The material structure described by Co3O5F is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(3), one O(5), two equivalent O(2), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with four equivalent Co(3)O4F2 octahedra, corners with four equivalent Co(2)O5F octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the second Co site, Co(2) is bonded to one O(2), two equivalent O(1), two equivalent O(5), and one F(1) atom to form CoO5F octahedra that share corners with four equivalent Co(3)O4F2 octahedra, corners with four equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 46-51°. In the third Co site, Co(3) is bonded to one O(1), one O(4), two equivalent O(3), and two equivalent F(1) atoms to form CoO4F2 octahedra that share corners with four equivalent Co(2)O5F octahedra, corners with four equivalent Co(1)O6 octahedra, and edges with two equivalent Co(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. There are five 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(2) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Co(2) and two equivalent Co(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Co(1) and two equivalent Co(3) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Co(3) and two equivalent Co(1) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Co(1) and two equivalent Co(2) atoms. F(1) is bonded in a distorted T-shaped geometry to one Co(2) and two equivalent Co(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Co3O5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.888
_cell_length_b   4.517
_cell_length_c   13.538
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   176.582
_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  0.000  0.720  0.000  1.0
  Co  Co1  1  0.000  0.777  0.342  1.0
  Co  Co2  1  0.000  0.785  0.658  1.0
  Co  Co3  1  0.500  0.215  0.158  1.0
  Co  Co4  1  0.500  0.280  0.500  1.0
  Co  Co5  1  0.500  0.223  0.842  1.0
  O  O6  1  0.500  0.944  0.271  1.0
  O  O7  1  0.500  0.906  0.939  1.0
  O  O8  1  0.500  0.985  0.596  1.0
  O  O9  1  0.000  0.056  0.771  1.0
  O  O10  1  0.000  0.015  0.096  1.0
  O  O11  1  0.000  0.094  0.439  1.0
  O  O12  1  0.000  0.470  0.563  1.0
  O  O13  1  0.000  0.420  0.901  1.0
  O  O14  1  0.500  0.530  0.063  1.0
  O  O15  1  0.500  0.580  0.401  1.0
  F  F16  1  0.000  0.438  0.231  1.0
  F  F17  1  0.500  0.562  0.731  1.0
[/CIF]
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The material structure described by Co3O5F is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(3), one O(5), two equivalent O(2), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with four equivalent Co(3)O4F2 octahedra, corners with four equivalent Co(2)O5F octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the second Co site, Co(2) is bonded to one O(2), two equivalent O(1), two equivalent O(5), and one F(1) atom to form CoO5F octahedra that share corners with four equivalent Co(3)O4F2 octahedra, corners with four equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 46-51°. In the third Co site, Co(3) is bonded to one O(1), one O(4), two equivalent O(3), and two equivalent F(1) atoms to form CoO4F2 octahedra that share corners with four equivalent Co(2)O5F octahedra, corners with four equivalent Co(1)O6 octahedra, and edges with two equivalent Co(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. There are five 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(2) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Co(2) and two equivalent Co(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Co(1) and two equivalent Co(3) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Co(3) and two equivalent Co(1) atoms. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Co(1) and two equivalent Co(2) atoms. F(1) is bonded in a distorted T-shaped geometry to one Co(2) and two equivalent Co(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Co3O5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.888
_cell_length_b   4.517
_cell_length_c   13.538
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   176.582
_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  0.000  0.720  0.000  1.0
  Co  Co1  1  0.000  0.777  0.342  1.0
  Co  Co2  1  0.000  0.785  0.658  1.0
  Co  Co3  1  0.500  0.215  0.158  1.0
  Co  Co4  1  0.500  0.280  0.500  1.0
  Co  Co5  1  0.500  0.223  0.842  1.0
  O  O6  1  0.500  0.944  0.271  1.0
  O  O7  1  0.500  0.906  0.939  1.0
  O  O8  1  0.500  0.985  0.596  1.0
  O  O9  1  0.000  0.056  0.771  1.0
  O  O10  1  0.000  0.015  0.096  1.0
  O  O11  1  0.000  0.094  0.439  1.0
  O  O12  1  0.000  0.470  0.563  1.0
  O  O13  1  0.000  0.420  0.901  1.0
  O  O14  1  0.500  0.530  0.063  1.0
  O  O15  1  0.500  0.580  0.401  1.0
  F  F16  1  0.000  0.438  0.231  1.0
  F  F17  1  0.500  0.562  0.731  1.0
[/CIF]
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