Li4Cr3FeO8 is alpha Po-derived structured and crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent Cr(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(3)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. In the second Li site, Li(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form LiO6 octahedra that share corners with three equivalent Cr(1)O6 octahedra, corners with three equivalent Cr(3)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with two equivalent Cr(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second Cr site, Cr(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the third Cr site, Cr(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with two equivalent Cr(3)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Cr(1), one Cr(3), and one Fe(1) atom to form OLi3Cr2Fe octahedra that share corners with three equivalent O(1)Li3Cr2Fe octahedra, corners with three equivalent O(2)Li3Cr3 octahedra,  an edgeedge with one O(1)Li3Cr2Fe octahedra, edges with three equivalent O(2)Li3Cr3 octahedra, edges with four equivalent O(3)Li3Cr2Fe octahedra, and edges with four equivalent O(4)Li3Cr2Fe octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one Cr(1), one Cr(2), and one Cr(3) atom to form OLi3Cr3 octahedra that share corners with three equivalent O(1)Li3Cr2Fe octahedra, corners with three equivalent O(2)Li3Cr3 octahedra,  an edgeedge with one O(2)Li3Cr3 octahedra, edges with three equivalent O(1)Li3Cr2Fe octahedra, edges with four equivalent O(3)Li3Cr2Fe octahedra, and edges with four equivalent O(4)Li3Cr2Fe octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), one Cr(2), one Cr(3), and one Fe(1) atom to form OLi3Cr2Fe octahedra that share corners with three equivalent O(3)Li3Cr2Fe octahedra, corners with three equivalent O(4)Li3Cr2Fe octahedra,  an edgeedge with one O(3)Li3Cr2Fe octahedra, edges with three equivalent O(4)Li3Cr2Fe octahedra, edges with four equivalent O(1)Li3Cr2Fe octahedra, and edges with four equivalent O(2)Li3Cr3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth O site, O(4) is bonded to one Li(2), two equivalent Li(1), one Cr(1), one Cr(2), and one Fe(1) atom to form OLi3Cr2Fe octahedra that share corners with three equivalent O(3)Li3Cr2Fe octahedra, corners with three equivalent O(4)Li3Cr2Fe octahedra,  an edgeedge with one O(4)Li3Cr2Fe octahedra, edges with three equivalent O(3)Li3Cr2Fe octahedra, edges with four equivalent O(1)Li3Cr2Fe octahedra, and edges with four equivalent O(2)Li3Cr3 octahedra. The corner-sharing octahedra are not tilted.
Li4Cr3FeO8 is alpha Po-derived structured and crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent Cr(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(3)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. The Li(1)-O(1) bond length is 2.16 Å. The Li(1)-O(2) bond length is 2.17 Å. There is one shorter (2.15 Å) and one longer (2.18 Å) Li(1)-O(3) bond length. Both Li(1)-O(4) bond lengths are 2.16 Å. In the second Li site, Li(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form LiO6 octahedra that share corners with three equivalent Cr(1)O6 octahedra, corners with three equivalent Cr(3)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. The Li(2)-O(3) bond length is 2.17 Å. The Li(2)-O(4) bond length is 2.17 Å. There is one shorter (2.16 Å) and one longer (2.17 Å) Li(2)-O(1) bond length. There is one shorter (2.16 Å) and one longer (2.17 Å) Li(2)-O(2) bond length. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with two equivalent Cr(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. Both Cr(1)-O(1) bond lengths are 2.04 Å. Both Cr(1)-O(2) bond lengths are 2.03 Å. Both Cr(1)-O(4) bond lengths are 2.04 Å. In the second Cr site, Cr(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. Both Cr(2)-O(2) bond lengths are 2.03 Å. Both Cr(2)-O(3) bond lengths are 2.03 Å. Both Cr(2)-O(4) bond lengths are 2.03 Å. In the third Cr site, Cr(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. Both Cr(3)-O(1) bond lengths are 2.03 Å. Both Cr(3)-O(2) bond lengths are 2.03 Å. Both Cr(3)-O(3) bond lengths are 2.03 Å. Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with two equivalent Cr(3)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. Both Fe(1)-O(1) bond lengths are 2.05 Å. Both Fe(1)-O(3) bond lengths are 2.04 Å. Both Fe(1)-O(4) bond lengths are 2.05 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Cr(1), one Cr(3), and one Fe(1) atom to form OLi3Cr2Fe octahedra that share corners with three equivalent O(1)Li3Cr2Fe octahedra, corners with three equivalent O(2)Li3Cr3 octahedra,  an edgeedge with one O(1)Li3Cr2Fe octahedra, edges with three equivalent O(2)Li3Cr3 octahedra, edges with four equivalent O(3)Li3Cr2Fe octahedra, and edges with four equivalent O(4)Li3Cr2Fe octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one Cr(1), one Cr(2), and one Cr(3) atom to form OLi3Cr3 octahedra that share corners with three equivalent O(1)Li3Cr2Fe octahedra, corners with three equivalent O(2)Li3Cr3 octahedra,  an edgeedge with one O(2)Li3Cr3 octahedra, edges with three equivalent O(1)Li3Cr2Fe octahedra, edges with four equivalent O(3)Li3Cr2Fe octahedra, and edges with four equivalent O(4)Li3Cr2Fe octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), one Cr(2), one Cr(3), and one Fe(1) atom to form OLi3Cr2Fe octahedra that share corners with three equivalent O(3)Li3Cr2Fe octahedra, corners with three equivalent O(4)Li3Cr2Fe octahedra,  an edgeedge with one O(3)Li3Cr2Fe octahedra, edges with three equivalent O(4)Li3Cr2Fe octahedra, edges with four equivalent O(1)Li3Cr2Fe octahedra, and edges with four equivalent O(2)Li3Cr3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth O site, O(4) is bonded to one Li(2), two equivalent Li(1), one Cr(1), one Cr(2), and one Fe(1) atom to form OLi3Cr2Fe octahedra that share corners with three equivalent O(3)Li3Cr2Fe octahedra, corners with three equivalent O(4)Li3Cr2Fe octahedra,  an edgeedge with one O(4)Li3Cr2Fe octahedra, edges with three equivalent O(3)Li3Cr2Fe octahedra, edges with four equivalent O(1)Li3Cr2Fe octahedra, and edges with four equivalent O(2)Li3Cr3 octahedra. The corner-sharing octahedra are not tilted.