Materials Data on Li2Cr3(FeO6)2 by Materials Project

Abstract

Li2Cr3(FeO6)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four CrO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.03 Å. There are two inequivalent Cr+5.33+ sites. In the first Cr+5.33+ site, Cr+5.33+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four equivalent FeO6 octahedra and corners with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–36°. There is two shorter (1.65 Å) and two longer (1.69 Å) Cr–O bond length. In the second Cr+5.33+ site, Cr+5.33+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four equivalent FeO6 octahedra and corners with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–47°. There are a spread of Cr–O bond distances ranging from 1.68–1.73 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six CrO4 tetrahedra and edges with two equivalent LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.11 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+5.33+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr+5.33+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cr+5.33+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr+5.33+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Cr+5.33+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.33+ and one Fe3+ atom.