Materials Data on Li6Fe5WO12 by Materials Project

Li6WFe5O12 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm 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 distorted LiO6 octahedra that share a cornercorner with one WO6 octahedra, corners with eight FeO6 octahedra, an edgeedge with one WO6 octahedra, edges with two equivalent FeO6 octahedra, edges with six LiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–54°. There are a spread of Li–O bond distances ranging from 2.04–2.50 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one WO6 octahedra, corners with eight FeO6 octahedra, an edgeedge with one WO6 octahedra, edges with two equivalent FeO6 octahedra, edges with six LiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–54°. There are a spread of Li–O bond distances ranging from 2.04–2.50 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one WO6 octahedra, corners with eight FeO6 octahedra, an edgeedge with one WO6 octahedra, edges with two equivalent FeO6 octahedra, edges with six equivalent LiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. There are a spread of Li–O bond distances ranging from 2.07–2.36 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one WO6 octahedra, corners with eight FeO6 octahedra, an edgeedge with one WO6 octahedra, edges with two equivalent FeO6 octahedra, edges with six equivalent LiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–52°. There are a spread of Li–O bond distances ranging from 2.07–2.36 Å. W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of W–O bond distances ranging from 1.97–2.05 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 LiO6 octahedra, edges with three equivalent WO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Fe–O bond distances ranging from 2.12–2.18 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with twelve LiO6 octahedra, edges with six equivalent FeO6 octahedra, and faces with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are two shorter (2.05 Å) and four longer (2.08 Å) Fe–O bond lengths. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with twelve LiO6 octahedra, edges with six FeO6 octahedra, and faces with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of Fe–O bond distances ranging from 2.05–2.09 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Fe3+ atoms. In the second O2- site, O2- is bonded to three Li1+, one W3+, and two equivalent Fe3+ atoms to form a mixture of corner and edge-sharing OLi3Fe2W octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the third O2- site, O2- is bonded to three Li1+, one W3+, and two equivalent Fe3+ atoms to form a mixture of corner and edge-sharing OLi3Fe2W octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Fe3+ atoms. In the seventh O2- site, O2- is bonded to three Li1+, one W3+, and two equivalent Fe3+ atoms to form a mixture of corner and edge-sharing OLi3Fe2W octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the eighth O2- site, O2- is bonded to three Li1+, one W3+, and two equivalent Fe3+ atoms to form a mixture of corner and edge-sharing OLi3Fe2W octahedra. The corner-sharing octahedra tilt angles range from 1–5°.