DOI: 10.17188/1308817
title: Materials Data on Li4Cr3(FeO4)3 by Materials Project

description: Li4Cr3(FeO4)3 crystallizes in the orthorhombic F222 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent FeO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four CrO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are four shorter (1.99 Å) and two longer (2.50 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent CrO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four CrO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Li–O bond distances ranging from 1.98–2.48 Å. There are two inequivalent Cr+3.67+ sites. In the first Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four CrO6 octahedra, edges with four FeO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Cr–O bond distances ranging from 2.00–2.06 Å. In the second Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent CrO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are two shorter (1.98 Å) and four longer (2.03 Å) Cr–O bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are two shorter (1.97 Å) and four longer (2.03 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four FeO6 octahedra, edges with four CrO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are four shorter (2.00 Å) and two longer (2.05 Å) Fe–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, two equivalent Cr+3.67+, and one Fe3+ atom to form a mixture of edge and corner-sharing OLi2Cr2Fe square pyramids. In the second O2- site, O2- is bonded to two Li1+, two Cr+3.67+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLi2Cr2Fe square pyramids. In the third O2- site, O2- is bonded to two Li1+, one Cr+3.67+, and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OLi2CrFe2 square pyramids. In the fourth O2- site, O2- is bonded to two equivalent Li1+, one Cr+3.67+, and two equivalent Fe3+ atoms to form a mixture of edge and corner-sharing OLi2CrFe2 square pyramids.