Materials Data on Li2Cr3WO8 by Materials Project

Li2WCr3O8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent WO6 octahedra and corners with nine equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. All Li–O bond lengths are 2.01 Å. W6+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent CrO6 octahedra. All W–O bond lengths are 2.02 Å. Cr+2.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent WO6 octahedra, and edges with four equivalent CrO6 octahedra. There are two shorter (2.01 Å) and four longer (2.06 Å) Cr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent Cr+2.67+ atoms to form distorted OLiCr3 tetrahedra that share corners with three equivalent OLiCr3 tetrahedra, corners with nine equivalent OLiCr2W trigonal pyramids, and edges with three equivalent OLiCr2W trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, one W6+, and two equivalent Cr+2.67+ atoms to form distorted OLiCr2W trigonal pyramids that share corners with three equivalent OLiCr3 tetrahedra, corners with nine equivalent OLiCr2W trigonal pyramids, an edgeedge with one OLiCr3 tetrahedra, and edges with two equivalent OLiCr2W trigonal pyramids.