Co3OF5 is Hydrophilite-derived structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form CoO2F4 octahedra that share corners with two equivalent Co(2)F6 octahedra, corners with six equivalent Co(3)OF5 octahedra, and edges with two equivalent Co(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 46-52°. In the second Co site, Co(2) is bonded to two equivalent F(1), two equivalent F(3), and two equivalent F(4) atoms to form CoF6 octahedra that share corners with two equivalent Co(1)O2F4 octahedra, corners with six equivalent Co(4)OF5 octahedra, and edges with two equivalent Co(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 51-54°. In the third Co site, Co(3) is bonded to one O(1), one F(2), one F(3), one F(4), and two equivalent F(5) atoms to form CoOF5 octahedra that share corners with three equivalent Co(1)O2F4 octahedra, corners with five equivalent Co(4)OF5 octahedra,  an edgeedge with one Co(2)F6 octahedra, and  an edgeedge with one Co(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. In the fourth Co site, Co(4) is bonded to one O(1), one F(2), one F(4), one F(5), and two equivalent F(1) atoms to form CoOF5 octahedra that share corners with three equivalent Co(2)F6 octahedra, corners with five equivalent Co(3)OF5 octahedra,  an edgeedge with one Co(1)O2F4 octahedra, and  an edgeedge with one Co(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. O(1) is bonded in a trigonal planar geometry to one Co(1), one Co(3), and one Co(4) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Co(2) and two equivalent Co(4) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Co(1), one Co(3), and one Co(4) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Co(1), one Co(2), and one Co(3) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Co(2), one Co(3), and one Co(4) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Co(4) and two equivalent Co(3) atoms.
Co3OF5 is Hydrophilite-derived structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form CoO2F4 octahedra that share corners with two equivalent Co(2)F6 octahedra, corners with six equivalent Co(3)OF5 octahedra, and edges with two equivalent Co(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 46-52°. Both Co(1)-O(1) bond lengths are 1.93 Å. Both Co(1)-F(2) bond lengths are 2.11 Å. Both Co(1)-F(3) bond lengths are 2.13 Å. In the second Co site, Co(2) is bonded to two equivalent F(1), two equivalent F(3), and two equivalent F(4) atoms to form CoF6 octahedra that share corners with two equivalent Co(1)O2F4 octahedra, corners with six equivalent Co(4)OF5 octahedra, and edges with two equivalent Co(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 51-54°. Both Co(2)-F(1) bond lengths are 2.01 Å. Both Co(2)-F(3) bond lengths are 2.06 Å. Both Co(2)-F(4) bond lengths are 2.09 Å. In the third Co site, Co(3) is bonded to one O(1), one F(2), one F(3), one F(4), and two equivalent F(5) atoms to form CoOF5 octahedra that share corners with three equivalent Co(1)O2F4 octahedra, corners with five equivalent Co(4)OF5 octahedra,  an edgeedge with one Co(2)F6 octahedra, and  an edgeedge with one Co(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. The Co(3)-O(1) bond length is 1.83 Å. The Co(3)-F(2) bond length is 2.07 Å. The Co(3)-F(3) bond length is 2.03 Å. The Co(3)-F(4) bond length is 2.07 Å. Both Co(3)-F(5) bond lengths are 2.08 Å. In the fourth Co site, Co(4) is bonded to one O(1), one F(2), one F(4), one F(5), and two equivalent F(1) atoms to form CoOF5 octahedra that share corners with three equivalent Co(2)F6 octahedra, corners with five equivalent Co(3)OF5 octahedra,  an edgeedge with one Co(1)O2F4 octahedra, and  an edgeedge with one Co(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. The Co(4)-O(1) bond length is 2.02 Å. The Co(4)-F(2) bond length is 2.11 Å. The Co(4)-F(4) bond length is 2.07 Å. The Co(4)-F(5) bond length is 2.07 Å. There is one shorter (2.06 Å) and one longer (2.09 Å) Co(4)-F(1) 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 five inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Co(2) and two equivalent Co(4) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Co(1), one Co(3), and one Co(4) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Co(1), one Co(2), and one Co(3) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Co(2), one Co(3), and one Co(4) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Co(4) and two equivalent Co(3) atoms.