Li3Cr3FeO8 crystallizes in the trigonal R-3m space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. Cr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. Fe(1) is bonded to six equivalent O(2) atoms to form FeO6 octahedra that share edges with six equivalent Li(1)O6 octahedra and edges with six equivalent Cr(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Cr(1) atoms to form OLi3Cr3 octahedra that share corners with six equivalent O(1)Li3Cr3 octahedra and edges with twelve equivalent O(2)Li2Cr2Fe square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Cr(1), and one Fe(1) atom to form OLi2Cr2Fe square pyramids that share corners with nine equivalent O(2)Li2Cr2Fe square pyramids, edges with four equivalent O(1)Li3Cr3 octahedra, and edges with four equivalent O(2)Li2Cr2Fe square pyramids.
Li3Cr3FeO8 crystallizes in the trigonal R-3m space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. Both Li(1)-O(1) bond lengths are 2.17 Å. All Li(1)-O(2) bond lengths are 2.16 Å. Cr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. Both Cr(1)-O(1) bond lengths are 2.02 Å. All Cr(1)-O(2) bond lengths are 2.04 Å. Fe(1) is bonded to six equivalent O(2) atoms to form FeO6 octahedra that share edges with six equivalent Li(1)O6 octahedra and edges with six equivalent Cr(1)O6 octahedra. All Fe(1)-O(2) bond lengths are 1.92 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Cr(1) atoms to form OLi3Cr3 octahedra that share corners with six equivalent O(1)Li3Cr3 octahedra and edges with twelve equivalent O(2)Li2Cr2Fe square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Cr(1), and one Fe(1) atom to form OLi2Cr2Fe square pyramids that share corners with nine equivalent O(2)Li2Cr2Fe square pyramids, edges with four equivalent O(1)Li3Cr3 octahedra, and edges with four equivalent O(2)Li2Cr2Fe square pyramids.