Ni3OF5 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one F(1), two equivalent F(2), and two equivalent F(3) atoms to form a mixture of corner and edge-sharing NiOF5 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the second Ni site, Ni(2) is bonded to one O(1), one F(1), two equivalent F(2), and two equivalent F(3) atoms to form a mixture of corner and edge-sharing NiOF5 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. O(1) is bonded in a trigonal planar geometry to one Ni(1) and two equivalent Ni(2) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Ni(1) and two equivalent Ni(2) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Ni(1) and two equivalent Ni(2) atoms. In the third F site, F(3) is bonded in a trigonal planar geometry to one Ni(1) and two equivalent Ni(2) atoms.
Ni3OF5 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one F(1), two equivalent F(2), and two equivalent F(3) atoms to form a mixture of corner and edge-sharing NiOF5 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. The Ni(1)-O(1) bond length is 1.97 Å. The Ni(1)-F(1) bond length is 2.05 Å. Both Ni(1)-F(2) bond lengths are 2.03 Å. Both Ni(1)-F(3) bond lengths are 2.04 Å. In the second Ni site, Ni(2) is bonded to one O(1), one F(1), two equivalent F(2), and two equivalent F(3) 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 1.97 Å. The Ni(2)-F(1) bond length is 2.05 Å. There is one shorter (2.03 Å) and one longer (2.04 Å) Ni(2)-F(2) bond length. There is one shorter (2.03 Å) and one longer (2.04 Å) Ni(2)-F(3) bond length. O(1) is bonded in a trigonal planar geometry to one Ni(1) and two equivalent Ni(2) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Ni(1) and two equivalent Ni(2) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Ni(1) and two equivalent Ni(2) atoms. In the third F site, F(3) is bonded in a trigonal planar geometry to one Ni(1) and two equivalent Ni(2) atoms.