Li3Ni3OF7 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(5), and two equivalent F(4) atoms to form LiF4 tetrahedra that share corners with three equivalent Li(3)F6 octahedra, corners with three equivalent Ni(2)OF5 octahedra, and corners with six equivalent Ni(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. In the second Li site, Li(2) is bonded to one O(1), one F(2), and two equivalent F(3) atoms to form LiOF3 tetrahedra that share corners with three equivalent Li(3)F6 octahedra, corners with three equivalent Ni(2)OF5 octahedra, and corners with six equivalent Ni(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 54-59°. In the third Li site, Li(3) is bonded to one F(2), one F(5), two equivalent F(3), and two equivalent F(4) atoms to form LiF6 octahedra that share corners with three equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(2)OF3 tetrahedra, edges with two equivalent Ni(2)OF5 octahedra, and edges with four equivalent Ni(1)OF5 octahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form NiOF5 octahedra that share corners with three equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(2)OF3 tetrahedra, edges with two equivalent Li(3)F6 octahedra, edges with two equivalent Ni(1)OF5 octahedra, and edges with two equivalent Ni(2)OF5 octahedra. In the second Ni site, Ni(2) is bonded to one O(1), one F(1), two equivalent F(3), and two equivalent F(4) atoms to form NiOF5 octahedra that share corners with three equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(2)OF3 tetrahedra, edges with two equivalent Li(3)F6 octahedra, and edges with four equivalent Ni(1)OF5 octahedra. O(1) is bonded to one Li(2), one Ni(2), and two equivalent Ni(1) atoms to form distorted OLiNi3 trigonal pyramids that share corners with two equivalent F(5)Li2Ni2 trigonal pyramids, corners with three equivalent F(1)LiNi3 trigonal pyramids, and corners with four equivalent F(4)Li2Ni2 trigonal pyramids. There are five inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), one Ni(2), and two equivalent Ni(1) atoms to form distorted FLiNi3 trigonal pyramids that share  a cornercorner with one F(5)Li2Ni2 trigonal pyramid, corners with two equivalent F(4)Li2Ni2 trigonal pyramids, corners with three equivalent O(1)LiNi3 trigonal pyramids,  an edgeedge with one F(5)Li2Ni2 trigonal pyramid, and edges with two equivalent F(4)Li2Ni2 trigonal pyramids. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), and two equivalent Ni(1) atoms. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Ni(1), and one Ni(2) atom. In the fourth F site, F(4) is bonded to one Li(1), one Li(3), one Ni(1), and one Ni(2) atom to form distorted FLi2Ni2 trigonal pyramids that share  a cornercorner with one F(4)Li2Ni2 trigonal pyramid,  a cornercorner with one F(5)Li2Ni2 trigonal pyramid,  a cornercorner with one F(1)LiNi3 trigonal pyramid, corners with two equivalent O(1)LiNi3 trigonal pyramids,  an edgeedge with one F(4)Li2Ni2 trigonal pyramid,  an edgeedge with one F(5)Li2Ni2 trigonal pyramid, and  an edgeedge with one F(1)LiNi3 trigonal pyramid. In the fifth F site, F(5) is bonded to one Li(1), one Li(3), and two equivalent Ni(1) atoms to form distorted FLi2Ni2 trigonal pyramids that share  a cornercorner with one F(1)LiNi3 trigonal pyramid, corners with two equivalent O(1)LiNi3 trigonal pyramids, corners with two equivalent F(4)Li2Ni2 trigonal pyramids,  an edgeedge with one F(1)LiNi3 trigonal pyramid, and edges with two equivalent F(4)Li2Ni2 trigonal pyramids.
Li3Ni3OF7 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(5), and two equivalent F(4) atoms to form LiF4 tetrahedra that share corners with three equivalent Li(3)F6 octahedra, corners with three equivalent Ni(2)OF5 octahedra, and corners with six equivalent Ni(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. The Li(1)-F(1) bond length is 2.00 Å. The Li(1)-F(5) bond length is 1.95 Å. Both Li(1)-F(4) bond lengths are 1.95 Å. In the second Li site, Li(2) is bonded to one O(1), one F(2), and two equivalent F(3) atoms to form LiOF3 tetrahedra that share corners with three equivalent Li(3)F6 octahedra, corners with three equivalent Ni(2)OF5 octahedra, and corners with six equivalent Ni(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 54-59°. The Li(2)-O(1) bond length is 1.89 Å. The Li(2)-F(2) bond length is 1.97 Å. Both Li(2)-F(3) bond lengths are 1.97 Å. In the third Li site, Li(3) is bonded to one F(2), one F(5), two equivalent F(3), and two equivalent F(4) atoms to form LiF6 octahedra that share corners with three equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(2)OF3 tetrahedra, edges with two equivalent Ni(2)OF5 octahedra, and edges with four equivalent Ni(1)OF5 octahedra. The Li(3)-F(2) bond length is 2.05 Å. The Li(3)-F(5) bond length is 2.07 Å. Both Li(3)-F(3) bond lengths are 2.05 Å. Both Li(3)-F(4) bond lengths are 2.07 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form NiOF5 octahedra that share corners with three equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(2)OF3 tetrahedra, edges with two equivalent Li(3)F6 octahedra, edges with two equivalent Ni(1)OF5 octahedra, and edges with two equivalent Ni(2)OF5 octahedra. The Ni(1)-O(1) bond length is 1.95 Å. The Ni(1)-F(1) bond length is 2.12 Å. The Ni(1)-F(2) bond length is 2.08 Å. The Ni(1)-F(3) bond length is 2.08 Å. The Ni(1)-F(4) bond length is 2.06 Å. The Ni(1)-F(5) bond length is 2.06 Å. In the second Ni site, Ni(2) is bonded to one O(1), one F(1), two equivalent F(3), and two equivalent F(4) atoms to form NiOF5 octahedra that share corners with three equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(2)OF3 tetrahedra, edges with two equivalent Li(3)F6 octahedra, and edges with four equivalent Ni(1)OF5 octahedra. The Ni(2)-O(1) bond length is 1.94 Å. The Ni(2)-F(1) bond length is 2.11 Å. Both Ni(2)-F(3) bond lengths are 2.08 Å. Both Ni(2)-F(4) bond lengths are 2.06 Å. O(1) is bonded to one Li(2), one Ni(2), and two equivalent Ni(1) atoms to form distorted OLiNi3 trigonal pyramids that share corners with two equivalent F(5)Li2Ni2 trigonal pyramids, corners with three equivalent F(1)LiNi3 trigonal pyramids, and corners with four equivalent F(4)Li2Ni2 trigonal pyramids. There are five inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), one Ni(2), and two equivalent Ni(1) atoms to form distorted FLiNi3 trigonal pyramids that share  a cornercorner with one F(5)Li2Ni2 trigonal pyramid, corners with two equivalent F(4)Li2Ni2 trigonal pyramids, corners with three equivalent O(1)LiNi3 trigonal pyramids,  an edgeedge with one F(5)Li2Ni2 trigonal pyramid, and edges with two equivalent F(4)Li2Ni2 trigonal pyramids. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), and two equivalent Ni(1) atoms. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Ni(1), and one Ni(2) atom. In the fourth F site, F(4) is bonded to one Li(1), one Li(3), one Ni(1), and one Ni(2) atom to form distorted FLi2Ni2 trigonal pyramids that share  a cornercorner with one F(4)Li2Ni2 trigonal pyramid,  a cornercorner with one F(5)Li2Ni2 trigonal pyramid,  a cornercorner with one F(1)LiNi3 trigonal pyramid, corners with two equivalent O(1)LiNi3 trigonal pyramids,  an edgeedge with one F(4)Li2Ni2 trigonal pyramid,  an edgeedge with one F(5)Li2Ni2 trigonal pyramid, and  an edgeedge with one F(1)LiNi3 trigonal pyramid. In the fifth F site, F(5) is bonded to one Li(1), one Li(3), and two equivalent Ni(1) atoms to form distorted FLi2Ni2 trigonal pyramids that share  a cornercorner with one F(1)LiNi3 trigonal pyramid, corners with two equivalent O(1)LiNi3 trigonal pyramids, corners with two equivalent F(4)Li2Ni2 trigonal pyramids,  an edgeedge with one F(1)LiNi3 trigonal pyramid, and edges with two equivalent F(4)Li2Ni2 trigonal pyramids.