Ni3OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1 space group. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one F(3), two equivalent F(2), and two equivalent F(4) atoms to form a mixture of corner and edge-sharing NiOF5 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. In the second Ni site, Ni(2) is bonded to one O(1), one F(1), one F(2), one F(3), and two equivalent F(5) atoms to form a mixture of corner and edge-sharing NiOF5 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(3), one F(4), one F(5), and two equivalent F(1) atoms to form a mixture of corner and edge-sharing NiOF5 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. O(1) is bonded in a trigonal planar geometry to one Ni(1), one Ni(2), and one Ni(3) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Ni(2) and two equivalent Ni(3) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Ni(2) and two equivalent Ni(1) atoms. In the third F site, F(3) is bonded in a trigonal planar geometry to one Ni(1), one Ni(2), and one Ni(3) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Ni(3) and two equivalent Ni(1) atoms. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Ni(3) and two equivalent Ni(2) atoms.
Ni3OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1 space group. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one F(3), two equivalent F(2), and two equivalent F(4) atoms to form a mixture of corner and edge-sharing NiOF5 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. The Ni(1)-O(1) bond length is 1.96 Å. The Ni(1)-F(3) bond length is 2.05 Å. Both Ni(1)-F(2) bond lengths are 2.02 Å. There is one shorter (2.01 Å) and one longer (2.03 Å) Ni(1)-F(4) bond length. In the second Ni site, Ni(2) is bonded to one O(1), one F(1), one F(2), one F(3), and two equivalent F(5) atoms to form a mixture of corner and edge-sharing NiOF5 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. The Ni(2)-O(1) bond length is 1.95 Å. The Ni(2)-F(1) bond length is 2.03 Å. The Ni(2)-F(2) bond length is 2.03 Å. The Ni(2)-F(3) bond length is 2.03 Å. There is one shorter (2.04 Å) and one longer (2.05 Å) Ni(2)-F(5) bond length. In the third Ni site, Ni(3) is bonded to one O(1), one F(3), one F(4), one F(5), and two equivalent F(1) atoms to form a mixture of corner and edge-sharing NiOF5 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. The Ni(3)-O(1) bond length is 1.96 Å. The Ni(3)-F(3) bond length is 2.02 Å. The Ni(3)-F(4) bond length is 2.02 Å. The Ni(3)-F(5) bond length is 2.07 Å. There is one shorter (2.03 Å) and one longer (2.04 Å) Ni(3)-F(1) bond length. O(1) is bonded in a trigonal planar geometry to one Ni(1), one Ni(2), and one Ni(3) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Ni(2) and two equivalent Ni(3) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Ni(2) and two equivalent Ni(1) atoms. In the third F site, F(3) is bonded in a trigonal planar geometry to one Ni(1), one Ni(2), and one Ni(3) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Ni(3) and two equivalent Ni(1) atoms. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Ni(3) and two equivalent Ni(2) atoms.