Li2CrFeO4 is alpha Po-derived structured and crystallizes in the monoclinic C2/c space group. Li(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form LiO6 octahedra that share corners with three equivalent Cr(1)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, edges with three equivalent Cr(1)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. 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 Cr(1)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Cr(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1), one Cr(1), and two equivalent Fe(1) atoms to form OLi3CrFe2 octahedra that share corners with three equivalent O(2)Li3Cr2Fe octahedra, corners with three equivalent O(1)Li3CrFe2 octahedra, edges with five equivalent O(1)Li3CrFe2 octahedra, and edges with seven equivalent O(2)Li3Cr2Fe octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O site, O(2) is bonded to three equivalent Li(1), two equivalent Cr(1), and one Fe(1) atom to form OLi3Cr2Fe octahedra that share corners with three equivalent O(2)Li3Cr2Fe octahedra, corners with three equivalent O(1)Li3CrFe2 octahedra, edges with five equivalent O(2)Li3Cr2Fe octahedra, and edges with seven equivalent O(1)Li3CrFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°.
Li2CrFeO4 is alpha Po-derived structured and crystallizes in the monoclinic C2/c space group. Li(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form LiO6 octahedra that share corners with three equivalent Cr(1)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, edges with three equivalent Cr(1)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. There are a spread of Li(1)-O(1) bond distances ranging from 2.12-2.18 Å. There are a spread of Li(1)-O(2) bond distances ranging from 2.12-2.18 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 Cr(1)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. Both Cr(1)-O(1) bond lengths are 2.02 Å. All Cr(1)-O(2) bond lengths are 2.02 Å. Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Cr(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. Both Fe(1)-O(2) bond lengths are 1.99 Å. All Fe(1)-O(1) bond lengths are 1.98 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1), one Cr(1), and two equivalent Fe(1) atoms to form OLi3CrFe2 octahedra that share corners with three equivalent O(2)Li3Cr2Fe octahedra, corners with three equivalent O(1)Li3CrFe2 octahedra, edges with five equivalent O(1)Li3CrFe2 octahedra, and edges with seven equivalent O(2)Li3Cr2Fe octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O site, O(2) is bonded to three equivalent Li(1), two equivalent Cr(1), and one Fe(1) atom to form OLi3Cr2Fe octahedra that share corners with three equivalent O(2)Li3Cr2Fe octahedra, corners with three equivalent O(1)Li3CrFe2 octahedra, edges with five equivalent O(2)Li3Cr2Fe octahedra, and edges with seven equivalent O(1)Li3CrFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°.