Li4Cr3(CoO4)3 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), one O(5), one O(6), and two equivalent O(2) atoms to form LiO6 octahedra that share  a cornercorner with one Cr(1)O6 octahedra, corners with five equivalent Cr(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, and edges with three equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-15°. In the second Li site, Li(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Cr(2)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. In the third Li site, Li(3) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with four equivalent Co(1)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, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-12°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) 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 two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-12°. In the second Cr site, Cr(2) is bonded to one O(1), one O(2), one O(4), one O(6), and two equivalent O(5) atoms to form CrO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with five equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, and edges with three equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-15°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with four equivalent Li(3)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, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-12°. In the second Co site, Co(2) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(6) atoms to form CoO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cr(2), one Co(1), and one Co(2) atom. In the second O site, O(2) is bonded to two equivalent Li(1), one Cr(1), one Cr(2), and one Co(2) atom to form OLi2Cr2Co square pyramids that share  a cornercorner with one O(4)Li3Cr2Co octahedra,  a cornercorner with one O(2)Li2Cr2Co square pyramid,  a cornercorner with one O(3)Li2CrCo2 square pyramid,  a cornercorner with one O(6)Li2CrCo2 square pyramid, corners with three equivalent O(5)Li2Cr2Co square pyramids, edges with two equivalent O(4)Li3Cr2Co octahedra,  an edgeedge with one O(2)Li2Cr2Co square pyramid,  an edgeedge with one O(5)Li2Cr2Co square pyramid,  an edgeedge with one O(3)Li2CrCo2 square pyramid, and edges with two equivalent O(6)Li2CrCo2 square pyramids. The corner-sharing octahedral tilt angles are 8°. In the third O site, O(3) is bonded to one Li(2), one Li(3), one Cr(1), one Co(1), and one Co(2) atom to form OLi2CrCo2 square pyramids that share  a cornercorner with one O(2)Li2Cr2Co square pyramid,  a cornercorner with one O(5)Li2Cr2Co square pyramid, corners with two equivalent O(6)Li2CrCo2 square pyramids, corners with four equivalent O(3)Li2CrCo2 square pyramids, edges with four equivalent O(4)Li3Cr2Co octahedra,  an edgeedge with one O(2)Li2Cr2Co square pyramid,  an edgeedge with one O(5)Li2Cr2Co square pyramid, and  an edgeedge with one O(6)Li2CrCo2 square pyramid. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one Cr(1), one Cr(2), and one Co(1) atom to form OLi3Cr2Co octahedra that share corners with four equivalent O(4)Li3Cr2Co octahedra,  a cornercorner with one O(2)Li2Cr2Co square pyramid,  a cornercorner with one O(5)Li2Cr2Co square pyramid, edges with two equivalent O(2)Li2Cr2Co square pyramids, edges with two equivalent O(5)Li2Cr2Co square pyramids, edges with two equivalent O(6)Li2CrCo2 square pyramids, and edges with four equivalent O(3)Li2CrCo2 square pyramids. The corner-sharing octahedra are not tilted. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), two equivalent Cr(2), and one Co(2) atom to form OLi2Cr2Co square pyramids that share  a cornercorner with one O(4)Li3Cr2Co octahedra,  a cornercorner with one O(5)Li2Cr2Co square pyramid,  a cornercorner with one O(3)Li2CrCo2 square pyramid,  a cornercorner with one O(6)Li2CrCo2 square pyramid, corners with three equivalent O(2)Li2Cr2Co square pyramids, edges with two equivalent O(4)Li3Cr2Co octahedra,  an edgeedge with one O(2)Li2Cr2Co square pyramid,  an edgeedge with one O(5)Li2Cr2Co square pyramid,  an edgeedge with one O(3)Li2CrCo2 square pyramid, and edges with two equivalent O(6)Li2CrCo2 square pyramids. The corner-sharing octahedral tilt angles are 5°. In the sixth O site, O(6) is bonded to one Li(1), one Li(3), one Cr(2), and two equivalent Co(2) atoms to form OLi2CrCo2 square pyramids that share  a cornercorner with one O(2)Li2Cr2Co square pyramid,  a cornercorner with one O(5)Li2Cr2Co square pyramid,  a cornercorner with one O(6)Li2CrCo2 square pyramid, corners with two equivalent O(3)Li2CrCo2 square pyramids, edges with two equivalent O(4)Li3Cr2Co octahedra,  an edgeedge with one O(3)Li2CrCo2 square pyramid,  an edgeedge with one O(6)Li2CrCo2 square pyramid, edges with two equivalent O(2)Li2Cr2Co square pyramids, and edges with two equivalent O(5)Li2Cr2Co square pyramids.
Li4Cr3(CoO4)3 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), one O(5), one O(6), and two equivalent O(2) atoms to form LiO6 octahedra that share  a cornercorner with one Cr(1)O6 octahedra, corners with five equivalent Cr(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, and edges with three equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-15°. The Li(1)-O(1) bond length is 2.07 Å. The Li(1)-O(4) bond length is 2.21 Å. The Li(1)-O(5) bond length is 2.17 Å. The Li(1)-O(6) bond length is 2.23 Å. There is one shorter (2.10 Å) and one longer (2.17 Å) Li(1)-O(2) bond length. In the second Li site, Li(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Cr(2)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. Both Li(2)-O(3) bond lengths are 2.15 Å. Both Li(2)-O(4) bond lengths are 2.17 Å. Both Li(2)-O(5) bond lengths are 2.16 Å. In the third Li site, Li(3) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with four equivalent Co(1)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, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-12°. Both Li(3)-O(3) bond lengths are 2.14 Å. Both Li(3)-O(4) bond lengths are 2.11 Å. Both Li(3)-O(6) bond lengths are 2.22 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) 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 two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-12°. Both Cr(1)-O(2) bond lengths are 2.03 Å. Both Cr(1)-O(3) bond lengths are 2.02 Å. Both Cr(1)-O(4) bond lengths are 2.01 Å. In the second Cr site, Cr(2) is bonded to one O(1), one O(2), one O(4), one O(6), and two equivalent O(5) atoms to form CrO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with five equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, and edges with three equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-15°. The Cr(2)-O(1) bond length is 2.02 Å. The Cr(2)-O(2) bond length is 2.02 Å. The Cr(2)-O(4) bond length is 2.02 Å. The Cr(2)-O(6) bond length is 2.02 Å. There is one shorter (2.00 Å) and one longer (2.02 Å) Cr(2)-O(5) bond length. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with four equivalent Li(3)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, edges with two equivalent Cr(2)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-12°. Both Co(1)-O(1) bond lengths are 1.96 Å. Both Co(1)-O(3) bond lengths are 2.06 Å. Both Co(1)-O(4) bond lengths are 2.04 Å. In the second Co site, Co(2) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(6) atoms to form CoO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. The Co(2)-O(1) bond length is 1.90 Å. The Co(2)-O(2) bond length is 1.89 Å. The Co(2)-O(3) bond length is 1.89 Å. The Co(2)-O(5) bond length is 1.90 Å. There is one shorter (1.91 Å) and one longer (1.93 Å) Co(2)-O(6) bond length. There are six inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cr(2), one Co(1), and one Co(2) atom. In the second O site, O(2) is bonded to two equivalent Li(1), one Cr(1), one Cr(2), and one Co(2) atom to form OLi2Cr2Co square pyramids that share  a cornercorner with one O(4)Li3Cr2Co octahedra,  a cornercorner with one O(2)Li2Cr2Co square pyramid,  a cornercorner with one O(3)Li2CrCo2 square pyramid,  a cornercorner with one O(6)Li2CrCo2 square pyramid, corners with three equivalent O(5)Li2Cr2Co square pyramids, edges with two equivalent O(4)Li3Cr2Co octahedra,  an edgeedge with one O(2)Li2Cr2Co square pyramid,  an edgeedge with one O(5)Li2Cr2Co square pyramid,  an edgeedge with one O(3)Li2CrCo2 square pyramid, and edges with two equivalent O(6)Li2CrCo2 square pyramids. The corner-sharing octahedral tilt angles are 8°. In the third O site, O(3) is bonded to one Li(2), one Li(3), one Cr(1), one Co(1), and one Co(2) atom to form OLi2CrCo2 square pyramids that share  a cornercorner with one O(2)Li2Cr2Co square pyramid,  a cornercorner with one O(5)Li2Cr2Co square pyramid, corners with two equivalent O(6)Li2CrCo2 square pyramids, corners with four equivalent O(3)Li2CrCo2 square pyramids, edges with four equivalent O(4)Li3Cr2Co octahedra,  an edgeedge with one O(2)Li2Cr2Co square pyramid,  an edgeedge with one O(5)Li2Cr2Co square pyramid, and  an edgeedge with one O(6)Li2CrCo2 square pyramid. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one Cr(1), one Cr(2), and one Co(1) atom to form OLi3Cr2Co octahedra that share corners with four equivalent O(4)Li3Cr2Co octahedra,  a cornercorner with one O(2)Li2Cr2Co square pyramid,  a cornercorner with one O(5)Li2Cr2Co square pyramid, edges with two equivalent O(2)Li2Cr2Co square pyramids, edges with two equivalent O(5)Li2Cr2Co square pyramids, edges with two equivalent O(6)Li2CrCo2 square pyramids, and edges with four equivalent O(3)Li2CrCo2 square pyramids. The corner-sharing octahedra are not tilted. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), two equivalent Cr(2), and one Co(2) atom to form OLi2Cr2Co square pyramids that share  a cornercorner with one O(4)Li3Cr2Co octahedra,  a cornercorner with one O(5)Li2Cr2Co square pyramid,  a cornercorner with one O(3)Li2CrCo2 square pyramid,  a cornercorner with one O(6)Li2CrCo2 square pyramid, corners with three equivalent O(2)Li2Cr2Co square pyramids, edges with two equivalent O(4)Li3Cr2Co octahedra,  an edgeedge with one O(2)Li2Cr2Co square pyramid,  an edgeedge with one O(5)Li2Cr2Co square pyramid,  an edgeedge with one O(3)Li2CrCo2 square pyramid, and edges with two equivalent O(6)Li2CrCo2 square pyramids. The corner-sharing octahedral tilt angles are 5°. In the sixth O site, O(6) is bonded to one Li(1), one Li(3), one Cr(2), and two equivalent Co(2) atoms to form OLi2CrCo2 square pyramids that share  a cornercorner with one O(2)Li2Cr2Co square pyramid,  a cornercorner with one O(5)Li2Cr2Co square pyramid,  a cornercorner with one O(6)Li2CrCo2 square pyramid, corners with two equivalent O(3)Li2CrCo2 square pyramids, edges with two equivalent O(4)Li3Cr2Co octahedra,  an edgeedge with one O(3)Li2CrCo2 square pyramid,  an edgeedge with one O(6)Li2CrCo2 square pyramid, edges with two equivalent O(2)Li2Cr2Co square pyramids, and edges with two equivalent O(5)Li2Cr2Co square pyramids.