DOI: 10.17188/1294118
title: Materials Data on Li4MnV3O8 by Materials Project

description: Li4V3MnO8 is beta Polonium-derived structured and 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 corners with six equivalent VO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Li–O bond distances ranging from 2.14–2.29 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent VO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Li–O bond distances ranging from 2.14–2.29 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with six LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Li–O bond distances ranging from 2.10–2.23 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent VO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.14–2.29 Å. There are three inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. All V–O bond lengths are 2.06 Å. In the second V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of V–O bond distances ranging from 2.03–2.08 Å. In the third V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of V–O bond distances ranging from 2.03–2.08 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Mn–O bond distances ranging from 1.99–2.23 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two V+3.33+, and one Mn2+ atom to form a mixture of edge and corner-sharing OLi3MnV2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to three Li1+, two V+3.33+, and one Mn2+ atom to form a mixture of edge and corner-sharing OLi3MnV2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to three Li1+, two V+3.33+, and one Mn2+ atom to form a mixture of edge and corner-sharing OLi3MnV2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O2- site, O2- is bonded to three Li1+ and three V+3.33+ atoms to form OLi3V3 octahedra that share corners with six equivalent OLi3V3 octahedra and edges with twelve OLi3MnV2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth O2- site, O2- is bonded to three Li1+ and three V+3.33+ atoms to form OLi3V3 octahedra that share corners with six equivalent OLi3V3 octahedra and edges with twelve OLi3MnV2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the sixth O2- site, O2- is bonded to three Li1+, two V+3.33+, and one Mn2+ atom to form a mixture of edge and corner-sharing OLi3MnV2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the seventh O2- site, O2- is bonded to three Li1+, two V+3.33+, and one Mn2+ atom to form a mixture of edge and corner-sharing OLi3MnV2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eighth O2- site, O2- is bonded to three Li1+, two V+3.33+, and one Mn2+ atom to form a mixture of edge and corner-sharing OLi3MnV2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.