Materials Data on Li2CrFe3O8 by Materials Project

Abstract

Li2CrFe3O8 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 CrO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There is one shorter (1.99 Å) and three longer (2.00 Å) Li–O bond length. Cr5+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent FeO6 octahedra. All Cr–O bond lengths are 2.02 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four equivalent FeO6 octahedra. There are four shorter (2.00 Å) and two longer (2.02 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent Fe3+ atoms to form distorted OLiFe3 trigonal pyramids that share corners with twelve OLiFe3 trigonal pyramids and edges with three equivalent OLiCrFe2 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, one Cr5+, and two equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing OLiCrFe2 trigonal pyramids.