Li5Fe11O16 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with six equivalent Fe(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with six equivalent Fe(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, edges with two equivalent Fe(5)O6 octahedra, and edges with two equivalent Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the third Li site, Li(3) is bonded to two equivalent O(5) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(5)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Fe(5)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. In the second Fe site, Fe(2) is bonded to one O(5), one O(6), two equivalent O(1), and two equivalent O(2) atoms to form FeO6 octahedra that share corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Fe(6)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(5)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the third Fe site, Fe(3) 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 corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(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 Fe(1)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(4) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Fe(5)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(6)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the fifth Fe site, Fe(5) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form FeO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Fe(6)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 Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the sixth Fe site, Fe(6) is bonded to two equivalent O(6) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, edges with two equivalent Fe(5)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Fe(1), one Fe(2), one Fe(3), and one Fe(5) atom to form OLi2Fe4 octahedra that share corners with three equivalent O(1)Li2Fe4 octahedra, corners with three equivalent O(2)LiFe5 octahedra,  an edgeedge with one O(4)Li2Fe4 octahedra,  an edgeedge with one O(6)Li2Fe4 octahedra,  an edgeedge with one O(2)LiFe5 octahedra, edges with three equivalent O(1)Li2Fe4 octahedra, edges with three equivalent O(3)Li2Fe4 octahedra, and edges with three equivalent O(5)Li3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to one Li(2), one Fe(2), one Fe(3), one Fe(4), one Fe(5), and one Fe(6) atom to form OLiFe5 octahedra that share corners with three equivalent O(1)Li2Fe4 octahedra, corners with three equivalent O(2)LiFe5 octahedra,  an edgeedge with one O(1)Li2Fe4 octahedra,  an edgeedge with one O(3)Li2Fe4 octahedra,  an edgeedge with one O(5)Li3Fe3 octahedra, edges with three equivalent O(4)Li2Fe4 octahedra, edges with three equivalent O(6)Li2Fe4 octahedra, and edges with three equivalent O(2)LiFe5 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(3) is bonded to two equivalent Li(1), one Fe(1), one Fe(5), and two equivalent Fe(3) atoms to form OLi2Fe4 octahedra that share corners with three equivalent O(3)Li2Fe4 octahedra, corners with three equivalent O(4)Li2Fe4 octahedra,  an edgeedge with one O(6)Li2Fe4 octahedra, edges with two equivalent O(2)LiFe5 octahedra, edges with three equivalent O(5)Li3Fe3 octahedra, and edges with six equivalent O(1)Li2Fe4 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the fourth O site, O(4) is bonded to two equivalent Li(2), one Fe(4), one Fe(5), and two equivalent Fe(3) atoms to form OLi2Fe4 octahedra that share corners with three equivalent O(3)Li2Fe4 octahedra, corners with three equivalent O(4)Li2Fe4 octahedra,  an edgeedge with one O(5)Li3Fe3 octahedra, edges with two equivalent O(1)Li2Fe4 octahedra, edges with three equivalent O(6)Li2Fe4 octahedra, and edges with six equivalent O(2)LiFe5 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the fifth O site, O(5) is bonded to one Li(3), two equivalent Li(1), one Fe(2), and two equivalent Fe(3) atoms to form OLi3Fe3 octahedra that share corners with three equivalent O(6)Li2Fe4 octahedra, corners with three equivalent O(5)Li3Fe3 octahedra,  an edgeedge with one O(4)Li2Fe4 octahedra, edges with two equivalent O(2)LiFe5 octahedra, edges with three equivalent O(3)Li2Fe4 octahedra, and edges with six equivalent O(1)Li2Fe4 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the sixth O site, O(6) is bonded to two equivalent Li(2), one Fe(2), one Fe(6), and two equivalent Fe(3) atoms to form OLi2Fe4 octahedra that share corners with three equivalent O(6)Li2Fe4 octahedra, corners with three equivalent O(5)Li3Fe3 octahedra,  an edgeedge with one O(3)Li2Fe4 octahedra, edges with two equivalent O(1)Li2Fe4 octahedra, edges with three equivalent O(4)Li2Fe4 octahedra, and edges with six equivalent O(2)LiFe5 octahedra. The corner-sharing octahedral tilt angles range from 0-2°.
Li5Fe11O16 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with six equivalent Fe(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. Both Li(1)-O(1) bond lengths are 2.11 Å. Both Li(1)-O(3) bond lengths are 2.15 Å. Both Li(1)-O(5) bond lengths are 2.18 Å. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with six equivalent Fe(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, edges with two equivalent Fe(5)O6 octahedra, and edges with two equivalent Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. Both Li(2)-O(2) bond lengths are 2.08 Å. Both Li(2)-O(4) bond lengths are 2.15 Å. Both Li(2)-O(6) bond lengths are 2.17 Å. In the third Li site, Li(3) is bonded to two equivalent O(5) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(5)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. Both Li(3)-O(5) bond lengths are 2.18 Å. All Li(3)-O(1) bond lengths are 2.14 Å. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Fe(5)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. Both Fe(1)-O(3) bond lengths are 2.11 Å. All Fe(1)-O(1) bond lengths are 2.11 Å. In the second Fe site, Fe(2) is bonded to one O(5), one O(6), two equivalent O(1), and two equivalent O(2) atoms to form FeO6 octahedra that share corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Fe(6)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(5)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. The Fe(2)-O(5) bond length is 2.06 Å. The Fe(2)-O(6) bond length is 2.07 Å. Both Fe(2)-O(1) bond lengths are 2.11 Å. Both Fe(2)-O(2) bond lengths are 2.15 Å. In the third Fe site, Fe(3) 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 corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(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 Fe(1)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. The Fe(3)-O(1) bond length is 2.09 Å. The Fe(3)-O(2) bond length is 2.13 Å. The Fe(3)-O(3) bond length is 2.12 Å. The Fe(3)-O(4) bond length is 2.11 Å. The Fe(3)-O(5) bond length is 2.06 Å. The Fe(3)-O(6) bond length is 2.11 Å. In the fourth Fe site, Fe(4) is bonded to two equivalent O(4) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Fe(5)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(6)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. Both Fe(4)-O(4) bond lengths are 2.09 Å. All Fe(4)-O(2) bond lengths are 2.13 Å. In the fifth Fe site, Fe(5) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form FeO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Fe(6)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 Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. The Fe(5)-O(3) bond length is 2.10 Å. The Fe(5)-O(4) bond length is 2.11 Å. Both Fe(5)-O(1) bond lengths are 2.12 Å. Both Fe(5)-O(2) bond lengths are 2.16 Å. In the sixth Fe site, Fe(6) is bonded to two equivalent O(6) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, edges with two equivalent Fe(5)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. Both Fe(6)-O(6) bond lengths are 2.11 Å. All Fe(6)-O(2) bond lengths are 2.12 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Fe(1), one Fe(2), one Fe(3), and one Fe(5) atom to form OLi2Fe4 octahedra that share corners with three equivalent O(1)Li2Fe4 octahedra, corners with three equivalent O(2)LiFe5 octahedra,  an edgeedge with one O(4)Li2Fe4 octahedra,  an edgeedge with one O(6)Li2Fe4 octahedra,  an edgeedge with one O(2)LiFe5 octahedra, edges with three equivalent O(1)Li2Fe4 octahedra, edges with three equivalent O(3)Li2Fe4 octahedra, and edges with three equivalent O(5)Li3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to one Li(2), one Fe(2), one Fe(3), one Fe(4), one Fe(5), and one Fe(6) atom to form OLiFe5 octahedra that share corners with three equivalent O(1)Li2Fe4 octahedra, corners with three equivalent O(2)LiFe5 octahedra,  an edgeedge with one O(1)Li2Fe4 octahedra,  an edgeedge with one O(3)Li2Fe4 octahedra,  an edgeedge with one O(5)Li3Fe3 octahedra, edges with three equivalent O(4)Li2Fe4 octahedra, edges with three equivalent O(6)Li2Fe4 octahedra, and edges with three equivalent O(2)LiFe5 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(3) is bonded to two equivalent Li(1), one Fe(1), one Fe(5), and two equivalent Fe(3) atoms to form OLi2Fe4 octahedra that share corners with three equivalent O(3)Li2Fe4 octahedra, corners with three equivalent O(4)Li2Fe4 octahedra,  an edgeedge with one O(6)Li2Fe4 octahedra, edges with two equivalent O(2)LiFe5 octahedra, edges with three equivalent O(5)Li3Fe3 octahedra, and edges with six equivalent O(1)Li2Fe4 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the fourth O site, O(4) is bonded to two equivalent Li(2), one Fe(4), one Fe(5), and two equivalent Fe(3) atoms to form OLi2Fe4 octahedra that share corners with three equivalent O(3)Li2Fe4 octahedra, corners with three equivalent O(4)Li2Fe4 octahedra,  an edgeedge with one O(5)Li3Fe3 octahedra, edges with two equivalent O(1)Li2Fe4 octahedra, edges with three equivalent O(6)Li2Fe4 octahedra, and edges with six equivalent O(2)LiFe5 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the fifth O site, O(5) is bonded to one Li(3), two equivalent Li(1), one Fe(2), and two equivalent Fe(3) atoms to form OLi3Fe3 octahedra that share corners with three equivalent O(6)Li2Fe4 octahedra, corners with three equivalent O(5)Li3Fe3 octahedra,  an edgeedge with one O(4)Li2Fe4 octahedra, edges with two equivalent O(2)LiFe5 octahedra, edges with three equivalent O(3)Li2Fe4 octahedra, and edges with six equivalent O(1)Li2Fe4 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the sixth O site, O(6) is bonded to two equivalent Li(2), one Fe(2), one Fe(6), and two equivalent Fe(3) atoms to form OLi2Fe4 octahedra that share corners with three equivalent O(6)Li2Fe4 octahedra, corners with three equivalent O(5)Li3Fe3 octahedra,  an edgeedge with one O(3)Li2Fe4 octahedra, edges with two equivalent O(1)Li2Fe4 octahedra, edges with three equivalent O(4)Li2Fe4 octahedra, and edges with six equivalent O(2)LiFe5 octahedra. The corner-sharing octahedral tilt angles range from 0-2°.