DOI: 10.17188/1672579
title: Materials Data on Li3V8O11 by Materials Project

description: Li3V8O11 is Caswellsilverite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO6 octahedra, corners with three VO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with eleven VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Li–O bond distances ranging from 2.11–2.33 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO6 octahedra, corners with three VO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with eleven VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Li–O bond distances ranging from 2.12–2.33 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 four LiO6 octahedra, and edges with twelve VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Li–O bond distances ranging from 2.12–2.28 Å. There are eight inequivalent V+2.38+ sites. In the first V+2.38+ site, V+2.38+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five VO6 octahedra, edges with four LiO6 octahedra, and edges with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are one shorter (2.11 Å) and five longer (2.18 Å) V–O bond lengths. In the second V+2.38+ site, V+2.38+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five VO6 octahedra, edges with five LiO6 octahedra, and edges with seven VO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of V–O bond distances ranging from 2.10–2.18 Å. In the third V+2.38+ site, V+2.38+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five VO6 octahedra, edges with five LiO6 octahedra, and edges with seven VO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of V–O bond distances ranging from 2.09–2.18 Å. In the fourth V+2.38+ site, V+2.38+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five VO6 octahedra, edges with four LiO6 octahedra, and edges with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are one shorter (2.11 Å) and five longer (2.18 Å) V–O bond lengths. In the fifth V+2.38+ site, V+2.38+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra, edges with four LiO6 octahedra, and edges with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of V–O bond distances ranging from 2.15–2.17 Å. In the sixth V+2.38+ site, V+2.38+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO6 octahedra, corners with four VO6 octahedra, edges with four LiO6 octahedra, and edges with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of V–O bond distances ranging from 2.06–2.17 Å. In the seventh V+2.38+ site, V+2.38+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO6 octahedra, corners with four VO6 octahedra, edges with four LiO6 octahedra, and edges with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of V–O bond distances ranging from 2.05–2.17 Å. In the eighth V+2.38+ site, V+2.38+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra, edges with four LiO6 octahedra, and edges with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of V–O bond distances ranging from 2.14–2.18 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and four V+2.38+ atoms to form OLi2V4 octahedra that share corners with six OLi2V4 octahedra and edges with twelve OLiV5 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the second O2- site, O2- is bonded to two Li1+ and four V+2.38+ atoms to form OLi2V4 octahedra that share corners with six OLiV5 octahedra and edges with twelve OLi2V4 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the third O2- site, O2- is bonded to one Li1+ and five V+2.38+ atoms to form a mixture of edge and corner-sharing OLiV5 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the fourth O2- site, O2- is bonded to one Li1+ and five V+2.38+ atoms to form OLiV5 octahedra that share corners with six OLiV5 octahedra and edges with twelve OLi2V4 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the fifth O2- site, O2- is bonded to two equivalent Li1+ and four V+2.38+ atoms to form a mixture of edge and corner-sharing OLi2V4 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the sixth O2- site, O2- is bonded to two Li1+ and four V+2.38+ atoms to form a mixture of edge and corner-sharing OLi2V4 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the seventh O2- site, O2- is bonded to one Li1+ and five V+2.38+ atoms to form a mixture of edge and corner-sharing OLiV5 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the eighth O2- site, O2- is bonded to two equivalent Li1+ and four V+2.38+ atoms to form OLi2V4 octahedra that share corners with six OLi2V4 octahedra and edges with twelve OLiV5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the ninth O2- site, O2- is bonded to two Li1+ and four V+2.38+ atoms to form OLi2V4 octahedra that share corners with six OLi2V4 octahedra and edges with twelve OLiV5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the tenth O2- site, O2- is bonded to two Li1+ and four V+2.38+ atoms to form OLi2V4 octahedra that share corners with six OLi2V4 octahedra and edges with twelve OLiV5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the eleventh O2- site, O2- is bonded to one Li1+ and five V+2.38+ atoms to form OLiV5 octahedra that share corners with six OLiV5 octahedra and edges with twelve OLi2V4 octahedra. The corner-sharing octahedra tilt angles range from 1–7°.