Materials Data on Li2Fe2(WO4)3 by Materials Project
Li2Fe2(WO4)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four WO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. There are two inequivalent W+5.33+ sites. In the first W+5.33+ site, W+5.33+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four equivalent FeO6 octahedra and corners with three equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 18–49°. There are a spread of W–O bond distances ranging from 1.79–1.83 Å. In the second W+5.33+ site, W+5.33+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four equivalent FeO6 octahedra and corners with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 22–40°. There is two shorter (1.80 Å) and two longer (1.83 Å) W–O bond length. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six WO4 tetrahedra and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Fe–O bond distances ranging from 2.08–2.21 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one W+5.33+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one W+5.33+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one W+5.33+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one W+5.33+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.33+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.33+ and one Fe3+ atom.