Li3Ni5OF11 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one F(1), one F(10), one F(11), one F(2), one F(5), and one F(8) atom. In the second Li site, Li(2) is bonded to one F(1), one F(2), one F(4), one F(7), one F(8), and one F(9) atom to form distorted LiF6 octahedra that share  a cornercorner with one Ni(3)F6 octahedra, corners with two equivalent Ni(1)OF5 octahedra, corners with three equivalent Ni(2)OF5 octahedra,  an edgeedge with one Ni(5)OF5 octahedra, edges with two equivalent Ni(4)F6 octahedra, and  a faceface with one Ni(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 46-61°. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(1), one F(10), one F(11), one F(3), one F(5), and one F(6) atom. There are five inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one F(1), one F(2), one F(4), one F(7), and one F(9) atom to form NiOF5 octahedra that share corners with two equivalent Li(2)F6 octahedra, corners with three equivalent Ni(4)F6 octahedra, corners with three equivalent Ni(5)OF5 octahedra, edges with two equivalent Ni(2)OF5 octahedra, and  a faceface with one Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-61°. In the second Ni site, Ni(2) is bonded to one O(1), one F(3), one F(4), one F(6), one F(7), and one F(9) atom to form NiOF5 octahedra that share  a cornercorner with one Ni(4)F6 octahedra, corners with two equivalent Ni(5)OF5 octahedra, corners with three equivalent Li(2)F6 octahedra,  an edgeedge with one Ni(3)F6 octahedra, edges with two equivalent Ni(1)OF5 octahedra, and  a faceface with one Ni(5)OF5 octahedra. The corner-sharing octahedral tilt angles range from 46-59°. In the third Ni site, Ni(3) is bonded to one F(10), one F(11), one F(3), one F(5), one F(6), and one F(8) atom to form NiF6 octahedra that share  a cornercorner with one Li(2)F6 octahedra, corners with three equivalent Ni(4)F6 octahedra, corners with three equivalent Ni(5)OF5 octahedra, and  an edgeedge with one Ni(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-60°. In the fourth Ni site, Ni(4) is bonded to one F(1), one F(11), one F(2), one F(5), one F(8), and one F(9) atom to form NiF6 octahedra that share  a cornercorner with one Ni(2)OF5 octahedra, corners with three equivalent Ni(3)F6 octahedra, corners with three equivalent Ni(1)OF5 octahedra, and edges with two equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-55°. In the fifth Ni site, Ni(5) is bonded to one O(1), one F(10), one F(3), one F(4), one F(6), and one F(7) atom to form NiOF5 octahedra that share corners with two equivalent Ni(2)OF5 octahedra, corners with three equivalent Ni(3)F6 octahedra, corners with three equivalent Ni(1)OF5 octahedra,  an edgeedge with one Li(2)F6 octahedra, and  a faceface with one Ni(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-59°. O(1) is bonded to one Li(3), one Ni(1), one Ni(2), and one Ni(5) atom to form distorted OLiNi3 trigonal pyramids that share  a cornercorner with one F(11)Li2Ni2 trigonal pyramid,  a cornercorner with one F(2)Li2Ni2 trigonal pyramid, corners with three equivalent F(4)LiNi3 trigonal pyramids, corners with three equivalent F(6)LiNi3 trigonal pyramids, and  an edgeedge with one F(10)Li2Ni2 trigonal pyramid. There are eleven inequivalent F sites. In the first F site, F(1) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one Ni(1), and one Ni(4) atom. In the second F site, F(2) is bonded to one Li(1), one Li(2), one Ni(1), and one Ni(4) atom to form distorted FLi2Ni2 trigonal pyramids that share  a cornercorner with one O(1)LiNi3 trigonal pyramid,  a cornercorner with one F(10)Li2Ni2 trigonal pyramid,  a cornercorner with one F(8)Li2Ni2 trigonal pyramid, corners with two equivalent F(4)LiNi3 trigonal pyramids,  an edgeedge with one F(11)Li2Ni2 trigonal pyramid, and  an edgeedge with one F(8)Li2Ni2 trigonal pyramid. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Li(3), one Ni(2), one Ni(3), and one Ni(5) atom. In the fourth F site, F(4) is bonded to one Li(2), one Ni(1), one Ni(2), and one Ni(5) atom to form distorted FLiNi3 trigonal pyramids that share  a cornercorner with one F(10)Li2Ni2 trigonal pyramid,  a cornercorner with one F(8)Li2Ni2 trigonal pyramid, corners with two equivalent F(2)Li2Ni2 trigonal pyramids, corners with two equivalent F(6)LiNi3 trigonal pyramids, and corners with three equivalent O(1)LiNi3 trigonal pyramids. In the fifth F site, F(5) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Ni(3), and one Ni(4) atom. In the sixth F site, F(6) is bonded to one Li(3), one Ni(2), one Ni(3), and one Ni(5) atom to form distorted FLiNi3 trigonal pyramids that share  a cornercorner with one F(10)Li2Ni2 trigonal pyramid,  a cornercorner with one F(8)Li2Ni2 trigonal pyramid, corners with two equivalent F(11)Li2Ni2 trigonal pyramids, corners with two equivalent F(4)LiNi3 trigonal pyramids, corners with three equivalent O(1)LiNi3 trigonal pyramids, and  an edgeedge with one F(10)Li2Ni2 trigonal pyramid. In the seventh F site, F(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Ni(1), one Ni(2), and one Ni(5) atom. In the eighth F site, F(8) is bonded to one Li(1), one Li(2), one Ni(3), and one Ni(4) atom to form distorted FLi2Ni2 trigonal pyramids that share  a cornercorner with one F(11)Li2Ni2 trigonal pyramid,  a cornercorner with one F(2)Li2Ni2 trigonal pyramid,  a cornercorner with one F(4)LiNi3 trigonal pyramid,  a cornercorner with one F(6)LiNi3 trigonal pyramid,  an edgeedge with one F(10)Li2Ni2 trigonal pyramid,  an edgeedge with one F(11)Li2Ni2 trigonal pyramid, and  an edgeedge with one F(2)Li2Ni2 trigonal pyramid. In the ninth F site, F(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ni(1), one Ni(2), and one Ni(4) atom. In the tenth F site, F(10) is bonded to one Li(1), one Li(3), one Ni(3), and one Ni(5) atom to form distorted FLi2Ni2 trigonal pyramids that share  a cornercorner with one F(2)Li2Ni2 trigonal pyramid,  a cornercorner with one F(4)LiNi3 trigonal pyramid,  a cornercorner with one F(6)LiNi3 trigonal pyramid, corners with three equivalent F(11)Li2Ni2 trigonal pyramids,  an edgeedge with one O(1)LiNi3 trigonal pyramid,  an edgeedge with one F(8)Li2Ni2 trigonal pyramid, and  an edgeedge with one F(6)LiNi3 trigonal pyramid. In the eleventh F site, F(11) is bonded to one Li(1), one Li(3), one Ni(3), and one Ni(4) atom to form distorted FLi2Ni2 trigonal pyramids that share  a cornercorner with one O(1)LiNi3 trigonal pyramid,  a cornercorner with one F(8)Li2Ni2 trigonal pyramid, corners with two equivalent F(6)LiNi3 trigonal pyramids, corners with three equivalent F(10)Li2Ni2 trigonal pyramids,  an edgeedge with one F(2)Li2Ni2 trigonal pyramid, and  an edgeedge with one F(8)Li2Ni2 trigonal pyramid.
Li3Ni5OF11 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one F(1), one F(10), one F(11), one F(2), one F(5), and one F(8) atom. The Li(1)-F(1) bond length is 1.94 Å. The Li(1)-F(10) bond length is 1.95 Å. The Li(1)-F(11) bond length is 2.27 Å. The Li(1)-F(2) bond length is 2.15 Å. The Li(1)-F(5) bond length is 1.94 Å. The Li(1)-F(8) bond length is 2.27 Å. In the second Li site, Li(2) is bonded to one F(1), one F(2), one F(4), one F(7), one F(8), and one F(9) atom to form distorted LiF6 octahedra that share  a cornercorner with one Ni(3)F6 octahedra, corners with two equivalent Ni(1)OF5 octahedra, corners with three equivalent Ni(2)OF5 octahedra,  an edgeedge with one Ni(5)OF5 octahedra, edges with two equivalent Ni(4)F6 octahedra, and  a faceface with one Ni(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 46-61°. The Li(2)-F(1) bond length is 2.19 Å. The Li(2)-F(2) bond length is 1.94 Å. The Li(2)-F(4) bond length is 2.27 Å. The Li(2)-F(7) bond length is 1.99 Å. The Li(2)-F(8) bond length is 1.94 Å. The Li(2)-F(9) bond length is 2.14 Å. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(1), one F(10), one F(11), one F(3), one F(5), and one F(6) atom. The Li(3)-O(1) bond length is 1.90 Å. The Li(3)-F(10) bond length is 2.26 Å. The Li(3)-F(11) bond length is 1.95 Å. The Li(3)-F(3) bond length is 1.96 Å. The Li(3)-F(5) bond length is 2.42 Å. The Li(3)-F(6) bond length is 2.32 Å. There are five inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one F(1), one F(2), one F(4), one F(7), and one F(9) atom to form NiOF5 octahedra that share corners with two equivalent Li(2)F6 octahedra, corners with three equivalent Ni(4)F6 octahedra, corners with three equivalent Ni(5)OF5 octahedra, edges with two equivalent Ni(2)OF5 octahedra, and  a faceface with one Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-61°. The Ni(1)-O(1) bond length is 1.92 Å. The Ni(1)-F(1) bond length is 2.08 Å. The Ni(1)-F(2) bond length is 2.02 Å. The Ni(1)-F(4) bond length is 2.14 Å. The Ni(1)-F(7) bond length is 2.03 Å. The Ni(1)-F(9) bond length is 2.14 Å. In the second Ni site, Ni(2) is bonded to one O(1), one F(3), one F(4), one F(6), one F(7), and one F(9) atom to form NiOF5 octahedra that share  a cornercorner with one Ni(4)F6 octahedra, corners with two equivalent Ni(5)OF5 octahedra, corners with three equivalent Li(2)F6 octahedra,  an edgeedge with one Ni(3)F6 octahedra, edges with two equivalent Ni(1)OF5 octahedra, and  a faceface with one Ni(5)OF5 octahedra. The corner-sharing octahedral tilt angles range from 46-59°. The Ni(2)-O(1) bond length is 1.94 Å. The Ni(2)-F(3) bond length is 2.10 Å. The Ni(2)-F(4) bond length is 2.04 Å. The Ni(2)-F(6) bond length is 2.05 Å. The Ni(2)-F(7) bond length is 2.16 Å. The Ni(2)-F(9) bond length is 2.04 Å. In the third Ni site, Ni(3) is bonded to one F(10), one F(11), one F(3), one F(5), one F(6), and one F(8) atom to form NiF6 octahedra that share  a cornercorner with one Li(2)F6 octahedra, corners with three equivalent Ni(4)F6 octahedra, corners with three equivalent Ni(5)OF5 octahedra, and  an edgeedge with one Ni(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-60°. The Ni(3)-F(10) bond length is 2.03 Å. The Ni(3)-F(11) bond length is 2.01 Å. The Ni(3)-F(3) bond length is 2.04 Å. The Ni(3)-F(5) bond length is 2.02 Å. The Ni(3)-F(6) bond length is 2.07 Å. The Ni(3)-F(8) bond length is 2.00 Å. In the fourth Ni site, Ni(4) is bonded to one F(1), one F(11), one F(2), one F(5), one F(8), and one F(9) atom to form NiF6 octahedra that share  a cornercorner with one Ni(2)OF5 octahedra, corners with three equivalent Ni(3)F6 octahedra, corners with three equivalent Ni(1)OF5 octahedra, and edges with two equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-55°. The Ni(4)-F(1) bond length is 2.01 Å. The Ni(4)-F(11) bond length is 2.03 Å. The Ni(4)-F(2) bond length is 2.04 Å. The Ni(4)-F(5) bond length is 2.01 Å. The Ni(4)-F(8) bond length is 2.03 Å. The Ni(4)-F(9) bond length is 2.04 Å. In the fifth Ni site, Ni(5) is bonded to one O(1), one F(10), one F(3), one F(4), one F(6), and one F(7) atom to form NiOF5 octahedra that share corners with two equivalent Ni(2)OF5 octahedra, corners with three equivalent Ni(3)F6 octahedra, corners with three equivalent Ni(1)OF5 octahedra,  an edgeedge with one Li(2)F6 octahedra, and  a faceface with one Ni(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-59°. The Ni(5)-O(1) bond length is 1.95 Å. The Ni(5)-F(10) bond length is 2.02 Å. The Ni(5)-F(3) bond length is 2.19 Å. The Ni(5)-F(4) bond length is 2.02 Å. The Ni(5)-F(6) bond length is 2.06 Å. The Ni(5)-F(7) bond length is 2.13 Å. O(1) is bonded to one Li(3), one Ni(1), one Ni(2), and one Ni(5) atom to form distorted OLiNi3 trigonal pyramids that share  a cornercorner with one F(11)Li2Ni2 trigonal pyramid,  a cornercorner with one F(2)Li2Ni2 trigonal pyramid, corners with three equivalent F(4)LiNi3 trigonal pyramids, corners with three equivalent F(6)LiNi3 trigonal pyramids, and  an edgeedge with one F(10)Li2Ni2 trigonal pyramid. There are eleven inequivalent F sites. In the first F site, F(1) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one Ni(1), and one Ni(4) atom. In the second F site, F(2) is bonded to one Li(1), one Li(2), one Ni(1), and one Ni(4) atom to form distorted FLi2Ni2 trigonal pyramids that share  a cornercorner with one O(1)LiNi3 trigonal pyramid,  a cornercorner with one F(10)Li2Ni2 trigonal pyramid,  a cornercorner with one F(8)Li2Ni2 trigonal pyramid, corners with two equivalent F(4)LiNi3 trigonal pyramids,  an edgeedge with one F(11)Li2Ni2 trigonal pyramid, and  an edgeedge with one F(8)Li2Ni2 trigonal pyramid. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Li(3), one Ni(2), one Ni(3), and one Ni(5) atom. In the fourth F site, F(4) is bonded to one Li(2), one Ni(1), one Ni(2), and one Ni(5) atom to form distorted FLiNi3 trigonal pyramids that share  a cornercorner with one F(10)Li2Ni2 trigonal pyramid,  a cornercorner with one F(8)Li2Ni2 trigonal pyramid, corners with two equivalent F(2)Li2Ni2 trigonal pyramids, corners with two equivalent F(6)LiNi3 trigonal pyramids, and corners with three equivalent O(1)LiNi3 trigonal pyramids. In the fifth F site, F(5) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Ni(3), and one Ni(4) atom. In the sixth F site, F(6) is bonded to one Li(3), one Ni(2), one Ni(3), and one Ni(5) atom to form distorted FLiNi3 trigonal pyramids that share  a cornercorner with one F(10)Li2Ni2 trigonal pyramid,  a cornercorner with one F(8)Li2Ni2 trigonal pyramid, corners with two equivalent F(11)Li2Ni2 trigonal pyramids, corners with two equivalent F(4)LiNi3 trigonal pyramids, corners with three equivalent O(1)LiNi3 trigonal pyramids, and  an edgeedge with one F(10)Li2Ni2 trigonal pyramid. In the seventh F site, F(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Ni(1), one Ni(2), and one Ni(5) atom. In the eighth F site, F(8) is bonded to one Li(1), one Li(2), one Ni(3), and one Ni(4) atom to form distorted FLi2Ni2 trigonal pyramids that share  a cornercorner with one F(11)Li2Ni2 trigonal pyramid,  a cornercorner with one F(2)Li2Ni2 trigonal pyramid,  a cornercorner with one F(4)LiNi3 trigonal pyramid,  a cornercorner with one F(6)LiNi3 trigonal pyramid,  an edgeedge with one F(10)Li2Ni2 trigonal pyramid,  an edgeedge with one F(11)Li2Ni2 trigonal pyramid, and  an edgeedge with one F(2)Li2Ni2 trigonal pyramid. In the ninth F site, F(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ni(1), one Ni(2), and one Ni(4) atom. In the tenth F site, F(10) is bonded to one Li(1), one Li(3), one Ni(3), and one Ni(5) atom to form distorted FLi2Ni2 trigonal pyramids that share  a cornercorner with one F(2)Li2Ni2 trigonal pyramid,  a cornercorner with one F(4)LiNi3 trigonal pyramid,  a cornercorner with one F(6)LiNi3 trigonal pyramid, corners with three equivalent F(11)Li2Ni2 trigonal pyramids,  an edgeedge with one O(1)LiNi3 trigonal pyramid,  an edgeedge with one F(8)Li2Ni2 trigonal pyramid, and  an edgeedge with one F(6)LiNi3 trigonal pyramid. In the eleventh F site, F(11) is bonded to one Li(1), one Li(3), one Ni(3), and one Ni(4) atom to form distorted FLi2Ni2 trigonal pyramids that share  a cornercorner with one O(1)LiNi3 trigonal pyramid,  a cornercorner with one F(8)Li2Ni2 trigonal pyramid, corners with two equivalent F(6)LiNi3 trigonal pyramids, corners with three equivalent F(10)Li2Ni2 trigonal pyramids,  an edgeedge with one F(2)Li2Ni2 trigonal pyramid, and  an edgeedge with one F(8)Li2Ni2 trigonal pyramid.