The compound described by Co2O3F 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(2), four equivalent O(3), and one F(1) atom to form CoO5F octahedra that share corners with eight equivalent Co(4)O4F2 octahedra and edges with two equivalent Co(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 46-52°. In the second Co site, Co(2) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. In the third Co site, Co(3) is bonded to four equivalent O(4) and two equivalent F(2) atoms to form CoO4F2 octahedra that share corners with eight equivalent Co(4)O4F2 octahedra and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. In the fourth Co site, Co(4) is bonded to one O(1), one O(2), one O(3), one O(4), one F(1), and one F(2) atom to form CoO4F2 octahedra that share corners with two equivalent Co(3)O4F2 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with four equivalent Co(1)O5F octahedra, and edges with two equivalent Co(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-52°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Co(2) and two equivalent Co(4) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Co(1) and two equivalent Co(4) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Co(4) and two equivalent Co(1) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Co(2), one Co(3), and one Co(4) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Co(1) and two equivalent Co(4) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Co(3) and two equivalent Co(4) atoms. is represented by the CIF file [CIF]
data_Co2O3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.252
_cell_length_b   9.252
_cell_length_c   4.388
_cell_angle_alpha   87.464
_cell_angle_beta   87.464
_cell_angle_gamma   36.999
_symmetry_Int_Tables_number   1
_cell_volume   225.775
_cell_formula_units_Z   4
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  0.743  0.743  0.474  1.0
  Co  Co1  1  0.257  0.257  0.526  1.0
  Co  Co2  1  0.000  0.000  0.500  1.0
  Co  Co3  1  0.500  0.500  0.500  1.0
  Co  Co4  1  0.371  0.879  0.001  1.0
  Co  Co5  1  0.121  0.629  0.999  1.0
  Co  Co6  1  0.879  0.371  0.001  1.0
  Co  Co7  1  0.629  0.121  0.999  1.0
  O  O8  1  0.077  0.077  0.812  1.0
  O  O9  1  0.328  0.328  0.809  1.0
  O  O10  1  0.953  0.451  0.695  1.0
  O  O11  1  0.702  0.200  0.693  1.0
  O  O12  1  0.451  0.953  0.695  1.0
  O  O13  1  0.200  0.702  0.693  1.0
  O  O14  1  0.800  0.298  0.307  1.0
  O  O15  1  0.047  0.549  0.305  1.0
  O  O16  1  0.549  0.047  0.305  1.0
  O  O17  1  0.298  0.800  0.307  1.0
  O  O18  1  0.923  0.923  0.188  1.0
  O  O19  1  0.672  0.672  0.191  1.0
  F  F20  1  0.819  0.819  0.779  1.0
  F  F21  1  0.572  0.572  0.787  1.0
  F  F22  1  0.428  0.428  0.213  1.0
  F  F23  1  0.181  0.181  0.221  1.0
[/CIF]
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The compound described by Co2O3F 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(2), four equivalent O(3), and one F(1) atom to form CoO5F octahedra that share corners with eight equivalent Co(4)O4F2 octahedra and edges with two equivalent Co(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 46-52°. In the second Co site, Co(2) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. In the third Co site, Co(3) is bonded to four equivalent O(4) and two equivalent F(2) atoms to form CoO4F2 octahedra that share corners with eight equivalent Co(4)O4F2 octahedra and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. In the fourth Co site, Co(4) is bonded to one O(1), one O(2), one O(3), one O(4), one F(1), and one F(2) atom to form CoO4F2 octahedra that share corners with two equivalent Co(3)O4F2 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with four equivalent Co(1)O5F octahedra, and edges with two equivalent Co(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-52°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Co(2) and two equivalent Co(4) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Co(1) and two equivalent Co(4) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Co(4) and two equivalent Co(1) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Co(2), one Co(3), and one Co(4) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Co(1) and two equivalent Co(4) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Co(3) and two equivalent Co(4) atoms. is represented by the CIF file [CIF]
data_Co2O3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.252
_cell_length_b   9.252
_cell_length_c   4.388
_cell_angle_alpha   87.464
_cell_angle_beta   87.464
_cell_angle_gamma   36.999
_symmetry_Int_Tables_number   1
_cell_volume   225.775
_cell_formula_units_Z   4
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  0.743  0.743  0.474  1.0
  Co  Co1  1  0.257  0.257  0.526  1.0
  Co  Co2  1  0.000  0.000  0.500  1.0
  Co  Co3  1  0.500  0.500  0.500  1.0
  Co  Co4  1  0.371  0.879  0.001  1.0
  Co  Co5  1  0.121  0.629  0.999  1.0
  Co  Co6  1  0.879  0.371  0.001  1.0
  Co  Co7  1  0.629  0.121  0.999  1.0
  O  O8  1  0.077  0.077  0.812  1.0
  O  O9  1  0.328  0.328  0.809  1.0
  O  O10  1  0.953  0.451  0.695  1.0
  O  O11  1  0.702  0.200  0.693  1.0
  O  O12  1  0.451  0.953  0.695  1.0
  O  O13  1  0.200  0.702  0.693  1.0
  O  O14  1  0.800  0.298  0.307  1.0
  O  O15  1  0.047  0.549  0.305  1.0
  O  O16  1  0.549  0.047  0.305  1.0
  O  O17  1  0.298  0.800  0.307  1.0
  O  O18  1  0.923  0.923  0.188  1.0
  O  O19  1  0.672  0.672  0.191  1.0
  F  F20  1  0.819  0.819  0.779  1.0
  F  F21  1  0.572  0.572  0.787  1.0
  F  F22  1  0.428  0.428  0.213  1.0
  F  F23  1  0.181  0.181  0.221  1.0
[/CIF]
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