The crystal structure described by CoOF is Hydrophilite-derived structured and crystallizes in the monoclinic Pc space group. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom to form a mixture of corner and edge-sharing CoO3F3 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. In the second Co site, Co(2) is bonded to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom to form a mixture of corner and edge-sharing CoO3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-54°. In the third Co site, Co(3) is bonded to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom to form a mixture of corner and edge-sharing CoO3F3 octahedra. The corner-sharing octahedral tilt angles range from 44-54°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Co(1), one Co(2), and one Co(3) 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(3) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Co(1), one Co(2), and one Co(3) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Co(1), one Co(2), and one Co(3) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(2), and one Co(3) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(2), and one Co(3) atom. is represented by the CIF card [CIF]
data_CoOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.539
_cell_length_b   4.491
_cell_length_c   9.009
_cell_angle_alpha   89.993
_cell_angle_beta   91.447
_cell_angle_gamma   89.997
_symmetry_Int_Tables_number   1
_cell_volume   183.576
_cell_formula_units_Z   6
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  0.969  0.963  0.001  1.0
  Co  Co1  1  0.972  0.984  0.332  1.0
  Co  Co2  1  0.033  0.019  0.667  1.0
  Co  Co3  1  0.533  0.481  0.167  1.0
  Co  Co4  1  0.472  0.516  0.832  1.0
  Co  Co5  1  0.469  0.537  0.501  1.0
  O  O6  1  0.196  0.816  0.829  1.0
  O  O7  1  0.188  0.828  0.501  1.0
  O  O8  1  0.312  0.321  0.666  1.0
  O  O9  1  0.688  0.672  0.001  1.0
  O  O10  1  0.696  0.684  0.329  1.0
  O  O11  1  0.812  0.179  0.166  1.0
  F  F12  1  0.216  0.773  0.164  1.0
  F  F13  1  0.308  0.287  0.330  1.0
  F  F14  1  0.306  0.277  0.010  1.0
  F  F15  1  0.716  0.727  0.664  1.0
  F  F16  1  0.808  0.213  0.829  1.0
  F  F17  1  0.806  0.223  0.510  1.0
[/CIF]
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The crystal structure described by CoOF is Hydrophilite-derived structured and crystallizes in the monoclinic Pc space group. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom to form a mixture of corner and edge-sharing CoO3F3 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. In the second Co site, Co(2) is bonded to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom to form a mixture of corner and edge-sharing CoO3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-54°. In the third Co site, Co(3) is bonded to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom to form a mixture of corner and edge-sharing CoO3F3 octahedra. The corner-sharing octahedral tilt angles range from 44-54°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Co(1), one Co(2), and one Co(3) 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(3) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Co(1), one Co(2), and one Co(3) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Co(1), one Co(2), and one Co(3) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(2), and one Co(3) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(2), and one Co(3) atom. is represented by the CIF card [CIF]
data_CoOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.539
_cell_length_b   4.491
_cell_length_c   9.009
_cell_angle_alpha   89.993
_cell_angle_beta   91.447
_cell_angle_gamma   89.997
_symmetry_Int_Tables_number   1
_cell_volume   183.576
_cell_formula_units_Z   6
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  0.969  0.963  0.001  1.0
  Co  Co1  1  0.972  0.984  0.332  1.0
  Co  Co2  1  0.033  0.019  0.667  1.0
  Co  Co3  1  0.533  0.481  0.167  1.0
  Co  Co4  1  0.472  0.516  0.832  1.0
  Co  Co5  1  0.469  0.537  0.501  1.0
  O  O6  1  0.196  0.816  0.829  1.0
  O  O7  1  0.188  0.828  0.501  1.0
  O  O8  1  0.312  0.321  0.666  1.0
  O  O9  1  0.688  0.672  0.001  1.0
  O  O10  1  0.696  0.684  0.329  1.0
  O  O11  1  0.812  0.179  0.166  1.0
  F  F12  1  0.216  0.773  0.164  1.0
  F  F13  1  0.308  0.287  0.330  1.0
  F  F14  1  0.306  0.277  0.010  1.0
  F  F15  1  0.716  0.727  0.664  1.0
  F  F16  1  0.808  0.213  0.829  1.0
  F  F17  1  0.806  0.223  0.510  1.0
[/CIF]
.