Co3OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one F(3), two equivalent F(1), and two equivalent F(2) atoms to form CoOF5 octahedra that share corners with four equivalent Co(3)O2F4 octahedra, corners with four equivalent Co(4)OF5 octahedra,  an edgeedge with one Co(2)F6 octahedra, and  an edgeedge with one Co(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 46-60°. In the second Co site, Co(2) is bonded to two equivalent F(4) and four equivalent F(2) atoms to form a mixture of edge and corner-sharing CoF6 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. In the third Co site, Co(3) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(3) atoms to form a mixture of edge and corner-sharing CoO2F4 octahedra. The corner-sharing octahedral tilt angles range from 46-49°. In the fourth Co site, Co(4) is bonded to one O(1), one F(3), two equivalent F(2), and two equivalent F(4) atoms to form CoOF5 octahedra that share corners with four equivalent Co(2)F6 octahedra, corners with four equivalent Co(1)OF5 octahedra,  an edgeedge with one Co(3)O2F4 octahedra, and  an edgeedge with one Co(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 49-60°. O(1) is bonded in a trigonal planar geometry to one Co(1), one Co(3), and one Co(4) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Co(3) and two equivalent Co(1) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Co(1), one Co(2), and one Co(4) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(3), and one Co(4) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Co(2) and two equivalent Co(4) atoms.
Co3OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one F(3), two equivalent F(1), and two equivalent F(2) atoms to form CoOF5 octahedra that share corners with four equivalent Co(3)O2F4 octahedra, corners with four equivalent Co(4)OF5 octahedra,  an edgeedge with one Co(2)F6 octahedra, and  an edgeedge with one Co(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 46-60°. The Co(1)-O(1) bond length is 2.00 Å. The Co(1)-F(3) bond length is 2.06 Å. Both Co(1)-F(1) bond lengths are 2.06 Å. Both Co(1)-F(2) bond lengths are 2.07 Å. In the second Co site, Co(2) is bonded to two equivalent F(4) and four equivalent F(2) atoms to form a mixture of edge and corner-sharing CoF6 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. Both Co(2)-F(4) bond lengths are 2.02 Å. All Co(2)-F(2) bond lengths are 2.07 Å. In the third Co site, Co(3) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(3) atoms to form a mixture of edge and corner-sharing CoO2F4 octahedra. The corner-sharing octahedral tilt angles range from 46-49°. Both Co(3)-O(1) bond lengths are 1.78 Å. Both Co(3)-F(1) bond lengths are 2.02 Å. Both Co(3)-F(3) bond lengths are 2.08 Å. In the fourth Co site, Co(4) is bonded to one O(1), one F(3), two equivalent F(2), and two equivalent F(4) atoms to form CoOF5 octahedra that share corners with four equivalent Co(2)F6 octahedra, corners with four equivalent Co(1)OF5 octahedra,  an edgeedge with one Co(3)O2F4 octahedra, and  an edgeedge with one Co(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 49-60°. The Co(4)-O(1) bond length is 2.04 Å. The Co(4)-F(3) bond length is 2.09 Å. Both Co(4)-F(2) bond lengths are 2.06 Å. There is one shorter (2.07 Å) and one longer (2.10 Å) Co(4)-F(4) bond length. O(1) is bonded in a trigonal planar geometry to one Co(1), one Co(3), and one Co(4) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Co(3) and two equivalent Co(1) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Co(1), one Co(2), and one Co(4) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(3), and one Co(4) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Co(2) and two equivalent Co(4) atoms.