Li4Nb2Fe3Sb3O16 is Hausmannite-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(1)O6 octahedra, corners with two equivalent Sb(1)O6 octahedra, corners with two equivalent Sb(2)O6 octahedra, corners with three equivalent Nb(2)O6 octahedra, and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-68°. In the second Li site, Li(2) is bonded to one O(5), one O(7), and two equivalent O(11) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Sb(2)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Nb(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-68°. 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(1)O6 octahedra, corners with two equivalent Sb(1)O6 octahedra, corners with three equivalent Nb(1)O6 octahedra,  an edgeedge with one Sb(2)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-65°. 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(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Nb(1)O6 octahedra, and corners with four equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-69°. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form NbO6 octahedra that share corners with two equivalent Sb(2)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-58°. In the second Nb site, Nb(2) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form NbO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Sb(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Sb(2)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-57°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) 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 Nb(2)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 Nb(1)O6 octahedra, edges with four equivalent Sb(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. In the second Fe site, Fe(2) 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 distorted FeO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Nb(2)O6 octahedra, edges with two equivalent Fe(2)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 range from 51-58°. 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 distorted SbO6 octahedra that share corners with two equivalent Nb(2)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 Nb(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Sb(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-57°. 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 Nb(1)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Nb(2)O6 octahedra, edges with four equivalent Fe(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. 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 Nb(1), one Fe(2), and one Sb(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(4), one Nb(1), and two equivalent Sb(1) atoms. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(1), and two equivalent Sb(1) atoms. In the fourth O site, O(4) is bonded to one Li(3), one Fe(1), 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(2), and one Sb(2) atom to form OLiFe2Sb tetrahedra that share corners with two equivalent O(12)LiNbFe2 tetrahedra, corners with three equivalent O(10)LiFe2Sb tetrahedra, and corners with four equivalent O(9)LiNbFeSb trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(4), one Nb(1), one Fe(1), and one Sb(1) atom to form OLiNbFeSb tetrahedra that share  a cornercorner with one O(10)LiFe2Sb tetrahedra,  a cornercorner with one O(6)LiNbFeSb tetrahedra, corners with two equivalent O(4)LiFeSb2 tetrahedra, and  an edgeedge with one O(6)LiNbFeSb tetrahedra. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(2), one Nb(2), and two equivalent Sb(1) atoms. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(3), one Nb(1), and two equivalent Fe(2) atoms. In the ninth O site, O(9) is bonded to one Li(1), one Nb(2), one Fe(2), and one Sb(2) atom to form distorted OLiNbFeSb trigonal pyramids that share  a cornercorner with one O(12)LiNbFe2 tetrahedra, corners with two equivalent O(5)LiFe2Sb tetrahedra,  a cornercorner with one O(9)LiNbFeSb trigonal pyramid,  an edgeedge with one O(10)LiFe2Sb tetrahedra,  an edgeedge with one O(12)LiNbFe2 tetrahedra, and  an edgeedge with one O(9)LiNbFeSb trigonal pyramid. In the tenth O site, O(10) is bonded to one Li(4), two equivalent Fe(2), and one Sb(2) atom to form distorted OLiFe2Sb tetrahedra that share corners with two equivalent O(6)LiNbFeSb tetrahedra, corners with three equivalent O(5)LiFe2Sb tetrahedra,  an edgeedge with one O(12)LiNbFe2 tetrahedra, and edges with two equivalent O(9)LiNbFeSb trigonal pyramids. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Nb(2), one Fe(1), and one Sb(1) atom. In the twelfth O site, O(12) is bonded to one Li(1), one Nb(2), and two equivalent Fe(2) atoms to form distorted OLiNbFe2 tetrahedra that share corners with two equivalent O(5)LiFe2Sb tetrahedra, corners with two equivalent O(9)LiNbFeSb trigonal pyramids,  an edgeedge with one O(10)LiFe2Sb tetrahedra, and edges with two equivalent O(9)LiNbFeSb trigonal pyramids.
Li4Nb2Fe3Sb3O16 is Hausmannite-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(1)O6 octahedra, corners with two equivalent Sb(1)O6 octahedra, corners with two equivalent Sb(2)O6 octahedra, corners with three equivalent Nb(2)O6 octahedra, and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-68°. The Li(1)-O(12) bond length is 2.23 Å. The Li(1)-O(3) bond length is 2.01 Å. Both Li(1)-O(9) bond lengths are 2.05 Å. In the second Li site, Li(2) is bonded to one O(5), one O(7), and two equivalent O(11) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Sb(2)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Nb(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-68°. The Li(2)-O(5) bond length is 1.83 Å. The Li(2)-O(7) bond length is 2.29 Å. Both Li(2)-O(11) bond lengths are 2.09 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(1)O6 octahedra, corners with two equivalent Sb(1)O6 octahedra, corners with three equivalent Nb(1)O6 octahedra,  an edgeedge with one Sb(2)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-65°. The Li(3)-O(4) bond length is 1.86 Å. The Li(3)-O(8) bond length is 2.00 Å. Both Li(3)-O(1) bond lengths are 2.16 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(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Nb(1)O6 octahedra, and corners with four equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-69°. The Li(4)-O(10) bond length is 1.96 Å. The Li(4)-O(2) bond length is 2.06 Å. Both Li(4)-O(6) bond lengths are 2.19 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form NbO6 octahedra that share corners with two equivalent Sb(2)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-58°. The Nb(1)-O(2) bond length is 1.94 Å. The Nb(1)-O(8) bond length is 2.02 Å. Both Nb(1)-O(1) bond lengths are 2.05 Å. Both Nb(1)-O(6) bond lengths are 2.17 Å. In the second Nb site, Nb(2) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form NbO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Sb(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Sb(2)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-57°. The Nb(2)-O(12) bond length is 1.92 Å. The Nb(2)-O(7) bond length is 2.28 Å. Both Nb(2)-O(11) bond lengths are 1.94 Å. Both Nb(2)-O(9) bond lengths are 2.17 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) 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 Nb(2)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 Nb(1)O6 octahedra, edges with four equivalent Sb(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. The Fe(1)-O(3) bond length is 1.93 Å. The Fe(1)-O(4) bond length is 1.98 Å. Both Fe(1)-O(11) bond lengths are 2.18 Å. Both Fe(1)-O(6) bond lengths are 2.12 Å. In the second Fe site, Fe(2) 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 distorted FeO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Nb(2)O6 octahedra, edges with two equivalent Fe(2)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 range from 51-58°. The Fe(2)-O(1) bond length is 2.33 Å. The Fe(2)-O(10) bond length is 2.09 Å. The Fe(2)-O(12) bond length is 2.19 Å. The Fe(2)-O(5) bond length is 2.08 Å. The Fe(2)-O(8) bond length is 2.15 Å. The Fe(2)-O(9) bond length is 2.25 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 distorted SbO6 octahedra that share corners with two equivalent Nb(2)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 Nb(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Sb(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-57°. The Sb(1)-O(11) bond length is 2.50 Å. The Sb(1)-O(2) bond length is 2.46 Å. The Sb(1)-O(3) bond length is 2.24 Å. The Sb(1)-O(4) bond length is 2.18 Å. The Sb(1)-O(6) bond length is 2.13 Å. The Sb(1)-O(7) bond length is 2.16 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 Nb(1)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Nb(2)O6 octahedra, edges with four equivalent Fe(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. The Sb(2)-O(10) bond length is 1.99 Å. The Sb(2)-O(5) bond length is 1.99 Å. Both Sb(2)-O(1) bond lengths are 2.08 Å. Both Sb(2)-O(9) bond lengths are 2.02 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 Nb(1), one Fe(2), and one Sb(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(4), one Nb(1), and two equivalent Sb(1) atoms. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(1), and two equivalent Sb(1) atoms. In the fourth O site, O(4) is bonded to one Li(3), one Fe(1), 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(2), and one Sb(2) atom to form OLiFe2Sb tetrahedra that share corners with two equivalent O(12)LiNbFe2 tetrahedra, corners with three equivalent O(10)LiFe2Sb tetrahedra, and corners with four equivalent O(9)LiNbFeSb trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(4), one Nb(1), one Fe(1), and one Sb(1) atom to form OLiNbFeSb tetrahedra that share  a cornercorner with one O(10)LiFe2Sb tetrahedra,  a cornercorner with one O(6)LiNbFeSb tetrahedra, corners with two equivalent O(4)LiFeSb2 tetrahedra, and  an edgeedge with one O(6)LiNbFeSb tetrahedra. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(2), one Nb(2), and two equivalent Sb(1) atoms. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(3), one Nb(1), and two equivalent Fe(2) atoms. In the ninth O site, O(9) is bonded to one Li(1), one Nb(2), one Fe(2), and one Sb(2) atom to form distorted OLiNbFeSb trigonal pyramids that share  a cornercorner with one O(12)LiNbFe2 tetrahedra, corners with two equivalent O(5)LiFe2Sb tetrahedra,  a cornercorner with one O(9)LiNbFeSb trigonal pyramid,  an edgeedge with one O(10)LiFe2Sb tetrahedra,  an edgeedge with one O(12)LiNbFe2 tetrahedra, and  an edgeedge with one O(9)LiNbFeSb trigonal pyramid. In the tenth O site, O(10) is bonded to one Li(4), two equivalent Fe(2), and one Sb(2) atom to form distorted OLiFe2Sb tetrahedra that share corners with two equivalent O(6)LiNbFeSb tetrahedra, corners with three equivalent O(5)LiFe2Sb tetrahedra,  an edgeedge with one O(12)LiNbFe2 tetrahedra, and edges with two equivalent O(9)LiNbFeSb trigonal pyramids. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Nb(2), one Fe(1), and one Sb(1) atom. In the twelfth O site, O(12) is bonded to one Li(1), one Nb(2), and two equivalent Fe(2) atoms to form distorted OLiNbFe2 tetrahedra that share corners with two equivalent O(5)LiFe2Sb tetrahedra, corners with two equivalent O(9)LiNbFeSb trigonal pyramids,  an edgeedge with one O(10)LiFe2Sb tetrahedra, and edges with two equivalent O(9)LiNbFeSb trigonal pyramids.