Li4Fe2Ni3Te3O16 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 Te(1)O6 octahedra,  a cornercorner with one Te(2)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with two equivalent Te(3)O6 octahedra, and corners with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-69°. 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 Te(3)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Te(1)O6 octahedra, and  an edgeedge with one Te(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-71°. 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 Te(1)O6 octahedra,  a cornercorner with one Te(2)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, and  an edgeedge with one Te(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-65°. 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 Te(3)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Te(1)O6 octahedra, and corners with two equivalent Te(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-65°. 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 distorted FeO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Te(1)O6 octahedra, corners with two equivalent Te(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 Te(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-58°. 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 Te(1)O6 octahedra, edges with two equivalent Te(2)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 42-48°. 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 Te(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 Te(3)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. There are three inequivalent Te sites. In the first Te site, Te(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 TeO6 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 Te(2)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 49-54°. In the second Te site, Te(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 TeO6 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 Te(1)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 57-58°. In the third Te site, Te(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 TeO6 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 Te(3) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(4), one Fe(1), one Te(1), and one Te(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 Te(1), and one Te(2) atom. In the fourth O site, O(4) is bonded to one Li(3), one Ni(1), one Te(1), and one Te(2) atom to form distorted corner-sharing OLiNiTe2 tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one Ni(2), one Ni(3), and one Te(3) atom to form distorted OLiNi2Te tetrahedra that share corners with two equivalent O(12)LiFeNiTe trigonal pyramids and corners with three equivalent O(13)LiNi2Te trigonal pyramids. 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 Te(3) atom. In the seventh O site, O(7) is bonded to one Li(4), one Fe(1), one Ni(1), and one Te(1) atom to form distorted OLiFeNiTe tetrahedra that share  a cornercorner with one O(8)LiFeNiTe tetrahedra, corners with two equivalent O(4)LiNiTe2 tetrahedra,  a cornercorner with one O(13)LiNi2Te trigonal pyramid, and  an edgeedge with one O(8)LiFeNiTe tetrahedra. In the eighth O site, O(8) is bonded to one Li(4), one Fe(1), one Ni(1), and one Te(2) atom to form OLiFeNiTe tetrahedra that share  a cornercorner with one O(7)LiFeNiTe tetrahedra, corners with two equivalent O(4)LiNiTe2 tetrahedra,  a cornercorner with one O(13)LiNi2Te trigonal pyramid, and  an edgeedge with one O(7)LiFeNiTe tetrahedra. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(2), one Te(1), and one Te(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 Te(3) atom. In the twelfth O site, O(12) is bonded to one Li(1), one Fe(2), one Ni(3), and one Te(3) atom to form a mixture of distorted corner and edge-sharing OLiFeNiTe trigonal pyramids. In the thirteenth O site, O(13) is bonded to one Li(4), one Ni(2), one Ni(3), and one Te(3) atom to form distorted OLiNi2Te trigonal pyramids that share  a cornercorner with one O(7)LiFeNiTe tetrahedra,  a cornercorner with one O(8)LiFeNiTe tetrahedra, corners with three equivalent O(5)LiNi2Te tetrahedra, and  an edgeedge with one O(12)LiFeNiTe trigonal pyramid. 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 Te(1) atom. In the fifteenth O site, O(15) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(2), one Ni(2), and one Ni(3) atom. In the sixteenth O site, O(16) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(2), one Ni(1), and one Te(2) atom.
Li4Fe2Ni3Te3O16 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 Te(1)O6 octahedra,  a cornercorner with one Te(2)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with two equivalent Te(3)O6 octahedra, and corners with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-69°. The Li(1)-O(11) bond length is 2.08 Å. The Li(1)-O(12) bond length is 2.03 Å. The Li(1)-O(15) bond length is 1.92 Å. The Li(1)-O(3) bond length is 2.19 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 Te(3)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Te(1)O6 octahedra, and  an edgeedge with one Te(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-71°. The Li(2)-O(14) bond length is 1.99 Å. The Li(2)-O(16) bond length is 1.94 Å. The Li(2)-O(5) bond length is 1.79 Å. The Li(2)-O(9) bond length is 2.16 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 Te(1)O6 octahedra,  a cornercorner with one Te(2)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, and  an edgeedge with one Te(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-65°. The Li(3)-O(1) bond length is 1.98 Å. The Li(3)-O(10) bond length is 1.86 Å. The Li(3)-O(4) bond length is 1.83 Å. The Li(3)-O(6) bond length is 2.05 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 Te(3)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Te(1)O6 octahedra, and corners with two equivalent Te(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-65°. The Li(4)-O(13) bond length is 1.96 Å. The Li(4)-O(2) bond length is 2.09 Å. The Li(4)-O(7) bond length is 2.11 Å. The Li(4)-O(8) bond length is 2.01 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 2.12 Å. The Fe(1)-O(10) bond length is 1.85 Å. The Fe(1)-O(2) bond length is 2.42 Å. The Fe(1)-O(6) bond length is 2.10 Å. The Fe(1)-O(7) bond length is 2.28 Å. The Fe(1)-O(8) bond length is 2.15 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 distorted FeO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Te(1)O6 octahedra, corners with two equivalent Te(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 Te(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-58°. The Fe(2)-O(11) bond length is 2.16 Å. The Fe(2)-O(12) bond length is 2.10 Å. The Fe(2)-O(14) bond length is 2.25 Å. The Fe(2)-O(15) bond length is 1.90 Å. The Fe(2)-O(16) bond length is 1.97 Å. The Fe(2)-O(9) bond length is 2.47 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 Te(1)O6 octahedra, edges with two equivalent Te(2)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 42-48°. The Ni(1)-O(14) bond length is 2.20 Å. The Ni(1)-O(16) bond length is 2.09 Å. The Ni(1)-O(3) bond length is 2.08 Å. The Ni(1)-O(4) bond length is 2.06 Å. The Ni(1)-O(7) bond length is 2.12 Å. The Ni(1)-O(8) bond length is 2.10 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 Te(3)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The Ni(2)-O(1) bond length is 2.19 Å. The Ni(2)-O(10) bond length is 2.12 Å. The Ni(2)-O(11) bond length is 2.18 Å. The Ni(2)-O(13) bond length is 2.09 Å. The Ni(2)-O(15) bond length is 2.06 Å. The Ni(2)-O(5) bond length is 2.07 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 Te(3)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The Ni(3)-O(10) bond length is 2.11 Å. The Ni(3)-O(12) bond length is 2.15 Å. The Ni(3)-O(13) bond length is 2.09 Å. The Ni(3)-O(15) bond length is 2.08 Å. The Ni(3)-O(5) bond length is 2.07 Å. The Ni(3)-O(6) bond length is 2.17 Å. There are three inequivalent Te sites. In the first Te site, Te(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 TeO6 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 Te(2)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 49-54°. The Te(1)-O(14) bond length is 1.96 Å. The Te(1)-O(2) bond length is 1.98 Å. The Te(1)-O(3) bond length is 1.98 Å. The Te(1)-O(4) bond length is 1.96 Å. The Te(1)-O(7) bond length is 1.95 Å. The Te(1)-O(9) bond length is 1.96 Å. In the second Te site, Te(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 TeO6 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 Te(1)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 57-58°. The Te(2)-O(16) bond length is 2.22 Å. The Te(2)-O(2) bond length is 2.22 Å. The Te(2)-O(3) bond length is 2.19 Å. The Te(2)-O(4) bond length is 2.20 Å. The Te(2)-O(8) bond length is 2.05 Å. The Te(2)-O(9) bond length is 2.21 Å. In the third Te site, Te(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 TeO6 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 Te(3)-O(1) bond length is 2.01 Å. The Te(3)-O(11) bond length is 1.98 Å. The Te(3)-O(12) bond length is 1.97 Å. The Te(3)-O(13) bond length is 1.94 Å. The Te(3)-O(5) bond length is 1.93 Å. The Te(3)-O(6) bond length is 2.01 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 Te(3) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(4), one Fe(1), one Te(1), and one Te(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 Te(1), and one Te(2) atom. In the fourth O site, O(4) is bonded to one Li(3), one Ni(1), one Te(1), and one Te(2) atom to form distorted corner-sharing OLiNiTe2 tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one Ni(2), one Ni(3), and one Te(3) atom to form distorted OLiNi2Te tetrahedra that share corners with two equivalent O(12)LiFeNiTe trigonal pyramids and corners with three equivalent O(13)LiNi2Te trigonal pyramids. 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 Te(3) atom. In the seventh O site, O(7) is bonded to one Li(4), one Fe(1), one Ni(1), and one Te(1) atom to form distorted OLiFeNiTe tetrahedra that share  a cornercorner with one O(8)LiFeNiTe tetrahedra, corners with two equivalent O(4)LiNiTe2 tetrahedra,  a cornercorner with one O(13)LiNi2Te trigonal pyramid, and  an edgeedge with one O(8)LiFeNiTe tetrahedra. In the eighth O site, O(8) is bonded to one Li(4), one Fe(1), one Ni(1), and one Te(2) atom to form OLiFeNiTe tetrahedra that share  a cornercorner with one O(7)LiFeNiTe tetrahedra, corners with two equivalent O(4)LiNiTe2 tetrahedra,  a cornercorner with one O(13)LiNi2Te trigonal pyramid, and  an edgeedge with one O(7)LiFeNiTe tetrahedra. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(2), one Te(1), and one Te(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 Te(3) atom. In the twelfth O site, O(12) is bonded to one Li(1), one Fe(2), one Ni(3), and one Te(3) atom to form a mixture of distorted corner and edge-sharing OLiFeNiTe trigonal pyramids. In the thirteenth O site, O(13) is bonded to one Li(4), one Ni(2), one Ni(3), and one Te(3) atom to form distorted OLiNi2Te trigonal pyramids that share  a cornercorner with one O(7)LiFeNiTe tetrahedra,  a cornercorner with one O(8)LiFeNiTe tetrahedra, corners with three equivalent O(5)LiNi2Te tetrahedra, and  an edgeedge with one O(12)LiFeNiTe trigonal pyramid. 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 Te(1) atom. In the fifteenth O site, O(15) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(2), one Ni(2), and one Ni(3) atom. In the sixteenth O site, O(16) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(2), one Ni(1), and one Te(2) atom.