Li4Cr3(FeO4)3 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-11°. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Cr(2)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Cr(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, and edges with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-11°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(3), one O(4), one O(6), and two equivalent O(2) atoms to form CrO6 octahedra that share corners with four equivalent Li(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. In the second Cr site, Cr(2) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms to form CrO6 octahedra that share corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 9°. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), one O(4), one O(6), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with four equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-11°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Cr(1), one Fe(1), and one Fe(2) atom to form OLi2CrFe2 square pyramids that share  a cornercorner with one O(1)Li2CrFe2 square pyramid, corners with two equivalent O(6)Li2Cr2Fe square pyramids, corners with two equivalent O(4)Li2CrFe2 square pyramids, corners with four equivalent O(5)Li2CrFe2 square pyramids,  an edgeedge with one O(6)Li2Cr2Fe square pyramid, edges with two equivalent O(3)Li2Cr2Fe square pyramids, edges with two equivalent O(4)Li2CrFe2 square pyramids, and edges with three equivalent O(2)Li2Cr2Fe square pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), two equivalent Cr(1), and one Fe(1) atom to form OLi2Cr2Fe square pyramids that share  a cornercorner with one O(2)Li2Cr2Fe square pyramid, corners with two equivalent O(6)Li2Cr2Fe square pyramids, corners with two equivalent O(4)Li2CrFe2 square pyramids, corners with four equivalent O(3)Li2Cr2Fe square pyramids,  an edgeedge with one O(2)Li2Cr2Fe square pyramid,  an edgeedge with one O(6)Li2Cr2Fe square pyramid,  an edgeedge with one O(5)Li2CrFe2 square pyramid, edges with two equivalent O(4)Li2CrFe2 square pyramids, and edges with three equivalent O(1)Li2CrFe2 square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Cr(1), one Cr(2), and one Fe(2) atom to form OLi2Cr2Fe square pyramids that share  a cornercorner with one O(3)Li2Cr2Fe square pyramid, corners with two equivalent O(6)Li2Cr2Fe square pyramids, corners with two equivalent O(4)Li2CrFe2 square pyramids, corners with four equivalent O(2)Li2Cr2Fe square pyramids,  an edgeedge with one O(4)Li2CrFe2 square pyramid, edges with two equivalent O(6)Li2Cr2Fe square pyramids, edges with two equivalent O(1)Li2CrFe2 square pyramids, and edges with three equivalent O(5)Li2CrFe2 square pyramids. In the fourth O site, O(4) is bonded to two equivalent Li(1), one Cr(1), one Fe(1), and one Fe(2) atom to form OLi2CrFe2 square pyramids that share  a cornercorner with one O(4)Li2CrFe2 square pyramid, corners with two equivalent O(2)Li2Cr2Fe square pyramids, corners with two equivalent O(3)Li2Cr2Fe square pyramids, corners with two equivalent O(1)Li2CrFe2 square pyramids, corners with two equivalent O(5)Li2CrFe2 square pyramids,  an edgeedge with one O(3)Li2Cr2Fe square pyramid,  an edgeedge with one O(6)Li2Cr2Fe square pyramid,  an edgeedge with one O(4)Li2CrFe2 square pyramid,  an edgeedge with one O(5)Li2CrFe2 square pyramid, edges with two equivalent O(2)Li2Cr2Fe square pyramids, and edges with two equivalent O(1)Li2CrFe2 square pyramids. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Cr(2), and two equivalent Fe(2) atoms to form OLi2CrFe2 square pyramids that share  a cornercorner with one O(5)Li2CrFe2 square pyramid, corners with two equivalent O(6)Li2Cr2Fe square pyramids, corners with two equivalent O(4)Li2CrFe2 square pyramids, corners with four equivalent O(1)Li2CrFe2 square pyramids,  an edgeedge with one O(2)Li2Cr2Fe square pyramid,  an edgeedge with one O(4)Li2CrFe2 square pyramid,  an edgeedge with one O(5)Li2CrFe2 square pyramid, edges with two equivalent O(6)Li2Cr2Fe square pyramids, and edges with three equivalent O(3)Li2Cr2Fe square pyramids. In the sixth O site, O(6) is bonded to two equivalent Li(2), one Cr(1), one Cr(2), and one Fe(2) atom to form OLi2Cr2Fe square pyramids that share  a cornercorner with one O(6)Li2Cr2Fe square pyramid, corners with two equivalent O(2)Li2Cr2Fe square pyramids, corners with two equivalent O(3)Li2Cr2Fe square pyramids, corners with two equivalent O(1)Li2CrFe2 square pyramids, corners with two equivalent O(5)Li2CrFe2 square pyramids,  an edgeedge with one O(2)Li2Cr2Fe square pyramid,  an edgeedge with one O(6)Li2Cr2Fe square pyramid,  an edgeedge with one O(1)Li2CrFe2 square pyramid,  an edgeedge with one O(4)Li2CrFe2 square pyramid, edges with two equivalent O(3)Li2Cr2Fe square pyramids, and edges with two equivalent O(5)Li2CrFe2 square pyramids.
Li4Cr3(FeO4)3 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-11°. The Li(1)-O(1) bond length is 2.22 Å. The Li(1)-O(2) bond length is 2.15 Å. The Li(1)-O(3) bond length is 2.22 Å. The Li(1)-O(5) bond length is 2.16 Å. There is one shorter (2.12 Å) and one longer (2.20 Å) Li(1)-O(4) bond length. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Cr(2)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Cr(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, and edges with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-11°. The Li(2)-O(1) bond length is 2.23 Å. The Li(2)-O(2) bond length is 2.13 Å. The Li(2)-O(3) bond length is 2.24 Å. The Li(2)-O(5) bond length is 2.22 Å. There is one shorter (2.17 Å) and one longer (2.21 Å) Li(2)-O(6) bond length. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(3), one O(4), one O(6), and two equivalent O(2) atoms to form CrO6 octahedra that share corners with four equivalent Li(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. The Cr(1)-O(1) bond length is 2.04 Å. The Cr(1)-O(3) bond length is 2.04 Å. The Cr(1)-O(4) bond length is 1.97 Å. The Cr(1)-O(6) bond length is 2.04 Å. There is one shorter (1.97 Å) and one longer (2.04 Å) Cr(1)-O(2) bond length. In the second Cr site, Cr(2) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms to form CrO6 octahedra that share corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. Both Cr(2)-O(3) bond lengths are 1.90 Å. Both Cr(2)-O(5) bond lengths are 1.99 Å. Both Cr(2)-O(6) bond lengths are 2.01 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 9°. Both Fe(1)-O(1) bond lengths are 1.91 Å. Both Fe(1)-O(2) bond lengths are 2.06 Å. Both Fe(1)-O(4) bond lengths are 2.05 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), one O(4), one O(6), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with four equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-11°. The Fe(2)-O(1) bond length is 2.04 Å. The Fe(2)-O(3) bond length is 2.05 Å. The Fe(2)-O(4) bond length is 2.05 Å. The Fe(2)-O(6) bond length is 2.01 Å. There is one shorter (2.01 Å) and one longer (2.06 Å) Fe(2)-O(5) bond length. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Cr(1), one Fe(1), and one Fe(2) atom to form OLi2CrFe2 square pyramids that share  a cornercorner with one O(1)Li2CrFe2 square pyramid, corners with two equivalent O(6)Li2Cr2Fe square pyramids, corners with two equivalent O(4)Li2CrFe2 square pyramids, corners with four equivalent O(5)Li2CrFe2 square pyramids,  an edgeedge with one O(6)Li2Cr2Fe square pyramid, edges with two equivalent O(3)Li2Cr2Fe square pyramids, edges with two equivalent O(4)Li2CrFe2 square pyramids, and edges with three equivalent O(2)Li2Cr2Fe square pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), two equivalent Cr(1), and one Fe(1) atom to form OLi2Cr2Fe square pyramids that share  a cornercorner with one O(2)Li2Cr2Fe square pyramid, corners with two equivalent O(6)Li2Cr2Fe square pyramids, corners with two equivalent O(4)Li2CrFe2 square pyramids, corners with four equivalent O(3)Li2Cr2Fe square pyramids,  an edgeedge with one O(2)Li2Cr2Fe square pyramid,  an edgeedge with one O(6)Li2Cr2Fe square pyramid,  an edgeedge with one O(5)Li2CrFe2 square pyramid, edges with two equivalent O(4)Li2CrFe2 square pyramids, and edges with three equivalent O(1)Li2CrFe2 square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Cr(1), one Cr(2), and one Fe(2) atom to form OLi2Cr2Fe square pyramids that share  a cornercorner with one O(3)Li2Cr2Fe square pyramid, corners with two equivalent O(6)Li2Cr2Fe square pyramids, corners with two equivalent O(4)Li2CrFe2 square pyramids, corners with four equivalent O(2)Li2Cr2Fe square pyramids,  an edgeedge with one O(4)Li2CrFe2 square pyramid, edges with two equivalent O(6)Li2Cr2Fe square pyramids, edges with two equivalent O(1)Li2CrFe2 square pyramids, and edges with three equivalent O(5)Li2CrFe2 square pyramids. In the fourth O site, O(4) is bonded to two equivalent Li(1), one Cr(1), one Fe(1), and one Fe(2) atom to form OLi2CrFe2 square pyramids that share  a cornercorner with one O(4)Li2CrFe2 square pyramid, corners with two equivalent O(2)Li2Cr2Fe square pyramids, corners with two equivalent O(3)Li2Cr2Fe square pyramids, corners with two equivalent O(1)Li2CrFe2 square pyramids, corners with two equivalent O(5)Li2CrFe2 square pyramids,  an edgeedge with one O(3)Li2Cr2Fe square pyramid,  an edgeedge with one O(6)Li2Cr2Fe square pyramid,  an edgeedge with one O(4)Li2CrFe2 square pyramid,  an edgeedge with one O(5)Li2CrFe2 square pyramid, edges with two equivalent O(2)Li2Cr2Fe square pyramids, and edges with two equivalent O(1)Li2CrFe2 square pyramids. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Cr(2), and two equivalent Fe(2) atoms to form OLi2CrFe2 square pyramids that share  a cornercorner with one O(5)Li2CrFe2 square pyramid, corners with two equivalent O(6)Li2Cr2Fe square pyramids, corners with two equivalent O(4)Li2CrFe2 square pyramids, corners with four equivalent O(1)Li2CrFe2 square pyramids,  an edgeedge with one O(2)Li2Cr2Fe square pyramid,  an edgeedge with one O(4)Li2CrFe2 square pyramid,  an edgeedge with one O(5)Li2CrFe2 square pyramid, edges with two equivalent O(6)Li2Cr2Fe square pyramids, and edges with three equivalent O(3)Li2Cr2Fe square pyramids. In the sixth O site, O(6) is bonded to two equivalent Li(2), one Cr(1), one Cr(2), and one Fe(2) atom to form OLi2Cr2Fe square pyramids that share  a cornercorner with one O(6)Li2Cr2Fe square pyramid, corners with two equivalent O(2)Li2Cr2Fe square pyramids, corners with two equivalent O(3)Li2Cr2Fe square pyramids, corners with two equivalent O(1)Li2CrFe2 square pyramids, corners with two equivalent O(5)Li2CrFe2 square pyramids,  an edgeedge with one O(2)Li2Cr2Fe square pyramid,  an edgeedge with one O(6)Li2Cr2Fe square pyramid,  an edgeedge with one O(1)Li2CrFe2 square pyramid,  an edgeedge with one O(4)Li2CrFe2 square pyramid, edges with two equivalent O(3)Li2Cr2Fe square pyramids, and edges with two equivalent O(5)Li2CrFe2 square pyramids.