Ni3OF5 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one F(5), two equivalent F(2), and two equivalent F(4) atoms to form NiOF5 octahedra that share corners with four equivalent Ni(2)F6 octahedra, corners with four equivalent Ni(3)O2F4 octahedra, and edges with two equivalent Ni(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. In the second Ni site, Ni(2) is bonded to one F(2), one F(3), two equivalent F(1), and two equivalent F(5) atoms to form NiF6 octahedra that share corners with four equivalent Ni(3)O2F4 octahedra, corners with four equivalent Ni(1)OF5 octahedra, and edges with two equivalent Ni(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the third Ni site, Ni(3) is bonded to two equivalent O(1), one F(1), one F(4), and two equivalent F(3) atoms to form NiO2F4 octahedra that share corners with four equivalent Ni(2)F6 octahedra, corners with four equivalent Ni(1)OF5 octahedra, and edges with two equivalent Ni(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. O(1) is bonded in a trigonal planar geometry to one Ni(1) and two equivalent Ni(3) atoms. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Ni(3) and two equivalent Ni(2) 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 distorted trigonal planar geometry to one Ni(2) and two equivalent Ni(3) atoms. 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(1) and two equivalent Ni(2) atoms.
Ni3OF5 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one F(5), two equivalent F(2), and two equivalent F(4) atoms to form NiOF5 octahedra that share corners with four equivalent Ni(2)F6 octahedra, corners with four equivalent Ni(3)O2F4 octahedra, and edges with two equivalent Ni(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. The Ni(1)-O(1) bond length is 1.93 Å. The Ni(1)-F(5) bond length is 2.03 Å. Both Ni(1)-F(2) bond lengths are 2.03 Å. Both Ni(1)-F(4) bond lengths are 2.03 Å. In the second Ni site, Ni(2) is bonded to one F(2), one F(3), two equivalent F(1), and two equivalent F(5) atoms to form NiF6 octahedra that share corners with four equivalent Ni(3)O2F4 octahedra, corners with four equivalent Ni(1)OF5 octahedra, and edges with two equivalent Ni(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. The Ni(2)-F(2) bond length is 2.03 Å. The Ni(2)-F(3) bond length is 2.02 Å. Both Ni(2)-F(1) bond lengths are 2.03 Å. Both Ni(2)-F(5) bond lengths are 2.03 Å. In the third Ni site, Ni(3) is bonded to two equivalent O(1), one F(1), one F(4), and two equivalent F(3) atoms to form NiO2F4 octahedra that share corners with four equivalent Ni(2)F6 octahedra, corners with four equivalent Ni(1)OF5 octahedra, and edges with two equivalent Ni(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. Both Ni(3)-O(1) bond lengths are 1.97 Å. The Ni(3)-F(1) bond length is 2.03 Å. The Ni(3)-F(4) bond length is 2.03 Å. Both Ni(3)-F(3) bond lengths are 2.06 Å. O(1) is bonded in a trigonal planar geometry to one Ni(1) and two equivalent Ni(3) atoms. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Ni(3) and two equivalent Ni(2) 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 distorted trigonal planar geometry to one Ni(2) and two equivalent Ni(3) atoms. 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(1) and two equivalent Ni(2) atoms.