The structure described by Co3OF5 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent F(1) and four F(4,4) atoms to form CoF6 octahedra that share corners with four equivalent Co(4)F6 octahedra, corners with four equivalent Co(2)O2F4 octahedra, and edges with two equivalent Co(1)F6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the second Co site, Co(2) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form CoO2F4 octahedra that share corners with four equivalent Co(1)F6 octahedra, corners with four equivalent Co(3)O2F4 octahedra, and edges with two equivalent Co(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. In the third Co site, Co(3) 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)O2F4 octahedra, corners with six equivalent Co(4)F6 octahedra, and edges with two equivalent Co(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. In the fourth Co site, Co(4) is bonded to one F(3), one F(4), and four equivalent F(2) atoms to form CoF6 octahedra that share corners with two equivalent Co(1)F6 octahedra, corners with six equivalent Co(3)O2F4 octahedra, and edges with two equivalent Co(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 48-50°. O(1) is bonded in a trigonal planar geometry to one Co(2) and two equivalent Co(3) atoms. There are five inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Co(1) and two equivalent Co(2) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Co(3) and two equivalent Co(4) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Co(4) and two equivalent Co(3) atoms. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Co(4) and two equivalent Co(1) atoms. In the fifth F site, F(4) is bonded in a trigonal planar geometry to one Co(4) and two equivalent Co(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Co3OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.291
_cell_length_b   10.291
_cell_length_c   3.124
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   141.849
_symmetry_Int_Tables_number   1
_cell_volume   204.400
_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  0.000  0.000  0.000  1.0
  Co  Co1  1  0.500  0.500  0.500  1.0
  Co  Co2  1  0.653  0.347  0.000  1.0
  Co  Co3  1  0.828  0.172  0.500  1.0
  Co  Co4  1  0.172  0.828  0.500  1.0
  Co  Co5  1  0.347  0.653  0.000  1.0
  O  O6  1  0.593  0.407  0.500  1.0
  O  O7  1  0.407  0.593  0.500  1.0
  F  F8  1  0.306  0.306  0.000  1.0
  F  F9  1  0.694  0.694  0.000  1.0
  F  F10  1  0.366  0.030  0.000  1.0
  F  F11  1  0.724  0.276  0.500  1.0
  F  F12  1  0.067  0.933  0.500  1.0
  F  F13  1  0.970  0.634  0.000  1.0
  F  F14  1  0.030  0.366  0.000  1.0
  F  F15  1  0.933  0.067  0.500  1.0
  F  F16  1  0.276  0.724  0.500  1.0
  F  F17  1  0.634  0.970  0.000  1.0
[/CIF]
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The structure described by Co3OF5 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent F(1) and four F(4,4) atoms to form CoF6 octahedra that share corners with four equivalent Co(4)F6 octahedra, corners with four equivalent Co(2)O2F4 octahedra, and edges with two equivalent Co(1)F6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the second Co site, Co(2) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form CoO2F4 octahedra that share corners with four equivalent Co(1)F6 octahedra, corners with four equivalent Co(3)O2F4 octahedra, and edges with two equivalent Co(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. In the third Co site, Co(3) 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)O2F4 octahedra, corners with six equivalent Co(4)F6 octahedra, and edges with two equivalent Co(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. In the fourth Co site, Co(4) is bonded to one F(3), one F(4), and four equivalent F(2) atoms to form CoF6 octahedra that share corners with two equivalent Co(1)F6 octahedra, corners with six equivalent Co(3)O2F4 octahedra, and edges with two equivalent Co(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 48-50°. O(1) is bonded in a trigonal planar geometry to one Co(2) and two equivalent Co(3) atoms. There are five inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Co(1) and two equivalent Co(2) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Co(3) and two equivalent Co(4) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Co(4) and two equivalent Co(3) atoms. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Co(4) and two equivalent Co(1) atoms. In the fifth F site, F(4) is bonded in a trigonal planar geometry to one Co(4) and two equivalent Co(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Co3OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.291
_cell_length_b   10.291
_cell_length_c   3.124
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   141.849
_symmetry_Int_Tables_number   1
_cell_volume   204.400
_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  0.000  0.000  0.000  1.0
  Co  Co1  1  0.500  0.500  0.500  1.0
  Co  Co2  1  0.653  0.347  0.000  1.0
  Co  Co3  1  0.828  0.172  0.500  1.0
  Co  Co4  1  0.172  0.828  0.500  1.0
  Co  Co5  1  0.347  0.653  0.000  1.0
  O  O6  1  0.593  0.407  0.500  1.0
  O  O7  1  0.407  0.593  0.500  1.0
  F  F8  1  0.306  0.306  0.000  1.0
  F  F9  1  0.694  0.694  0.000  1.0
  F  F10  1  0.366  0.030  0.000  1.0
  F  F11  1  0.724  0.276  0.500  1.0
  F  F12  1  0.067  0.933  0.500  1.0
  F  F13  1  0.970  0.634  0.000  1.0
  F  F14  1  0.030  0.366  0.000  1.0
  F  F15  1  0.933  0.067  0.500  1.0
  F  F16  1  0.276  0.724  0.500  1.0
  F  F17  1  0.634  0.970  0.000  1.0
[/CIF]
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