DOI: 10.17188/1691111
title: Materials Data on Li2Fe3WO8 by Materials Project

description: Li2WFe3O8 is Hausmannite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent WO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–67°. There are a spread of Li–O bond distances ranging from 1.97–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent WO6 octahedra, corners with three FeO6 octahedra, and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–69°. There are a spread of Li–O bond distances ranging from 1.83–2.02 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six FeO6 octahedra, corners with six LiO4 tetrahedra, and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of W–O bond distances ranging from 1.90–2.03 Å. There are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with four FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Fe–O bond distances ranging from 1.99–2.23 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with four FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Fe–O bond distances ranging from 1.90–2.15 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with four FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Fe–O bond distances ranging from 1.90–2.11 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one W6+, and two Fe+2.67+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one W6+, and two Fe+2.67+ atoms. In the third O2- site, O2- is bonded to one Li1+, one W6+, and two Fe+2.67+ atoms to form a mixture of distorted corner and edge-sharing OLiFe2W trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three Fe+2.67+ atoms to form distorted OLiFe3 trigonal pyramids that share corners with three equivalent OLiFe3 tetrahedra, corners with three OLiFe2W trigonal pyramids, and edges with three OLiFe2W trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+ and three Fe+2.67+ atoms to form corner-sharing OLiFe3 tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one W6+, and two Fe+2.67+ atoms. In the seventh O2- site, O2- is bonded to one Li1+, one W6+, and two Fe+2.67+ atoms to form distorted OLiFe2W trigonal pyramids that share corners with two equivalent OLiFe3 tetrahedra, corners with three OLiFe2W trigonal pyramids, and edges with three OLiFe2W trigonal pyramids. In the eighth O2- site, O2- is bonded to one Li1+, one W6+, and two Fe+2.67+ atoms to form distorted OLiFe2W trigonal pyramids that share corners with two equivalent OLiFe3 tetrahedra, corners with three OLiFe2W trigonal pyramids, and edges with three OLiFe2W trigonal pyramids.