Li4Nb3Fe2Ni3O16 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 Nb(1)O6 octahedra,  a cornercorner with one Nb(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Nb(3)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(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 Nb(3)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra,  an edgeedge with one Nb(2)O6 octahedra, and  an edgeedge with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-73°. 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 Nb(1)O6 octahedra,  a cornercorner with one Nb(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  an edgeedge with one Nb(3)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, and  an edgeedge with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-65°. 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 Nb(3)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, and corners with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-63°. There are three inequivalent Nb sites. In the first Nb site, Nb(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 NbO6 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 Nb(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. In the second Nb site, Nb(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 NbO6 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 Nb(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 51-53°. In the third Nb site, Nb(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 NbO6 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 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 Nb(1)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Nb(3)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, and  an edgeedge with one Ni(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 Nb(1)O6 octahedra, edges with two equivalent Nb(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 distorted 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 Nb(3)O6 octahedra, edges with two equivalent Ni(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 Nb(3)O6 octahedra, edges with two equivalent Ni(2)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 Nb(3), one Fe(1), and one Ni(2) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Nb(1), one Nb(2), and one Fe(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Nb(1), one Nb(2), and one Ni(1) atom. In the fourth O site, O(4) is bonded to one Li(3), one Nb(1), one Nb(2), and one Ni(1) atom to form distorted corner-sharing OLiNb2Ni tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one Nb(3), one Ni(2), and one Ni(3) atom to form distorted corner-sharing OLiNbNi2 tetrahedra. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(3), one Nb(3), one Fe(1), and one Ni(3) atom. In the seventh O site, O(7) is bonded to one Li(4), one Nb(1), one Fe(1), and one Ni(1) atom to form distorted OLiNbFeNi tetrahedra that share  a cornercorner with one O(8)LiNbFeNi tetrahedra, corners with two equivalent O(4)LiNb2Ni tetrahedra, and  an edgeedge with one O(8)LiNbFeNi tetrahedra. In the eighth O site, O(8) is bonded to one Li(4), one Nb(2), one Fe(1), and one Ni(1) atom to form OLiNbFeNi tetrahedra that share  a cornercorner with one O(7)LiNbFeNi tetrahedra, corners with two equivalent O(4)LiNb2Ni tetrahedra, and  an edgeedge with one O(7)LiNbFeNi tetrahedra. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Nb(1), one Nb(2), and one Fe(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 Nb(3), one Fe(2), and one Ni(2) atom. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Li(1), one Nb(3), one Fe(2), and one Ni(3) atom. In the thirteenth O site, O(13) is bonded in a rectangular see-saw-like geometry to one Li(4), one Nb(3), one Ni(2), and one Ni(3) atom. In the fourteenth O site, O(14) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Nb(1), one Fe(2), and one Ni(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 tetrahedra. In the sixteenth O site, O(16) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Nb(2), one Fe(2), and one Ni(1) atom.
Li4Nb3Fe2Ni3O16 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 Nb(1)O6 octahedra,  a cornercorner with one Nb(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Nb(3)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(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 2.00 Å. The Li(1)-O(12) bond length is 1.98 Å. The Li(1)-O(15) bond length is 1.98 Å. The Li(1)-O(3) bond length is 2.10 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 Nb(3)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra,  an edgeedge with one Nb(2)O6 octahedra, and  an edgeedge with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-73°. The Li(2)-O(14) bond length is 1.96 Å. The Li(2)-O(16) bond length is 1.98 Å. The Li(2)-O(5) bond length is 1.80 Å. The Li(2)-O(9) bond length is 2.23 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 Nb(1)O6 octahedra,  a cornercorner with one Nb(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  an edgeedge with one Nb(3)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, and  an edgeedge with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-65°. The Li(3)-O(1) bond length is 2.04 Å. The Li(3)-O(10) bond length is 1.89 Å. The Li(3)-O(4) bond length is 1.83 Å. The Li(3)-O(6) bond length is 2.01 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 Nb(3)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, and corners with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-63°. The Li(4)-O(13) bond length is 1.97 Å. The Li(4)-O(2) bond length is 2.06 Å. The Li(4)-O(7) bond length is 2.06 Å. The Li(4)-O(8) bond length is 2.04 Å. There are three inequivalent Nb sites. In the first Nb site, Nb(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 NbO6 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 Nb(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. The Nb(1)-O(14) bond length is 2.02 Å. The Nb(1)-O(2) bond length is 2.03 Å. The Nb(1)-O(3) bond length is 2.03 Å. The Nb(1)-O(4) bond length is 2.03 Å. The Nb(1)-O(7) bond length is 1.97 Å. The Nb(1)-O(9) bond length is 2.03 Å. In the second Nb site, Nb(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 NbO6 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 Nb(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 51-53°. The Nb(2)-O(16) bond length is 2.02 Å. The Nb(2)-O(2) bond length is 2.05 Å. The Nb(2)-O(3) bond length is 2.03 Å. The Nb(2)-O(4) bond length is 2.02 Å. The Nb(2)-O(8) bond length is 1.96 Å. The Nb(2)-O(9) bond length is 2.02 Å. In the third Nb site, Nb(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 NbO6 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 Nb(3)-O(1) bond length is 2.02 Å. The Nb(3)-O(11) bond length is 2.01 Å. The Nb(3)-O(12) bond length is 2.00 Å. The Nb(3)-O(13) bond length is 2.03 Å. The Nb(3)-O(5) bond length is 2.03 Å. The Nb(3)-O(6) bond length is 2.06 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 2.00 Å. The Fe(1)-O(10) bond length is 1.92 Å. The Fe(1)-O(2) bond length is 2.40 Å. The Fe(1)-O(6) bond length is 1.99 Å. The Fe(1)-O(7) bond length is 2.22 Å. The Fe(1)-O(8) bond length is 2.18 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 Nb(1)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Nb(3)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, and  an edgeedge with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. The Fe(2)-O(11) bond length is 2.04 Å. The Fe(2)-O(12) bond length is 2.05 Å. The Fe(2)-O(14) bond length is 2.07 Å. The Fe(2)-O(15) bond length is 1.96 Å. The Fe(2)-O(16) bond length is 2.07 Å. The Fe(2)-O(9) bond length is 2.41 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 Nb(1)O6 octahedra, edges with two equivalent Nb(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 2.13 Å. The Ni(1)-O(16) bond length is 2.15 Å. The Ni(1)-O(3) bond length is 2.10 Å. The Ni(1)-O(4) bond length is 2.06 Å. The Ni(1)-O(7) bond length is 2.11 Å. The Ni(1)-O(8) bond length is 2.11 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 distorted 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 Nb(3)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The Ni(2)-O(1) bond length is 2.30 Å. The Ni(2)-O(10) bond length is 1.95 Å. The Ni(2)-O(11) bond length is 2.22 Å. The Ni(2)-O(13) bond length is 1.92 Å. The Ni(2)-O(15) bond length is 1.94 Å. The Ni(2)-O(5) bond length is 1.90 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 Nb(3)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The Ni(3)-O(10) bond length is 2.12 Å. The Ni(3)-O(12) bond length is 2.17 Å. The Ni(3)-O(13) bond length is 2.07 Å. The Ni(3)-O(15) bond length is 2.08 Å. The Ni(3)-O(5) bond length is 2.06 Å. The Ni(3)-O(6) bond length is 2.17 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 Nb(3), one Fe(1), and one Ni(2) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Nb(1), one Nb(2), and one Fe(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Nb(1), one Nb(2), and one Ni(1) atom. In the fourth O site, O(4) is bonded to one Li(3), one Nb(1), one Nb(2), and one Ni(1) atom to form distorted corner-sharing OLiNb2Ni tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one Nb(3), one Ni(2), and one Ni(3) atom to form distorted corner-sharing OLiNbNi2 tetrahedra. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(3), one Nb(3), one Fe(1), and one Ni(3) atom. In the seventh O site, O(7) is bonded to one Li(4), one Nb(1), one Fe(1), and one Ni(1) atom to form distorted OLiNbFeNi tetrahedra that share  a cornercorner with one O(8)LiNbFeNi tetrahedra, corners with two equivalent O(4)LiNb2Ni tetrahedra, and  an edgeedge with one O(8)LiNbFeNi tetrahedra. In the eighth O site, O(8) is bonded to one Li(4), one Nb(2), one Fe(1), and one Ni(1) atom to form OLiNbFeNi tetrahedra that share  a cornercorner with one O(7)LiNbFeNi tetrahedra, corners with two equivalent O(4)LiNb2Ni tetrahedra, and  an edgeedge with one O(7)LiNbFeNi tetrahedra. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Nb(1), one Nb(2), and one Fe(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 Nb(3), one Fe(2), and one Ni(2) atom. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Li(1), one Nb(3), one Fe(2), and one Ni(3) atom. In the thirteenth O site, O(13) is bonded in a rectangular see-saw-like geometry to one Li(4), one Nb(3), one Ni(2), and one Ni(3) atom. In the fourteenth O site, O(14) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Nb(1), one Fe(2), and one Ni(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 tetrahedra. In the sixteenth O site, O(16) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Nb(2), one Fe(2), and one Ni(1) atom.