Ni3OF5 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. There are six inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2), one F(10), one F(2), one F(3), one F(6), and one F(7) atom to form NiOF5 octahedra that share corners with two equivalent Ni(5)O2F4 octahedra, corners with two equivalent Ni(4)OF5 octahedra, corners with four equivalent Ni(6)OF5 octahedra,  an edgeedge with one Ni(2)F6 octahedra, and  an edgeedge with one Ni(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the second Ni site, Ni(2) is bonded to one F(1), one F(3), one F(4), one F(5), one F(7), and one F(9) atom to form NiF6 octahedra that share corners with two equivalent Ni(5)O2F4 octahedra, corners with two equivalent Ni(6)OF5 octahedra, corners with four equivalent Ni(4)OF5 octahedra,  an edgeedge with one Ni(1)OF5 octahedra, and  an edgeedge with one Ni(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the third Ni site, Ni(3) is bonded to one O(1), one F(2), one F(4), one F(5), one F(6), and one F(8) atom to form NiOF5 octahedra that share corners with two equivalent Ni(4)OF5 octahedra, corners with two equivalent Ni(6)OF5 octahedra, corners with four equivalent Ni(5)O2F4 octahedra,  an edgeedge with one Ni(2)F6 octahedra, and  an edgeedge with one Ni(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the fourth Ni site, Ni(4) is bonded to one O(1), one F(1), one F(10), one F(3), one F(5), and one F(9) atom to form NiOF5 octahedra that share corners with two equivalent Ni(1)OF5 octahedra, corners with two equivalent Ni(3)OF5 octahedra, corners with four equivalent Ni(2)F6 octahedra,  an edgeedge with one Ni(5)O2F4 octahedra, and  an edgeedge with one Ni(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the fifth Ni site, Ni(5) is bonded to one O(1), one O(2), one F(4), one F(6), one F(8), and one F(9) atom to form NiO2F4 octahedra that share corners with two equivalent Ni(2)F6 octahedra, corners with two equivalent Ni(1)OF5 octahedra, corners with four equivalent Ni(3)OF5 octahedra,  an edgeedge with one Ni(4)OF5 octahedra, and  an edgeedge with one Ni(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the sixth Ni site, Ni(6) is bonded to one O(2), one F(1), one F(10), one F(2), one F(7), and one F(8) atom to form NiOF5 octahedra that share corners with two equivalent Ni(2)F6 octahedra, corners with two equivalent Ni(3)OF5 octahedra, corners with four equivalent Ni(1)OF5 octahedra,  an edgeedge with one Ni(5)O2F4 octahedra, and  an edgeedge with one Ni(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Ni(3), one Ni(4), and one Ni(5) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Ni(1), one Ni(5), and one Ni(6) atom. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Ni(2), one Ni(4), and one Ni(6) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(3), and one Ni(6) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(2), and one Ni(4) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Ni(2), one Ni(3), and one Ni(5) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Ni(2), one Ni(3), and one Ni(4) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(3), and one Ni(5) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(2), and one Ni(6) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Ni(3), one Ni(5), and one Ni(6) atom. In the ninth F site, F(9) is bonded in a distorted trigonal planar geometry to one Ni(2), one Ni(4), and one Ni(5) atom. In the tenth F site, F(10) is bonded in a trigonal planar geometry to one Ni(1), one Ni(4), and one Ni(6) atom.
Ni3OF5 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. There are six inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2), one F(10), one F(2), one F(3), one F(6), and one F(7) atom to form NiOF5 octahedra that share corners with two equivalent Ni(5)O2F4 octahedra, corners with two equivalent Ni(4)OF5 octahedra, corners with four equivalent Ni(6)OF5 octahedra,  an edgeedge with one Ni(2)F6 octahedra, and  an edgeedge with one Ni(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. The Ni(1)-O(2) bond length is 1.95 Å. The Ni(1)-F(10) bond length is 2.04 Å. The Ni(1)-F(2) bond length is 2.04 Å. The Ni(1)-F(3) bond length is 2.03 Å. The Ni(1)-F(6) bond length is 2.04 Å. The Ni(1)-F(7) bond length is 2.04 Å. In the second Ni site, Ni(2) is bonded to one F(1), one F(3), one F(4), one F(5), one F(7), and one F(9) atom to form NiF6 octahedra that share corners with two equivalent Ni(5)O2F4 octahedra, corners with two equivalent Ni(6)OF5 octahedra, corners with four equivalent Ni(4)OF5 octahedra,  an edgeedge with one Ni(1)OF5 octahedra, and  an edgeedge with one Ni(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. The Ni(2)-F(1) bond length is 2.00 Å. The Ni(2)-F(3) bond length is 2.04 Å. The Ni(2)-F(4) bond length is 2.04 Å. The Ni(2)-F(5) bond length is 2.03 Å. The Ni(2)-F(7) bond length is 2.03 Å. The Ni(2)-F(9) bond length is 1.99 Å. In the third Ni site, Ni(3) is bonded to one O(1), one F(2), one F(4), one F(5), one F(6), and one F(8) atom to form NiOF5 octahedra that share corners with two equivalent Ni(4)OF5 octahedra, corners with two equivalent Ni(6)OF5 octahedra, corners with four equivalent Ni(5)O2F4 octahedra,  an edgeedge with one Ni(2)F6 octahedra, and  an edgeedge with one Ni(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. The Ni(3)-O(1) bond length is 1.93 Å. The Ni(3)-F(2) bond length is 2.04 Å. The Ni(3)-F(4) bond length is 2.04 Å. The Ni(3)-F(5) bond length is 2.04 Å. The Ni(3)-F(6) bond length is 2.04 Å. The Ni(3)-F(8) bond length is 2.02 Å. In the fourth Ni site, Ni(4) is bonded to one O(1), one F(1), one F(10), one F(3), one F(5), and one F(9) atom to form NiOF5 octahedra that share corners with two equivalent Ni(1)OF5 octahedra, corners with two equivalent Ni(3)OF5 octahedra, corners with four equivalent Ni(2)F6 octahedra,  an edgeedge with one Ni(5)O2F4 octahedra, and  an edgeedge with one Ni(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. The Ni(4)-O(1) bond length is 1.97 Å. The Ni(4)-F(1) bond length is 2.02 Å. The Ni(4)-F(10) bond length is 2.06 Å. The Ni(4)-F(3) bond length is 2.04 Å. The Ni(4)-F(5) bond length is 2.03 Å. The Ni(4)-F(9) bond length is 2.03 Å. In the fifth Ni site, Ni(5) is bonded to one O(1), one O(2), one F(4), one F(6), one F(8), and one F(9) atom to form NiO2F4 octahedra that share corners with two equivalent Ni(2)F6 octahedra, corners with two equivalent Ni(1)OF5 octahedra, corners with four equivalent Ni(3)OF5 octahedra,  an edgeedge with one Ni(4)OF5 octahedra, and  an edgeedge with one Ni(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. The Ni(5)-O(1) bond length is 1.98 Å. The Ni(5)-O(2) bond length is 1.97 Å. The Ni(5)-F(4) bond length is 2.04 Å. The Ni(5)-F(6) bond length is 2.04 Å. The Ni(5)-F(8) bond length is 2.07 Å. The Ni(5)-F(9) bond length is 2.05 Å. In the sixth Ni site, Ni(6) is bonded to one O(2), one F(1), one F(10), one F(2), one F(7), and one F(8) atom to form NiOF5 octahedra that share corners with two equivalent Ni(2)F6 octahedra, corners with two equivalent Ni(3)OF5 octahedra, corners with four equivalent Ni(1)OF5 octahedra,  an edgeedge with one Ni(5)O2F4 octahedra, and  an edgeedge with one Ni(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. The Ni(6)-O(2) bond length is 1.97 Å. The Ni(6)-F(1) bond length is 2.03 Å. The Ni(6)-F(10) bond length is 2.06 Å. The Ni(6)-F(2) bond length is 2.04 Å. The Ni(6)-F(7) bond length is 2.04 Å. The Ni(6)-F(8) bond length is 2.04 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Ni(3), one Ni(4), and one Ni(5) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Ni(1), one Ni(5), and one Ni(6) atom. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Ni(2), one Ni(4), and one Ni(6) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(3), and one Ni(6) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(2), and one Ni(4) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Ni(2), one Ni(3), and one Ni(5) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Ni(2), one Ni(3), and one Ni(4) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(3), and one Ni(5) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(2), and one Ni(6) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Ni(3), one Ni(5), and one Ni(6) atom. In the ninth F site, F(9) is bonded in a distorted trigonal planar geometry to one Ni(2), one Ni(4), and one Ni(5) atom. In the tenth F site, F(10) is bonded in a trigonal planar geometry to one Ni(1), one Ni(4), and one Ni(6) atom.