Materials Data on Li3Fe3WO8 by Materials Project

Li3WFe3O8 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 FeO6 octahedra, edges with two equivalent WO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Li–O bond distances ranging from 2.17–2.40 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent WO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Li–O bond distances ranging from 2.15–2.24 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent WO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of Li–O bond distances ranging from 2.15–2.24 Å. W4+ is bonded to six O2- atoms to form WO6 octahedra that share edges with six LiO6 octahedra and edges with six FeO6 octahedra. There are a spread of W–O bond distances ranging from 1.95–1.97 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent WO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Fe–O bond distances ranging from 1.99–2.14 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent WO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Fe–O bond distances ranging from 2.06–2.26 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent WO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of Fe–O bond distances ranging from 2.12–2.25 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Fe3+ atoms to form OLi3Fe3 octahedra that share corners with six equivalent OLi3Fe3 octahedra and edges with twelve OLi2Fe2W square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two Li1+, one W4+, and two Fe3+ atoms to form OLi2Fe2W square pyramids that share corners with nine OLi2Fe2W square pyramids, edges with four equivalent OLi3Fe3 octahedra, and edges with four OLi2Fe2W square pyramids. In the third O2- site, O2- is bonded to two Li1+, one W4+, and two Fe3+ atoms to form OLi2Fe2W square pyramids that share corners with nine OLi2Fe2W square pyramids, edges with four equivalent OLi3Fe3 octahedra, and edges with four OLi2Fe2W square pyramids. In the fourth O2- site, O2- is bonded to two Li1+, one W4+, and two Fe3+ atoms to form OLi2Fe2W square pyramids that share corners with nine OLi2Fe2W square pyramids, edges with four equivalent OLi3Fe3 octahedra, and edges with four OLi2Fe2W square pyramids.