Materials Data on Li2Fe(WO4)2 by Materials Project

Abstract

Li2Fe(WO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.37 Å. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent FeO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 41–56°. There are a spread of W–O bond distances ranging from 1.82–2.22 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with eight equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 41–56°. There are a spread of Fe–O bond distances ranging from 2.10–2.28 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+, one W6+, and one Fe2+ atom to form a mixture of distorted corner and edge-sharing OLi2FeW trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+, two equivalent W6+, and one Fe2+ atom to form a mixture of distorted corner and edge-sharing OLiFeW2 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one W6+, and one Fe2+ atom.