Li3Fe7O12 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), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra,  a cornercorner with one Fe(6)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-14°. In the second Li site, Li(2) 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 Li(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Fe(3)O6 octahedra, and edges with three equivalent Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. There are six 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(5) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Fe(4)O6 octahedra, and edges with three equivalent Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-14°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra,  a cornercorner with one Fe(6)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra, and edges with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-13°. In the third Fe site, Fe(3) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with three equivalent Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. In the fifth Fe site, Fe(5) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-13°. In the sixth Fe site, Fe(6) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with three equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Fe(1), one Fe(2), one Fe(4), and one Fe(6) atom to form OLiFe4 square pyramids that share  a cornercorner with one O(1)LiFe4 square pyramid, corners with two equivalent O(3)Li2Fe3 square pyramids, corners with two equivalent O(6)Li2Fe3 square pyramids, corners with two equivalent O(2)LiFe4 square pyramids, corners with two equivalent O(5)LiFe4 square pyramids,  an edgeedge with one O(4)Li2Fe3 square pyramid,  an edgeedge with one O(1)LiFe4 square pyramid, edges with three equivalent O(2)LiFe4 square pyramids, and edges with three equivalent O(5)LiFe4 square pyramids. In the second O site, O(2) is bonded to one Li(1), one Fe(1), one Fe(2), one Fe(4), and one Fe(6) atom to form OLiFe4 square pyramids that share  a cornercorner with one O(2)LiFe4 square pyramid, corners with two equivalent O(4)Li2Fe3 square pyramids, corners with two equivalent O(6)Li2Fe3 square pyramids, corners with two equivalent O(1)LiFe4 square pyramids, corners with two equivalent O(5)LiFe4 square pyramids,  an edgeedge with one O(3)Li2Fe3 square pyramid,  an edgeedge with one O(2)LiFe4 square pyramid, edges with three equivalent O(1)LiFe4 square pyramids, and edges with three equivalent O(5)LiFe4 square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Fe(2), one Fe(3), and one Fe(5) atom to form OLi2Fe3 square pyramids that share  a cornercorner with one O(3)Li2Fe3 square pyramid, corners with two equivalent O(4)Li2Fe3 square pyramids, corners with two equivalent O(6)Li2Fe3 square pyramids, corners with two equivalent O(1)LiFe4 square pyramids, corners with two equivalent O(5)LiFe4 square pyramids,  an edgeedge with one O(3)Li2Fe3 square pyramid,  an edgeedge with one O(2)LiFe4 square pyramid, edges with three equivalent O(4)Li2Fe3 square pyramids, and edges with three equivalent O(6)Li2Fe3 square pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Fe(2), one Fe(3), and one Fe(5) atom to form OLi2Fe3 square pyramids that share  a cornercorner with one O(4)Li2Fe3 square pyramid, corners with two equivalent O(3)Li2Fe3 square pyramids, corners with two equivalent O(6)Li2Fe3 square pyramids, corners with two equivalent O(2)LiFe4 square pyramids, corners with two equivalent O(5)LiFe4 square pyramids,  an edgeedge with one O(4)Li2Fe3 square pyramid,  an edgeedge with one O(1)LiFe4 square pyramid, edges with three equivalent O(3)Li2Fe3 square pyramids, and edges with three equivalent O(6)Li2Fe3 square pyramids. In the fifth O site, O(5) is bonded to one Li(1), one Fe(1), one Fe(2), one Fe(4), and one Fe(6) atom to form OLiFe4 square pyramids that share  a cornercorner with one O(5)LiFe4 square pyramid, corners with two equivalent O(3)Li2Fe3 square pyramids, corners with two equivalent O(4)Li2Fe3 square pyramids, corners with two equivalent O(1)LiFe4 square pyramids, corners with two equivalent O(2)LiFe4 square pyramids,  an edgeedge with one O(6)Li2Fe3 square pyramid,  an edgeedge with one O(5)LiFe4 square pyramid, edges with three equivalent O(1)LiFe4 square pyramids, and edges with three equivalent O(2)LiFe4 square pyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Fe(2), one Fe(3), and one Fe(5) atom to form OLi2Fe3 square pyramids that share  a cornercorner with one O(6)Li2Fe3 square pyramid, corners with two equivalent O(3)Li2Fe3 square pyramids, corners with two equivalent O(4)Li2Fe3 square pyramids, corners with two equivalent O(1)LiFe4 square pyramids, corners with two equivalent O(2)LiFe4 square pyramids,  an edgeedge with one O(6)Li2Fe3 square pyramid,  an edgeedge with one O(5)LiFe4 square pyramid, edges with three equivalent O(3)Li2Fe3 square pyramids, and edges with three equivalent O(4)Li2Fe3 square pyramids.
Li3Fe7O12 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), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra,  a cornercorner with one Fe(6)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-14°. The Li(1)-O(1) bond length is 2.25 Å. The Li(1)-O(2) bond length is 2.28 Å. The Li(1)-O(3) bond length is 2.11 Å. The Li(1)-O(4) bond length is 2.03 Å. The Li(1)-O(5) bond length is 2.18 Å. The Li(1)-O(6) bond length is 2.02 Å. In the second Li site, Li(2) 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 Li(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Fe(3)O6 octahedra, and edges with three equivalent Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. Both Li(2)-O(3) bond lengths are 1.97 Å. Both Li(2)-O(4) bond lengths are 2.23 Å. Both Li(2)-O(6) bond lengths are 2.21 Å. There are six 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(5) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Fe(4)O6 octahedra, and edges with three equivalent Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-14°. Both Fe(1)-O(1) bond lengths are 2.01 Å. Both Fe(1)-O(2) bond lengths are 2.11 Å. Both Fe(1)-O(5) bond lengths are 2.03 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra,  a cornercorner with one Fe(6)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra, and edges with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-13°. The Fe(2)-O(1) bond length is 2.16 Å. The Fe(2)-O(2) bond length is 2.18 Å. The Fe(2)-O(3) bond length is 2.02 Å. The Fe(2)-O(4) bond length is 1.98 Å. The Fe(2)-O(5) bond length is 2.21 Å. The Fe(2)-O(6) bond length is 1.95 Å. In the third Fe site, Fe(3) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. Both Fe(3)-O(3) bond lengths are 2.02 Å. Both Fe(3)-O(4) bond lengths are 2.03 Å. Both Fe(3)-O(6) bond lengths are 2.09 Å. In the fourth Fe site, Fe(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with three equivalent Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. Both Fe(4)-O(1) bond lengths are 2.09 Å. Both Fe(4)-O(2) bond lengths are 1.91 Å. Both Fe(4)-O(5) bond lengths are 2.15 Å. In the fifth Fe site, Fe(5) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-13°. Both Fe(5)-O(3) bond lengths are 2.07 Å. Both Fe(5)-O(4) bond lengths are 2.04 Å. Both Fe(5)-O(6) bond lengths are 2.05 Å. In the sixth Fe site, Fe(6) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with three equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. Both Fe(6)-O(1) bond lengths are 2.06 Å. Both Fe(6)-O(2) bond lengths are 2.01 Å. Both Fe(6)-O(5) bond lengths are 1.93 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Fe(1), one Fe(2), one Fe(4), and one Fe(6) atom to form OLiFe4 square pyramids that share  a cornercorner with one O(1)LiFe4 square pyramid, corners with two equivalent O(3)Li2Fe3 square pyramids, corners with two equivalent O(6)Li2Fe3 square pyramids, corners with two equivalent O(2)LiFe4 square pyramids, corners with two equivalent O(5)LiFe4 square pyramids,  an edgeedge with one O(4)Li2Fe3 square pyramid,  an edgeedge with one O(1)LiFe4 square pyramid, edges with three equivalent O(2)LiFe4 square pyramids, and edges with three equivalent O(5)LiFe4 square pyramids. In the second O site, O(2) is bonded to one Li(1), one Fe(1), one Fe(2), one Fe(4), and one Fe(6) atom to form OLiFe4 square pyramids that share  a cornercorner with one O(2)LiFe4 square pyramid, corners with two equivalent O(4)Li2Fe3 square pyramids, corners with two equivalent O(6)Li2Fe3 square pyramids, corners with two equivalent O(1)LiFe4 square pyramids, corners with two equivalent O(5)LiFe4 square pyramids,  an edgeedge with one O(3)Li2Fe3 square pyramid,  an edgeedge with one O(2)LiFe4 square pyramid, edges with three equivalent O(1)LiFe4 square pyramids, and edges with three equivalent O(5)LiFe4 square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Fe(2), one Fe(3), and one Fe(5) atom to form OLi2Fe3 square pyramids that share  a cornercorner with one O(3)Li2Fe3 square pyramid, corners with two equivalent O(4)Li2Fe3 square pyramids, corners with two equivalent O(6)Li2Fe3 square pyramids, corners with two equivalent O(1)LiFe4 square pyramids, corners with two equivalent O(5)LiFe4 square pyramids,  an edgeedge with one O(3)Li2Fe3 square pyramid,  an edgeedge with one O(2)LiFe4 square pyramid, edges with three equivalent O(4)Li2Fe3 square pyramids, and edges with three equivalent O(6)Li2Fe3 square pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Fe(2), one Fe(3), and one Fe(5) atom to form OLi2Fe3 square pyramids that share  a cornercorner with one O(4)Li2Fe3 square pyramid, corners with two equivalent O(3)Li2Fe3 square pyramids, corners with two equivalent O(6)Li2Fe3 square pyramids, corners with two equivalent O(2)LiFe4 square pyramids, corners with two equivalent O(5)LiFe4 square pyramids,  an edgeedge with one O(4)Li2Fe3 square pyramid,  an edgeedge with one O(1)LiFe4 square pyramid, edges with three equivalent O(3)Li2Fe3 square pyramids, and edges with three equivalent O(6)Li2Fe3 square pyramids. In the fifth O site, O(5) is bonded to one Li(1), one Fe(1), one Fe(2), one Fe(4), and one Fe(6) atom to form OLiFe4 square pyramids that share  a cornercorner with one O(5)LiFe4 square pyramid, corners with two equivalent O(3)Li2Fe3 square pyramids, corners with two equivalent O(4)Li2Fe3 square pyramids, corners with two equivalent O(1)LiFe4 square pyramids, corners with two equivalent O(2)LiFe4 square pyramids,  an edgeedge with one O(6)Li2Fe3 square pyramid,  an edgeedge with one O(5)LiFe4 square pyramid, edges with three equivalent O(1)LiFe4 square pyramids, and edges with three equivalent O(2)LiFe4 square pyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Fe(2), one Fe(3), and one Fe(5) atom to form OLi2Fe3 square pyramids that share  a cornercorner with one O(6)Li2Fe3 square pyramid, corners with two equivalent O(3)Li2Fe3 square pyramids, corners with two equivalent O(4)Li2Fe3 square pyramids, corners with two equivalent O(1)LiFe4 square pyramids, corners with two equivalent O(2)LiFe4 square pyramids,  an edgeedge with one O(6)Li2Fe3 square pyramid,  an edgeedge with one O(5)LiFe4 square pyramid, edges with three equivalent O(3)Li2Fe3 square pyramids, and edges with three equivalent O(4)Li2Fe3 square pyramids.