Li4Fe5Sb3O16 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(3), and two equivalent O(9) atoms to form LiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Sb(1)O6 octahedra, corners with two equivalent Sb(2)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra, and corners with four equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(5), one O(7), and two equivalent O(11) atoms. In the third Li site, Li(3) is bonded to one O(4), one O(8), and two equivalent O(1) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Sb(1)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  an edgeedge with one Sb(2)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-68°. In the fourth Li site, Li(4) is bonded to one O(10), one O(2), and two equivalent O(6) atoms to form LiO4 tetrahedra that share  a cornercorner with one Sb(2)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and corners with four equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-65°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form distorted FeO6 octahedra that share corners with two equivalent Sb(2)O6 octahedra, corners with four equivalent Fe(4)O6 octahedra, corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-55°. In the second Fe site, Fe(2) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Fe(3)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with four equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 55°. In the third Fe site, Fe(3) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Sb(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Sb(2)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-55°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(10), one O(12), one O(5), one O(8), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, edges with two equivalent Sb(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one O(11), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form SbO6 octahedra that share corners with two equivalent Fe(3)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-53°. In the second Sb site, Sb(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form SbO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with four equivalent Fe(4)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(3), one Fe(1), one Fe(4), and one Sb(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(4), one Fe(1), and two equivalent Sb(1) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(2), and two equivalent Sb(1) atoms. In the fourth O site, O(4) is bonded to one Li(3), one Fe(2), and two equivalent Sb(1) atoms to form distorted corner-sharing OLiFeSb2 tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Fe(4), and one Sb(2) atom to form OLiFe2Sb tetrahedra that share corners with two equivalent O(12)LiFe3 tetrahedra and corners with four equivalent O(9)LiFe2Sb trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(4), one Fe(1), one Fe(2), and one Sb(1) atom to form distorted OLiFe2Sb tetrahedra that share  a cornercorner with one O(6)LiFe2Sb tetrahedra, corners with two equivalent O(4)LiFeSb2 tetrahedra, and  an edgeedge with one O(6)LiFe2Sb tetrahedra. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Fe(3), and two equivalent Sb(1) atoms. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Fe(1), and two equivalent Fe(4) atoms. In the ninth O site, O(9) is bonded to one Li(1), one Fe(3), one Fe(4), and one Sb(2) atom to form distorted OLiFe2Sb trigonal pyramids that share  a cornercorner with one O(12)LiFe3 tetrahedra, corners with two equivalent O(5)LiFe2Sb tetrahedra,  a cornercorner with one O(9)LiFe2Sb trigonal pyramid,  an edgeedge with one O(12)LiFe3 tetrahedra, and  an edgeedge with one O(9)LiFe2Sb trigonal pyramid. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), two equivalent Fe(4), and one Sb(2) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Fe(2), one Fe(3), and one Sb(1) atom. In the twelfth O site, O(12) is bonded to one Li(1), one Fe(3), and two equivalent Fe(4) atoms to form a mixture of distorted corner and edge-sharing OLiFe3 tetrahedra.
Li4Fe5Sb3O16 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(3), and two equivalent O(9) atoms to form LiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Sb(1)O6 octahedra, corners with two equivalent Sb(2)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra, and corners with four equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. The Li(1)-O(12) bond length is 1.97 Å. The Li(1)-O(3) bond length is 2.16 Å. Both Li(1)-O(9) bond lengths are 2.02 Å. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(5), one O(7), and two equivalent O(11) atoms. The Li(2)-O(5) bond length is 1.81 Å. The Li(2)-O(7) bond length is 2.11 Å. Both Li(2)-O(11) bond lengths are 1.95 Å. In the third Li site, Li(3) is bonded to one O(4), one O(8), and two equivalent O(1) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Sb(1)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  an edgeedge with one Sb(2)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-68°. The Li(3)-O(4) bond length is 1.79 Å. The Li(3)-O(8) bond length is 1.92 Å. Both Li(3)-O(1) bond lengths are 2.00 Å. In the fourth Li site, Li(4) is bonded to one O(10), one O(2), and two equivalent O(6) atoms to form LiO4 tetrahedra that share  a cornercorner with one Sb(2)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and corners with four equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-65°. The Li(4)-O(10) bond length is 2.01 Å. The Li(4)-O(2) bond length is 2.10 Å. Both Li(4)-O(6) bond lengths are 2.02 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form distorted FeO6 octahedra that share corners with two equivalent Sb(2)O6 octahedra, corners with four equivalent Fe(4)O6 octahedra, corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-55°. The Fe(1)-O(2) bond length is 2.36 Å. The Fe(1)-O(8) bond length is 1.94 Å. Both Fe(1)-O(1) bond lengths are 2.10 Å. Both Fe(1)-O(6) bond lengths are 2.18 Å. In the second Fe site, Fe(2) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Fe(3)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with four equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 55°. The Fe(2)-O(3) bond length is 2.16 Å. The Fe(2)-O(4) bond length is 2.12 Å. Both Fe(2)-O(11) bond lengths are 2.13 Å. Both Fe(2)-O(6) bond lengths are 2.16 Å. In the third Fe site, Fe(3) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Sb(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Sb(2)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-55°. The Fe(3)-O(12) bond length is 2.16 Å. The Fe(3)-O(7) bond length is 2.32 Å. Both Fe(3)-O(11) bond lengths are 2.15 Å. Both Fe(3)-O(9) bond lengths are 2.26 Å. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(10), one O(12), one O(5), one O(8), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, edges with two equivalent Sb(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. The Fe(4)-O(1) bond length is 2.18 Å. The Fe(4)-O(10) bond length is 2.06 Å. The Fe(4)-O(12) bond length is 1.98 Å. The Fe(4)-O(5) bond length is 2.04 Å. The Fe(4)-O(8) bond length is 2.14 Å. The Fe(4)-O(9) bond length is 2.07 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one O(11), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form SbO6 octahedra that share corners with two equivalent Fe(3)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-53°. The Sb(1)-O(11) bond length is 1.97 Å. The Sb(1)-O(2) bond length is 2.07 Å. The Sb(1)-O(3) bond length is 2.04 Å. The Sb(1)-O(4) bond length is 2.04 Å. The Sb(1)-O(6) bond length is 1.98 Å. The Sb(1)-O(7) bond length is 2.06 Å. In the second Sb site, Sb(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form SbO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with four equivalent Fe(4)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. The Sb(2)-O(10) bond length is 2.03 Å. The Sb(2)-O(5) bond length is 2.03 Å. Both Sb(2)-O(1) bond lengths are 2.06 Å. Both Sb(2)-O(9) bond lengths are 2.01 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(3), one Fe(1), one Fe(4), and one Sb(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(4), one Fe(1), and two equivalent Sb(1) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(2), and two equivalent Sb(1) atoms. In the fourth O site, O(4) is bonded to one Li(3), one Fe(2), and two equivalent Sb(1) atoms to form distorted corner-sharing OLiFeSb2 tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Fe(4), and one Sb(2) atom to form OLiFe2Sb tetrahedra that share corners with two equivalent O(12)LiFe3 tetrahedra and corners with four equivalent O(9)LiFe2Sb trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(4), one Fe(1), one Fe(2), and one Sb(1) atom to form distorted OLiFe2Sb tetrahedra that share  a cornercorner with one O(6)LiFe2Sb tetrahedra, corners with two equivalent O(4)LiFeSb2 tetrahedra, and  an edgeedge with one O(6)LiFe2Sb tetrahedra. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Fe(3), and two equivalent Sb(1) atoms. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Fe(1), and two equivalent Fe(4) atoms. In the ninth O site, O(9) is bonded to one Li(1), one Fe(3), one Fe(4), and one Sb(2) atom to form distorted OLiFe2Sb trigonal pyramids that share  a cornercorner with one O(12)LiFe3 tetrahedra, corners with two equivalent O(5)LiFe2Sb tetrahedra,  a cornercorner with one O(9)LiFe2Sb trigonal pyramid,  an edgeedge with one O(12)LiFe3 tetrahedra, and  an edgeedge with one O(9)LiFe2Sb trigonal pyramid. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), two equivalent Fe(4), and one Sb(2) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Fe(2), one Fe(3), and one Sb(1) atom. In the twelfth O site, O(12) is bonded to one Li(1), one Fe(3), and two equivalent Fe(4) atoms to form a mixture of distorted corner and edge-sharing OLiFe3 tetrahedra.