The material described by CoOF is Hydrophilite-derived structured and crystallizes in the monoclinic P2/m space group. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to four equivalent O(1) and two equivalent F(3) atoms to form CoO4F2 octahedra that share corners with eight equivalent Co(3)O3F3 octahedra and edges with two equivalent Co(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. In the second Co site, Co(2) is bonded to one O(2), one O(3), two equivalent F(1), and two equivalent F(2) atoms to form CoO2F4 octahedra that share corners with four equivalent Co(3)O3F3 octahedra, corners with four equivalent Co(4)O4F2 octahedra, and edges with two equivalent Co(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the third Co site, Co(3) is bonded to one O(1), two equivalent O(2), one F(1), and two equivalent F(3) atoms to form CoO3F3 octahedra that share corners with four equivalent Co(2)O2F4 octahedra, corners with four equivalent Co(1)O4F2 octahedra, and edges with two equivalent Co(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the fourth Co site, Co(4) is bonded to four equivalent O(3) and two equivalent F(2) atoms to form CoO4F2 octahedra that share corners with eight equivalent Co(2)O2F4 octahedra and edges with two equivalent Co(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Co(3) and two equivalent Co(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Co(2) and two equivalent Co(3) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Co(2) and two equivalent Co(4) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Co(3) and two equivalent Co(2) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Co(4) and two equivalent Co(2) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Co(1) and two equivalent Co(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CoOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.958
_cell_length_b   4.595
_cell_length_c   13.594
_cell_angle_alpha   87.732
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   184.610
_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  0.000  0.000  0.000  1.0
  Co  Co1  1  0.000  0.947  0.330  1.0
  Co  Co2  1  0.000  0.053  0.670  1.0
  Co  Co3  1  0.500  0.403  0.167  1.0
  Co  Co4  1  0.500  0.500  0.500  1.0
  Co  Co5  1  0.500  0.597  0.833  1.0
  O  O6  1  0.500  0.845  0.933  1.0
  O  O7  1  0.000  0.766  0.769  1.0
  O  O8  1  0.000  0.672  0.433  1.0
  O  O9  1  0.000  0.328  0.567  1.0
  O  O10  1  0.000  0.234  0.231  1.0
  O  O11  1  0.500  0.155  0.067  1.0
  F  F12  1  0.500  0.722  0.265  1.0
  F  F13  1  0.500  0.844  0.602  1.0
  F  F14  1  0.000  0.624  0.104  1.0
  F  F15  1  0.000  0.376  0.896  1.0
  F  F16  1  0.500  0.156  0.398  1.0
  F  F17  1  0.500  0.278  0.735  1.0
[/CIF]
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The material described by CoOF is Hydrophilite-derived structured and crystallizes in the monoclinic P2/m space group. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to four equivalent O(1) and two equivalent F(3) atoms to form CoO4F2 octahedra that share corners with eight equivalent Co(3)O3F3 octahedra and edges with two equivalent Co(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. In the second Co site, Co(2) is bonded to one O(2), one O(3), two equivalent F(1), and two equivalent F(2) atoms to form CoO2F4 octahedra that share corners with four equivalent Co(3)O3F3 octahedra, corners with four equivalent Co(4)O4F2 octahedra, and edges with two equivalent Co(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the third Co site, Co(3) is bonded to one O(1), two equivalent O(2), one F(1), and two equivalent F(3) atoms to form CoO3F3 octahedra that share corners with four equivalent Co(2)O2F4 octahedra, corners with four equivalent Co(1)O4F2 octahedra, and edges with two equivalent Co(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the fourth Co site, Co(4) is bonded to four equivalent O(3) and two equivalent F(2) atoms to form CoO4F2 octahedra that share corners with eight equivalent Co(2)O2F4 octahedra and edges with two equivalent Co(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Co(3) and two equivalent Co(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Co(2) and two equivalent Co(3) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Co(2) and two equivalent Co(4) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Co(3) and two equivalent Co(2) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Co(4) and two equivalent Co(2) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Co(1) and two equivalent Co(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CoOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.958
_cell_length_b   4.595
_cell_length_c   13.594
_cell_angle_alpha   87.732
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   184.610
_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  0.000  0.000  0.000  1.0
  Co  Co1  1  0.000  0.947  0.330  1.0
  Co  Co2  1  0.000  0.053  0.670  1.0
  Co  Co3  1  0.500  0.403  0.167  1.0
  Co  Co4  1  0.500  0.500  0.500  1.0
  Co  Co5  1  0.500  0.597  0.833  1.0
  O  O6  1  0.500  0.845  0.933  1.0
  O  O7  1  0.000  0.766  0.769  1.0
  O  O8  1  0.000  0.672  0.433  1.0
  O  O9  1  0.000  0.328  0.567  1.0
  O  O10  1  0.000  0.234  0.231  1.0
  O  O11  1  0.500  0.155  0.067  1.0
  F  F12  1  0.500  0.722  0.265  1.0
  F  F13  1  0.500  0.844  0.602  1.0
  F  F14  1  0.000  0.624  0.104  1.0
  F  F15  1  0.000  0.376  0.896  1.0
  F  F16  1  0.500  0.156  0.398  1.0
  F  F17  1  0.500  0.278  0.735  1.0
[/CIF]
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