The structure 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 one O(3), two equivalent O(1), one F(3), and two equivalent F(1) atoms to form CoO3F3 octahedra that share corners with four equivalent Co(3)O2F4 octahedra, corners with four equivalent Co(4)O4F2 octahedra, and edges with two equivalent Co(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-51°. In the second Co site, Co(2) is bonded to two equivalent O(2) and four equivalent F(2) atoms to form CoO2F4 octahedra that share corners with eight equivalent Co(4)O4F2 octahedra and edges with two equivalent Co(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. In the third Co site, Co(3) is bonded to two equivalent O(1) and four equivalent F(3) atoms to form CoO2F4 octahedra that share corners with eight equivalent Co(1)O3F3 octahedra and edges with two equivalent Co(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 45-51°. In the fourth Co site, Co(4) is bonded to two equivalent O(2), two equivalent O(3), one F(1), and one F(2) atom to form CoO4F2 octahedra that share corners with four equivalent Co(2)O2F4 octahedra, corners with four equivalent Co(1)O3F3 octahedra, and edges with two equivalent Co(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-51°. 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(4) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Co(1) and two equivalent Co(4) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Co(4) and two equivalent Co(1) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Co(4) and two equivalent Co(2) atoms. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Co(1) and two equivalent Co(3) atoms. is represented by the CIF file [CIF]
data_CoOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.890
_cell_length_b   4.710
_cell_length_c   13.958
_cell_angle_alpha   85.692
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   189.482
_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  0.084  0.835  1.0
  Co  Co1  1  0.000  0.916  0.165  1.0
  Co  Co2  1  0.000  0.000  0.500  1.0
  Co  Co3  1  0.500  0.500  0.000  1.0
  Co  Co4  1  0.500  0.467  0.329  1.0
  Co  Co5  1  0.500  0.533  0.671  1.0
  O  O6  1  0.500  0.761  0.104  1.0
  O  O7  1  0.000  0.715  0.607  1.0
  O  O8  1  0.000  0.637  0.263  1.0
  O  O9  1  0.000  0.285  0.393  1.0
  O  O10  1  0.000  0.363  0.737  1.0
  O  O11  1  0.500  0.239  0.896  1.0
  F  F12  1  0.500  0.890  0.772  1.0
  F  F13  1  0.500  0.790  0.434  1.0
  F  F14  1  0.000  0.749  0.930  1.0
  F  F15  1  0.000  0.251  0.070  1.0
  F  F16  1  0.500  0.110  0.228  1.0
  F  F17  1  0.500  0.210  0.566  1.0
[/CIF]
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The structure 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 one O(3), two equivalent O(1), one F(3), and two equivalent F(1) atoms to form CoO3F3 octahedra that share corners with four equivalent Co(3)O2F4 octahedra, corners with four equivalent Co(4)O4F2 octahedra, and edges with two equivalent Co(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-51°. In the second Co site, Co(2) is bonded to two equivalent O(2) and four equivalent F(2) atoms to form CoO2F4 octahedra that share corners with eight equivalent Co(4)O4F2 octahedra and edges with two equivalent Co(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. In the third Co site, Co(3) is bonded to two equivalent O(1) and four equivalent F(3) atoms to form CoO2F4 octahedra that share corners with eight equivalent Co(1)O3F3 octahedra and edges with two equivalent Co(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 45-51°. In the fourth Co site, Co(4) is bonded to two equivalent O(2), two equivalent O(3), one F(1), and one F(2) atom to form CoO4F2 octahedra that share corners with four equivalent Co(2)O2F4 octahedra, corners with four equivalent Co(1)O3F3 octahedra, and edges with two equivalent Co(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-51°. 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(4) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Co(1) and two equivalent Co(4) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Co(4) and two equivalent Co(1) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Co(4) and two equivalent Co(2) atoms. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Co(1) and two equivalent Co(3) atoms. is represented by the CIF file [CIF]
data_CoOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.890
_cell_length_b   4.710
_cell_length_c   13.958
_cell_angle_alpha   85.692
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   189.482
_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  0.084  0.835  1.0
  Co  Co1  1  0.000  0.916  0.165  1.0
  Co  Co2  1  0.000  0.000  0.500  1.0
  Co  Co3  1  0.500  0.500  0.000  1.0
  Co  Co4  1  0.500  0.467  0.329  1.0
  Co  Co5  1  0.500  0.533  0.671  1.0
  O  O6  1  0.500  0.761  0.104  1.0
  O  O7  1  0.000  0.715  0.607  1.0
  O  O8  1  0.000  0.637  0.263  1.0
  O  O9  1  0.000  0.285  0.393  1.0
  O  O10  1  0.000  0.363  0.737  1.0
  O  O11  1  0.500  0.239  0.896  1.0
  F  F12  1  0.500  0.890  0.772  1.0
  F  F13  1  0.500  0.790  0.434  1.0
  F  F14  1  0.000  0.749  0.930  1.0
  F  F15  1  0.000  0.251  0.070  1.0
  F  F16  1  0.500  0.110  0.228  1.0
  F  F17  1  0.500  0.210  0.566  1.0
[/CIF]
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