Materials Data on Li4Fe(WO4)3 by Materials Project

Abstract

Li4Fe(WO4)3 is Sylvanite-derived structured and crystallizes in the monoclinic P2 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 corners with six WO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Li–O bond distances ranging from 2.13–2.24 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.56 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.59 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.45 Å. There are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent LiO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of W–O bond distances ranging from 1.87–2.11 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent FeO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of W–O bond distances ranging from 1.84–2.12 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of W–O bond distances ranging from 1.86–2.22 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent WO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Fe–O bond distances ranging from 2.11–2.21 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one W6+, and one Fe2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two W6+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one W6+, and one Fe2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two W6+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one W6+, and one Fe2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two W6+ atoms.