The material structure described by 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. is represented by the CIF file [CIF]
data_Co3OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.729
_cell_length_b   4.729
_cell_length_c   9.422
_cell_angle_alpha   89.209
_cell_angle_beta   89.209
_cell_angle_gamma   91.462
_symmetry_Int_Tables_number   1
_cell_volume   210.610
_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  0.024  0.024  0.663  1.0
  Co  Co1  1  0.976  0.976  0.337  1.0
  Co  Co2  1  0.000  0.000  0.000  1.0
  Co  Co3  1  0.500  0.500  0.500  1.0
  Co  Co4  1  0.497  0.497  0.825  1.0
  Co  Co5  1  0.503  0.503  0.175  1.0
  O  O6  1  0.674  0.674  0.353  1.0
  O  O7  1  0.326  0.326  0.647  1.0
  F  F8  1  0.798  0.202  0.500  1.0
  F  F9  1  0.813  0.205  0.831  1.0
  F  F10  1  0.795  0.187  0.169  1.0
  F  F11  1  0.712  0.712  0.660  1.0
  F  F12  1  0.694  0.694  0.998  1.0
  F  F13  1  0.306  0.306  0.002  1.0
  F  F14  1  0.288  0.288  0.340  1.0
  F  F15  1  0.202  0.798  0.500  1.0
  F  F16  1  0.205  0.813  0.831  1.0
  F  F17  1  0.187  0.795  0.169  1.0
[/CIF]
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The material structure described by 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. is represented by the CIF file [CIF]
data_Co3OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.729
_cell_length_b   4.729
_cell_length_c   9.422
_cell_angle_alpha   89.209
_cell_angle_beta   89.209
_cell_angle_gamma   91.462
_symmetry_Int_Tables_number   1
_cell_volume   210.610
_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  0.024  0.024  0.663  1.0
  Co  Co1  1  0.976  0.976  0.337  1.0
  Co  Co2  1  0.000  0.000  0.000  1.0
  Co  Co3  1  0.500  0.500  0.500  1.0
  Co  Co4  1  0.497  0.497  0.825  1.0
  Co  Co5  1  0.503  0.503  0.175  1.0
  O  O6  1  0.674  0.674  0.353  1.0
  O  O7  1  0.326  0.326  0.647  1.0
  F  F8  1  0.798  0.202  0.500  1.0
  F  F9  1  0.813  0.205  0.831  1.0
  F  F10  1  0.795  0.187  0.169  1.0
  F  F11  1  0.712  0.712  0.660  1.0
  F  F12  1  0.694  0.694  0.998  1.0
  F  F13  1  0.306  0.306  0.002  1.0
  F  F14  1  0.288  0.288  0.340  1.0
  F  F15  1  0.202  0.798  0.500  1.0
  F  F16  1  0.205  0.813  0.831  1.0
  F  F17  1  0.187  0.795  0.169  1.0
[/CIF]
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