Materials Data on Li3V3FeO8 by Materials Project
Li3V3FeO8 crystallizes in the triclinic P-1 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 six equivalent VO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.14–2.24 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 FeO6 octahedra, edges with four LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.16–2.21 Å. In the third 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 FeO6 octahedra, edges with four LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Li–O bond distances ranging from 2.22–2.26 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 FeO6 octahedra, edges with four LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of V–O bond distances ranging from 2.03–2.11 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 FeO6 octahedra, edges with four LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of V–O bond distances ranging from 2.02–2.10 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 FeO6 octahedra, edges with four LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of V–O bond distances ranging from 1.93–2.04 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share edges with six LiO6 octahedra and edges with six VO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.06 Å. There are four inequivalent O2- sites. In the first 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 OLi2V2Fe square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two Li1+, two V+3.33+, and one Fe3+ atom to form OLi2V2Fe square pyramids that share corners with nine OLi2V2Fe square pyramids, edges with four equivalent OLi3V3 octahedra, and edges with four OLi2V2Fe square pyramids. In the third O2- site, O2- is bonded to two Li1+, two V+3.33+, and one Fe3+ atom to form OLi2V2Fe square pyramids that share corners with nine OLi2V2Fe square pyramids, edges with four equivalent OLi3V3 octahedra, and edges with four OLi2V2Fe square pyramids. In the fourth O2- site, O2- is bonded to two Li1+, two V+3.33+, and one Fe3+ atom to form OLi2V2Fe square pyramids that share corners with nine OLi2V2Fe square pyramids, edges with four equivalent OLi3V3 octahedra, and edges with four OLi2V2Fe square pyramids.