Ni3OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic Pm space group. There are six inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one F(3), two equivalent F(1), and two equivalent F(10) atoms to form NiOF5 octahedra that share corners with two equivalent Ni(3)F6 octahedra, corners with two equivalent Ni(6)OF5 octahedra, corners with four equivalent Ni(2)O2F4 octahedra, and edges with two equivalent Ni(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. In the second Ni site, Ni(2) is bonded to two equivalent O(1), one F(5), one F(7), and two equivalent F(3) atoms to form NiO2F4 octahedra that share corners with two equivalent Ni(4)F6 octahedra, corners with two equivalent Ni(5)O2F4 octahedra, corners with four equivalent Ni(1)OF5 octahedra, and edges with two equivalent Ni(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. In the third Ni site, Ni(3) is bonded to one F(1), one F(6), two equivalent F(4), and two equivalent F(9) atoms to form NiF6 octahedra that share corners with two equivalent Ni(4)F6 octahedra, corners with two equivalent Ni(1)OF5 octahedra, corners with four equivalent Ni(5)O2F4 octahedra, and edges with two equivalent Ni(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the fourth Ni site, Ni(4) is bonded to one F(2), one F(8), two equivalent F(6), and two equivalent F(7) atoms to form NiF6 octahedra that share corners with two equivalent Ni(3)F6 octahedra, corners with two equivalent Ni(2)O2F4 octahedra, corners with four equivalent Ni(6)OF5 octahedra, and edges with two equivalent Ni(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the fifth Ni site, Ni(5) is bonded to two equivalent O(2), one F(4), one F(9), and two equivalent F(5) atoms to form NiO2F4 octahedra that share corners with two equivalent Ni(2)O2F4 octahedra, corners with two equivalent Ni(6)OF5 octahedra, corners with four equivalent Ni(3)F6 octahedra, and edges with two equivalent Ni(5)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the sixth Ni site, Ni(6) is bonded to one O(2), one F(10), two equivalent F(2), and two equivalent F(8) atoms to form NiOF5 octahedra that share corners with two equivalent Ni(5)O2F4 octahedra, corners with two equivalent Ni(1)OF5 octahedra, corners with four equivalent Ni(4)F6 octahedra, and edges with two equivalent Ni(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Ni(1) and two equivalent Ni(2) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Ni(6) and two equivalent Ni(5) atoms. There are ten 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(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Ni(4) and two equivalent Ni(6) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Ni(1) and two equivalent Ni(2) atoms. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Ni(5) and two equivalent Ni(3) atoms. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Ni(2) and two equivalent Ni(5) atoms. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Ni(3) and two equivalent Ni(4) atoms. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Ni(2) and two equivalent Ni(4) atoms. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Ni(4) and two equivalent Ni(6) atoms. In the ninth F site, F(9) is bonded in a trigonal planar geometry to one Ni(5) and two equivalent Ni(3) atoms. In the tenth F site, F(10) is bonded in a distorted trigonal planar geometry to one Ni(6) and two equivalent Ni(1) atoms.
Ni3OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic Pm space group. There are six inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one F(3), two equivalent F(1), and two equivalent F(10) atoms to form NiOF5 octahedra that share corners with two equivalent Ni(3)F6 octahedra, corners with two equivalent Ni(6)OF5 octahedra, corners with four equivalent Ni(2)O2F4 octahedra, and edges with two equivalent Ni(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. The Ni(1)-O(1) bond length is 1.97 Å. The Ni(1)-F(3) bond length is 2.04 Å. Both Ni(1)-F(1) bond lengths are 2.04 Å. Both Ni(1)-F(10) bond lengths are 2.03 Å. In the second Ni site, Ni(2) is bonded to two equivalent O(1), one F(5), one F(7), and two equivalent F(3) atoms to form NiO2F4 octahedra that share corners with two equivalent Ni(4)F6 octahedra, corners with two equivalent Ni(5)O2F4 octahedra, corners with four equivalent Ni(1)OF5 octahedra, and edges with two equivalent Ni(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. Both Ni(2)-O(1) bond lengths are 1.98 Å. The Ni(2)-F(5) bond length is 2.03 Å. The Ni(2)-F(7) bond length is 2.05 Å. Both Ni(2)-F(3) bond lengths are 2.07 Å. In the third Ni site, Ni(3) is bonded to one F(1), one F(6), two equivalent F(4), and two equivalent F(9) atoms to form NiF6 octahedra that share corners with two equivalent Ni(4)F6 octahedra, corners with two equivalent Ni(1)OF5 octahedra, corners with four equivalent Ni(5)O2F4 octahedra, and edges with two equivalent Ni(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. The Ni(3)-F(1) bond length is 2.02 Å. The Ni(3)-F(6) bond length is 2.03 Å. Both Ni(3)-F(4) bond lengths are 2.02 Å. Both Ni(3)-F(9) bond lengths are 2.01 Å. In the fourth Ni site, Ni(4) is bonded to one F(2), one F(8), two equivalent F(6), and two equivalent F(7) atoms to form NiF6 octahedra that share corners with two equivalent Ni(3)F6 octahedra, corners with two equivalent Ni(2)O2F4 octahedra, corners with four equivalent Ni(6)OF5 octahedra, and edges with two equivalent Ni(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. The Ni(4)-F(2) bond length is 2.00 Å. The Ni(4)-F(8) bond length is 2.00 Å. Both Ni(4)-F(6) bond lengths are 2.03 Å. Both Ni(4)-F(7) bond lengths are 2.03 Å. In the fifth Ni site, Ni(5) is bonded to two equivalent O(2), one F(4), one F(9), and two equivalent F(5) atoms to form NiO2F4 octahedra that share corners with two equivalent Ni(2)O2F4 octahedra, corners with two equivalent Ni(6)OF5 octahedra, corners with four equivalent Ni(3)F6 octahedra, and edges with two equivalent Ni(5)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. Both Ni(5)-O(2) bond lengths are 1.96 Å. The Ni(5)-F(4) bond length is 2.02 Å. The Ni(5)-F(9) bond length is 2.02 Å. Both Ni(5)-F(5) bond lengths are 2.05 Å. In the sixth Ni site, Ni(6) is bonded to one O(2), one F(10), two equivalent F(2), and two equivalent F(8) atoms to form NiOF5 octahedra that share corners with two equivalent Ni(5)O2F4 octahedra, corners with two equivalent Ni(1)OF5 octahedra, corners with four equivalent Ni(4)F6 octahedra, and edges with two equivalent Ni(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. The Ni(6)-O(2) bond length is 1.99 Å. The Ni(6)-F(10) bond length is 2.02 Å. Both Ni(6)-F(2) bond lengths are 2.03 Å. Both Ni(6)-F(8) bond lengths are 2.03 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Ni(1) and two equivalent Ni(2) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Ni(6) and two equivalent Ni(5) atoms. There are ten 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(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Ni(4) and two equivalent Ni(6) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Ni(1) and two equivalent Ni(2) atoms. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Ni(5) and two equivalent Ni(3) atoms. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Ni(2) and two equivalent Ni(5) atoms. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Ni(3) and two equivalent Ni(4) atoms. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Ni(2) and two equivalent Ni(4) atoms. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Ni(4) and two equivalent Ni(6) atoms. In the ninth F site, F(9) is bonded in a trigonal planar geometry to one Ni(5) and two equivalent Ni(3) atoms. In the tenth F site, F(10) is bonded in a distorted trigonal planar geometry to one Ni(6) and two equivalent Ni(1) atoms.