges with three OLi4V2 octahedra, and edges with five OLi2V3 square pyramids. The corner-sharing octahedra tilt angles range from 4–12°. In the tenth O2- site, O2- is bonded to four Li1+ and two V+3.60+ atoms to form OLi4V2 octahedra that share corners with three OLi4V2 octahedra, corners with three OLi2V3 square pyramids, edges with nine OLi4V2 octahedra, and edges with three OLi2V3 square pyramids. The corner-sharing octahedra tilt angles range from 2–10°. In the eleventh O2- site, O2- is bonded to four Li1+ and two V+3.60+ atoms to form OLi4V2 octahedra that share corners with three OLi4V2 octahedra, corners with three OLi2V3 square pyramids, edges with nine OLi4V2 octahedra, and edges with three OLi2V3 square pyramids. The corner-sharing octahedra tilt angles range from 6–12°. In the twelfth O2- site, O2- is bonded to four Li1+ and two V+3.60+ atoms to form distorted OLi4V2 octahedra that share corners with three OLi4V2 octahedra, corners with three OLi2V3 square pyramids, edges with nine OLi4V2 octahedra, and edges with three OLi2V3 square pyramids. The corner-sharing octahedra tilt angles range from 2–12°.