The material structure described by Co2O3F is Hydrophilite-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), two equivalent O(3), two equivalent O(4), and one F(2) atom to form CoO5F octahedra that share corners with four equivalent Co(2)O4F2 octahedra, corners with four equivalent Co(4)O4F2 octahedra, and edges with two equivalent Co(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 46-52°. In the second Co site, Co(2) is bonded to one O(1), one 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(1)O5F octahedra, corners with four equivalent Co(3)O5F octahedra, and edges with two equivalent Co(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. In the third Co site, Co(3) is bonded to one O(2), two equivalent O(3), two equivalent O(4), and one F(1) atom to form CoO5F octahedra that share corners with four equivalent Co(2)O4F2 octahedra, corners with four equivalent Co(4)O4F2 octahedra, and edges with two equivalent Co(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 45-53°. In the fourth Co site, Co(4) is bonded to one O(1), one O(2), two equivalent O(4), one F(1), and one F(2) atom to form CoO4F2 octahedra that share corners with four equivalent Co(1)O5F octahedra, corners with four equivalent Co(3)O5F octahedra, and edges with two equivalent Co(2)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(1), one Co(2), and one Co(4) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Co(2), one Co(3), and one Co(4) 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. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Co(1), 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(2), one Co(3), and one Co(4) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Co(1), one Co(2), and one Co(4) atom. is represented by the CIF card [CIF]
data_Co2O3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.392
_cell_length_b   5.392
_cell_length_c   5.398
_cell_angle_alpha   67.036
_cell_angle_beta   104.274
_cell_angle_gamma   68.746
_symmetry_Int_Tables_number   1
_cell_volume   120.124
_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  0.534  0.744  0.790  1.0
  Co  Co1  1  1.000  0.502  0.497  1.0
  Co  Co2  1  0.462  0.247  0.214  1.0
  Co  Co3  1  0.999  0.004  0.996  1.0
  O  O4  1  0.823  0.749  0.074  1.0
  O  O5  1  0.180  0.253  0.927  1.0
  O  O6  1  0.303  0.194  0.506  1.0
  O  O7  1  0.305  0.698  1.000  1.0
  O  O8  1  0.700  0.797  0.506  1.0
  O  O9  1  0.698  0.305  1.000  1.0
  F  F10  1  0.786  0.256  0.530  1.0
  F  F11  1  0.211  0.751  0.460  1.0
[/CIF]
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The material structure described by Co2O3F is Hydrophilite-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), two equivalent O(3), two equivalent O(4), and one F(2) atom to form CoO5F octahedra that share corners with four equivalent Co(2)O4F2 octahedra, corners with four equivalent Co(4)O4F2 octahedra, and edges with two equivalent Co(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 46-52°. In the second Co site, Co(2) is bonded to one O(1), one 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(1)O5F octahedra, corners with four equivalent Co(3)O5F octahedra, and edges with two equivalent Co(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. In the third Co site, Co(3) is bonded to one O(2), two equivalent O(3), two equivalent O(4), and one F(1) atom to form CoO5F octahedra that share corners with four equivalent Co(2)O4F2 octahedra, corners with four equivalent Co(4)O4F2 octahedra, and edges with two equivalent Co(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 45-53°. In the fourth Co site, Co(4) is bonded to one O(1), one O(2), two equivalent O(4), one F(1), and one F(2) atom to form CoO4F2 octahedra that share corners with four equivalent Co(1)O5F octahedra, corners with four equivalent Co(3)O5F octahedra, and edges with two equivalent Co(2)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(1), one Co(2), and one Co(4) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Co(2), one Co(3), and one Co(4) 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. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Co(1), 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(2), one Co(3), and one Co(4) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Co(1), one Co(2), and one Co(4) atom. is represented by the CIF card [CIF]
data_Co2O3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.392
_cell_length_b   5.392
_cell_length_c   5.398
_cell_angle_alpha   67.036
_cell_angle_beta   104.274
_cell_angle_gamma   68.746
_symmetry_Int_Tables_number   1
_cell_volume   120.124
_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  0.534  0.744  0.790  1.0
  Co  Co1  1  1.000  0.502  0.497  1.0
  Co  Co2  1  0.462  0.247  0.214  1.0
  Co  Co3  1  0.999  0.004  0.996  1.0
  O  O4  1  0.823  0.749  0.074  1.0
  O  O5  1  0.180  0.253  0.927  1.0
  O  O6  1  0.303  0.194  0.506  1.0
  O  O7  1  0.305  0.698  1.000  1.0
  O  O8  1  0.700  0.797  0.506  1.0
  O  O9  1  0.698  0.305  1.000  1.0
  F  F10  1  0.786  0.256  0.530  1.0
  F  F11  1  0.211  0.751  0.460  1.0
[/CIF]
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