The material described by Co3OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic Cm space group. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(2), one F(3), two equivalent F(2), and two equivalent F(7) atoms to form CoOF5 octahedra that share corners with two equivalent Co(2)O2F4 octahedra, corners with three equivalent Co(3)OF5 octahedra, corners with three equivalent Co(6)OF5 octahedra,  an edgeedge with one Co(5)F6 octahedra, and  an edgeedge with one Co(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 41-54°. In the second Co site, Co(2) is bonded to one O(1), one O(2), one F(3), one F(4), and two equivalent F(1) atoms to form CoO2F4 octahedra that share corners with two equivalent Co(1)OF5 octahedra, corners with three equivalent Co(5)F6 octahedra, corners with three equivalent Co(4)OF5 octahedra,  an edgeedge with one Co(3)OF5 octahedra, and  an edgeedge with one Co(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 41-56°. In the third Co site, Co(3) is bonded to one O(1), one F(3), one F(5), one F(6), and two equivalent F(2) atoms to form CoOF5 octahedra that share corners with two equivalent Co(4)OF5 octahedra, corners with three equivalent Co(5)F6 octahedra, corners with three equivalent Co(1)OF5 octahedra,  an edgeedge with one Co(2)O2F4 octahedra, and  an edgeedge with one Co(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the fourth Co site, Co(4) is bonded to one O(1), one F(5), two equivalent F(1), and two equivalent F(7) atoms to form CoOF5 octahedra that share corners with two equivalent Co(3)OF5 octahedra, corners with three equivalent Co(2)O2F4 octahedra, corners with three equivalent Co(6)OF5 octahedra,  an edgeedge with one Co(5)F6 octahedra, and  an edgeedge with one Co(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 49-56°. In the fifth Co site, Co(5) is bonded to one F(4), one F(6), two equivalent F(1), and two equivalent F(2) atoms to form CoF6 octahedra that share corners with two equivalent Co(6)OF5 octahedra, corners with three equivalent Co(2)O2F4 octahedra, corners with three equivalent Co(3)OF5 octahedra,  an edgeedge with one Co(1)OF5 octahedra, and  an edgeedge with one Co(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-55°. In the sixth Co site, Co(6) is bonded to one O(2), one F(4), one F(5), one F(6), and two equivalent F(7) atoms to form CoOF5 octahedra that share corners with two equivalent Co(5)F6 octahedra, corners with three equivalent Co(1)OF5 octahedra, corners with three equivalent Co(4)OF5 octahedra,  an edgeedge with one Co(2)O2F4 octahedra, and  an edgeedge with one Co(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Co(2), one Co(3), and one Co(4) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Co(1), one Co(2), and one Co(6) atom. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Co(2), one Co(4), and one Co(5) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Co(1), one Co(3), and one Co(5) atom. In the third F site, F(3) is bonded in a distorted T-shaped 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(5), and one Co(6) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Co(3), one Co(4), and one Co(6) atom. In the sixth F site, F(6) is bonded in a trigonal planar geometry to one Co(3), one Co(5), and one Co(6) atom. In the seventh F site, F(7) is bonded in a trigonal planar geometry to one Co(1), one Co(4), and one Co(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Co3OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.642
_cell_length_b   5.642
_cell_length_c   7.264
_cell_angle_alpha   74.249
_cell_angle_beta   74.249
_cell_angle_gamma   73.917
_symmetry_Int_Tables_number   1
_cell_volume   208.929
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Co  Co0  1  0.327  0.327  0.155  1.0
  Co  Co1  1  0.348  0.348  0.687  1.0
  Co  Co2  1  0.661  0.661  0.336  1.0
  Co  Co3  1  0.662  0.662  0.822  1.0
  Co  Co4  1  0.002  0.002  0.503  1.0
  Co  Co5  1  0.009  0.009  0.004  1.0
  O  O6  1  0.559  0.559  0.630  1.0
  O  O7  1  0.237  0.237  0.973  1.0
  F  F8  1  0.639  0.030  0.669  1.0
  F  F9  1  0.970  0.360  0.328  1.0
  F  F10  1  0.422  0.422  0.359  1.0
  F  F11  1  0.115  0.115  0.701  1.0
  F  F12  1  0.768  0.768  0.032  1.0
  F  F13  1  0.896  0.896  0.300  1.0
  F  F14  1  0.030  0.639  0.669  1.0
  F  F15  1  0.360  0.970  0.328  1.0
  F  F16  1  0.694  0.303  0.002  1.0
  F  F17  1  0.303  0.694  0.002  1.0
[/CIF]
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The material described by Co3OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic Cm space group. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(2), one F(3), two equivalent F(2), and two equivalent F(7) atoms to form CoOF5 octahedra that share corners with two equivalent Co(2)O2F4 octahedra, corners with three equivalent Co(3)OF5 octahedra, corners with three equivalent Co(6)OF5 octahedra,  an edgeedge with one Co(5)F6 octahedra, and  an edgeedge with one Co(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 41-54°. In the second Co site, Co(2) is bonded to one O(1), one O(2), one F(3), one F(4), and two equivalent F(1) atoms to form CoO2F4 octahedra that share corners with two equivalent Co(1)OF5 octahedra, corners with three equivalent Co(5)F6 octahedra, corners with three equivalent Co(4)OF5 octahedra,  an edgeedge with one Co(3)OF5 octahedra, and  an edgeedge with one Co(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 41-56°. In the third Co site, Co(3) is bonded to one O(1), one F(3), one F(5), one F(6), and two equivalent F(2) atoms to form CoOF5 octahedra that share corners with two equivalent Co(4)OF5 octahedra, corners with three equivalent Co(5)F6 octahedra, corners with three equivalent Co(1)OF5 octahedra,  an edgeedge with one Co(2)O2F4 octahedra, and  an edgeedge with one Co(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the fourth Co site, Co(4) is bonded to one O(1), one F(5), two equivalent F(1), and two equivalent F(7) atoms to form CoOF5 octahedra that share corners with two equivalent Co(3)OF5 octahedra, corners with three equivalent Co(2)O2F4 octahedra, corners with three equivalent Co(6)OF5 octahedra,  an edgeedge with one Co(5)F6 octahedra, and  an edgeedge with one Co(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 49-56°. In the fifth Co site, Co(5) is bonded to one F(4), one F(6), two equivalent F(1), and two equivalent F(2) atoms to form CoF6 octahedra that share corners with two equivalent Co(6)OF5 octahedra, corners with three equivalent Co(2)O2F4 octahedra, corners with three equivalent Co(3)OF5 octahedra,  an edgeedge with one Co(1)OF5 octahedra, and  an edgeedge with one Co(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-55°. In the sixth Co site, Co(6) is bonded to one O(2), one F(4), one F(5), one F(6), and two equivalent F(7) atoms to form CoOF5 octahedra that share corners with two equivalent Co(5)F6 octahedra, corners with three equivalent Co(1)OF5 octahedra, corners with three equivalent Co(4)OF5 octahedra,  an edgeedge with one Co(2)O2F4 octahedra, and  an edgeedge with one Co(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Co(2), one Co(3), and one Co(4) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Co(1), one Co(2), and one Co(6) atom. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Co(2), one Co(4), and one Co(5) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Co(1), one Co(3), and one Co(5) atom. In the third F site, F(3) is bonded in a distorted T-shaped 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(5), and one Co(6) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Co(3), one Co(4), and one Co(6) atom. In the sixth F site, F(6) is bonded in a trigonal planar geometry to one Co(3), one Co(5), and one Co(6) atom. In the seventh F site, F(7) is bonded in a trigonal planar geometry to one Co(1), one Co(4), and one Co(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Co3OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.642
_cell_length_b   5.642
_cell_length_c   7.264
_cell_angle_alpha   74.249
_cell_angle_beta   74.249
_cell_angle_gamma   73.917
_symmetry_Int_Tables_number   1
_cell_volume   208.929
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Co  Co0  1  0.327  0.327  0.155  1.0
  Co  Co1  1  0.348  0.348  0.687  1.0
  Co  Co2  1  0.661  0.661  0.336  1.0
  Co  Co3  1  0.662  0.662  0.822  1.0
  Co  Co4  1  0.002  0.002  0.503  1.0
  Co  Co5  1  0.009  0.009  0.004  1.0
  O  O6  1  0.559  0.559  0.630  1.0
  O  O7  1  0.237  0.237  0.973  1.0
  F  F8  1  0.639  0.030  0.669  1.0
  F  F9  1  0.970  0.360  0.328  1.0
  F  F10  1  0.422  0.422  0.359  1.0
  F  F11  1  0.115  0.115  0.701  1.0
  F  F12  1  0.768  0.768  0.032  1.0
  F  F13  1  0.896  0.896  0.300  1.0
  F  F14  1  0.030  0.639  0.669  1.0
  F  F15  1  0.360  0.970  0.328  1.0
  F  F16  1  0.694  0.303  0.002  1.0
  F  F17  1  0.303  0.694  0.002  1.0
[/CIF]
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