Li4Fe2Ni3Sb3O16 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(12), one O(15), and one O(3) atom to form LiO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Sb(1)O6 octahedra,  a cornercorner with one Sb(2)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with two equivalent Sb(3)O6 octahedra, and corners with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-67°. In the second Li site, Li(2) is bonded to one O(14), one O(16), one O(5), and one O(9) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Sb(3)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Sb(1)O6 octahedra, and  an edgeedge with one Sb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-72°. In the third Li site, Li(3) is bonded to one O(1), one O(10), one O(4), and one O(6) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Sb(1)O6 octahedra,  a cornercorner with one Sb(2)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, and  an edgeedge with one Sb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-67°. In the fourth Li site, Li(4) is bonded to one O(13), one O(2), one O(7), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Sb(3)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Sb(1)O6 octahedra, and corners with two equivalent Sb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-63°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(2), one O(6), one O(7), and one O(8) atom. In the second Fe site, Fe(2) is bonded to one O(11), one O(12), one O(14), one O(15), one O(16), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Sb(1)O6 octahedra, corners with two equivalent Sb(2)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, and  an edgeedge with one Sb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(14), one O(16), one O(3), one O(4), one O(7), and one O(8) atom to form NiO6 octahedra that share corners with two equivalent Fe(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, edges with two equivalent Sb(1)O6 octahedra, edges with two equivalent Sb(2)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 49-50°. In the second Ni site, Ni(2) is bonded to one O(1), one O(10), one O(11), one O(13), one O(15), and one O(5) atom to form NiO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, edges with two equivalent Sb(3)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. In the third Ni site, Ni(3) is bonded to one O(10), one O(12), one O(13), one O(15), one O(5), and one O(6) atom to form NiO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Sb(3)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. There are three inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one O(14), one O(2), one O(3), one O(4), one O(7), and one O(9) atom to form SbO6 octahedra that share corners with two equivalent Fe(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, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Sb(2)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. In the second Sb site, Sb(2) is bonded to one O(16), one O(2), one O(3), one O(4), one O(8), and one O(9) atom to form SbO6 octahedra that share corners with two equivalent Fe(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, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Sb(1)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. In the third Sb site, Sb(3) is bonded to one O(1), one O(11), one O(12), one O(13), one O(5), and one O(6) atom to form SbO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Fe(1), one Ni(2), and one Sb(3) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(4), one Fe(1), one Sb(1), and one Sb(2) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(1), one Sb(1), and one Sb(2) atom. In the fourth O site, O(4) is bonded to one Li(3), one Ni(1), one Sb(1), and one Sb(2) atom to form distorted corner-sharing OLiNiSb2 tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one Ni(2), one Ni(3), and one Sb(3) atom to form distorted corner-sharing OLiNi2Sb tetrahedra. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(3), one Fe(1), one Ni(3), and one Sb(3) atom. In the seventh O site, O(7) is bonded to one Li(4), one Fe(1), one Ni(1), and one Sb(1) atom to form distorted OLiFeNiSb tetrahedra that share  a cornercorner with one O(8)LiFeNiSb tetrahedra, corners with two equivalent O(4)LiNiSb2 tetrahedra, and  an edgeedge with one O(8)LiFeNiSb tetrahedra. In the eighth O site, O(8) is bonded to one Li(4), one Fe(1), one Ni(1), and one Sb(2) atom to form distorted OLiFeNiSb tetrahedra that share  a cornercorner with one O(7)LiFeNiSb tetrahedra, corners with two equivalent O(4)LiNiSb2 tetrahedra, and  an edgeedge with one O(7)LiFeNiSb tetrahedra. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Fe(2), one Sb(1), and one Sb(2) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Fe(1), one Ni(2), and one Ni(3) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(2), one Ni(2), and one Sb(3) atom. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(2), one Ni(3), and one Sb(3) atom. In the thirteenth O site, O(13) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Ni(2), one Ni(3), and one Sb(3) atom. In the fourteenth O site, O(14) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Fe(2), one Ni(1), and one Sb(1) atom. In the fifteenth O site, O(15) is bonded to one Li(1), one Fe(2), one Ni(2), and one Ni(3) atom to form distorted corner-sharing OLiFeNi2 trigonal pyramids. In the sixteenth O site, O(16) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Fe(2), one Ni(1), and one Sb(2) atom.
Li4Fe2Ni3Sb3O16 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(12), one O(15), and one O(3) atom to form LiO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Sb(1)O6 octahedra,  a cornercorner with one Sb(2)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with two equivalent Sb(3)O6 octahedra, and corners with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-67°. The Li(1)-O(11) bond length is 1.99 Å. The Li(1)-O(12) bond length is 1.98 Å. The Li(1)-O(15) bond length is 1.97 Å. The Li(1)-O(3) bond length is 2.12 Å. In the second Li site, Li(2) is bonded to one O(14), one O(16), one O(5), and one O(9) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Sb(3)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Sb(1)O6 octahedra, and  an edgeedge with one Sb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-72°. The Li(2)-O(14) bond length is 1.95 Å. The Li(2)-O(16) bond length is 1.96 Å. The Li(2)-O(5) bond length is 1.79 Å. The Li(2)-O(9) bond length is 2.14 Å. In the third Li site, Li(3) is bonded to one O(1), one O(10), one O(4), and one O(6) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Sb(1)O6 octahedra,  a cornercorner with one Sb(2)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, and  an edgeedge with one Sb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-67°. The Li(3)-O(1) bond length is 1.99 Å. The Li(3)-O(10) bond length is 1.88 Å. The Li(3)-O(4) bond length is 1.82 Å. The Li(3)-O(6) bond length is 1.98 Å. In the fourth Li site, Li(4) is bonded to one O(13), one O(2), one O(7), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Sb(3)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Sb(1)O6 octahedra, and corners with two equivalent Sb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-63°. The Li(4)-O(13) bond length is 1.99 Å. The Li(4)-O(2) bond length is 2.09 Å. The Li(4)-O(7) bond length is 2.02 Å. The Li(4)-O(8) bond length is 1.99 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(2), one O(6), one O(7), and one O(8) atom. The Fe(1)-O(1) bond length is 2.03 Å. The Fe(1)-O(10) bond length is 1.91 Å. The Fe(1)-O(2) bond length is 2.35 Å. The Fe(1)-O(6) bond length is 2.02 Å. The Fe(1)-O(7) bond length is 2.23 Å. The Fe(1)-O(8) bond length is 2.21 Å. In the second Fe site, Fe(2) is bonded to one O(11), one O(12), one O(14), one O(15), one O(16), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Sb(1)O6 octahedra, corners with two equivalent Sb(2)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, and  an edgeedge with one Sb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. The Fe(2)-O(11) bond length is 2.05 Å. The Fe(2)-O(12) bond length is 2.06 Å. The Fe(2)-O(14) bond length is 2.08 Å. The Fe(2)-O(15) bond length is 1.97 Å. The Fe(2)-O(16) bond length is 2.08 Å. The Fe(2)-O(9) bond length is 2.46 Å. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(14), one O(16), one O(3), one O(4), one O(7), and one O(8) atom to form NiO6 octahedra that share corners with two equivalent Fe(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, edges with two equivalent Sb(1)O6 octahedra, edges with two equivalent Sb(2)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 49-50°. The Ni(1)-O(14) bond length is 2.14 Å. The Ni(1)-O(16) bond length is 2.16 Å. The Ni(1)-O(3) bond length is 2.08 Å. The Ni(1)-O(4) bond length is 2.05 Å. The Ni(1)-O(7) bond length is 2.10 Å. The Ni(1)-O(8) bond length is 2.09 Å. In the second Ni site, Ni(2) is bonded to one O(1), one O(10), one O(11), one O(13), one O(15), and one O(5) atom to form NiO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, edges with two equivalent Sb(3)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The Ni(2)-O(1) bond length is 2.23 Å. The Ni(2)-O(10) bond length is 1.96 Å. The Ni(2)-O(11) bond length is 2.19 Å. The Ni(2)-O(13) bond length is 1.94 Å. The Ni(2)-O(15) bond length is 1.93 Å. The Ni(2)-O(5) bond length is 1.93 Å. In the third Ni site, Ni(3) is bonded to one O(10), one O(12), one O(13), one O(15), one O(5), and one O(6) atom to form NiO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Sb(3)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The Ni(3)-O(10) bond length is 2.14 Å. The Ni(3)-O(12) bond length is 2.15 Å. The Ni(3)-O(13) bond length is 2.06 Å. The Ni(3)-O(15) bond length is 2.10 Å. The Ni(3)-O(5) bond length is 2.05 Å. The Ni(3)-O(6) bond length is 2.15 Å. There are three inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one O(14), one O(2), one O(3), one O(4), one O(7), and one O(9) atom to form SbO6 octahedra that share corners with two equivalent Fe(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, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Sb(2)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. The Sb(1)-O(14) bond length is 2.00 Å. The Sb(1)-O(2) bond length is 2.05 Å. The Sb(1)-O(3) bond length is 2.04 Å. The Sb(1)-O(4) bond length is 2.03 Å. The Sb(1)-O(7) bond length is 1.98 Å. The Sb(1)-O(9) bond length is 2.04 Å. In the second Sb site, Sb(2) is bonded to one O(16), one O(2), one O(3), one O(4), one O(8), and one O(9) atom to form SbO6 octahedra that share corners with two equivalent Fe(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, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Sb(1)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. The Sb(2)-O(16) bond length is 1.99 Å. The Sb(2)-O(2) bond length is 2.06 Å. The Sb(2)-O(3) bond length is 2.04 Å. The Sb(2)-O(4) bond length is 2.03 Å. The Sb(2)-O(8) bond length is 1.97 Å. The Sb(2)-O(9) bond length is 2.04 Å. In the third Sb site, Sb(3) is bonded to one O(1), one O(11), one O(12), one O(13), one O(5), and one O(6) atom to form SbO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The Sb(3)-O(1) bond length is 2.04 Å. The Sb(3)-O(11) bond length is 2.03 Å. The Sb(3)-O(12) bond length is 2.02 Å. The Sb(3)-O(13) bond length is 2.01 Å. The Sb(3)-O(5) bond length is 2.00 Å. The Sb(3)-O(6) bond length is 2.04 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Fe(1), one Ni(2), and one Sb(3) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(4), one Fe(1), one Sb(1), and one Sb(2) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(1), one Sb(1), and one Sb(2) atom. In the fourth O site, O(4) is bonded to one Li(3), one Ni(1), one Sb(1), and one Sb(2) atom to form distorted corner-sharing OLiNiSb2 tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one Ni(2), one Ni(3), and one Sb(3) atom to form distorted corner-sharing OLiNi2Sb tetrahedra. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(3), one Fe(1), one Ni(3), and one Sb(3) atom. In the seventh O site, O(7) is bonded to one Li(4), one Fe(1), one Ni(1), and one Sb(1) atom to form distorted OLiFeNiSb tetrahedra that share  a cornercorner with one O(8)LiFeNiSb tetrahedra, corners with two equivalent O(4)LiNiSb2 tetrahedra, and  an edgeedge with one O(8)LiFeNiSb tetrahedra. In the eighth O site, O(8) is bonded to one Li(4), one Fe(1), one Ni(1), and one Sb(2) atom to form distorted OLiFeNiSb tetrahedra that share  a cornercorner with one O(7)LiFeNiSb tetrahedra, corners with two equivalent O(4)LiNiSb2 tetrahedra, and  an edgeedge with one O(7)LiFeNiSb tetrahedra. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Fe(2), one Sb(1), and one Sb(2) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Fe(1), one Ni(2), and one Ni(3) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(2), one Ni(2), and one Sb(3) atom. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(2), one Ni(3), and one Sb(3) atom. In the thirteenth O site, O(13) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Ni(2), one Ni(3), and one Sb(3) atom. In the fourteenth O site, O(14) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Fe(2), one Ni(1), and one Sb(1) atom. In the fifteenth O site, O(15) is bonded to one Li(1), one Fe(2), one Ni(2), and one Ni(3) atom to form distorted corner-sharing OLiFeNi2 trigonal pyramids. In the sixteenth O site, O(16) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Fe(2), one Ni(1), and one Sb(2) atom.