The material described by CoPO4F crystallizes in the triclinic P-1 space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form CoO4F2 octahedra that share corners with two equivalent Co(2)O4F2 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. In the second Co site, Co(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent F(1) atoms to form CoO4F2 octahedra that share corners with two equivalent Co(1)O4F2 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Co(1)O4F2 octahedra and corners with two equivalent Co(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 28-46°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Co(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Co(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Co(2) and one P(1) atom. F(1) is bonded in a bent 150 degrees geometry to one Co(1) and one Co(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CoPO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.266
_cell_length_b   5.295
_cell_length_c   7.391
_cell_angle_alpha   108.567
_cell_angle_beta   107.805
_cell_angle_gamma   95.601
_symmetry_Int_Tables_number   1
_cell_volume   181.642
_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  0.000  0.000  1.0
  Co  Co1  1  0.000  0.000  0.500  1.0
  P  P2  1  0.350  0.671  0.233  1.0
  P  P3  1  0.650  0.329  0.767  1.0
  O  O4  1  0.696  0.134  0.886  1.0
  O  O5  1  0.763  0.627  0.911  1.0
  O  O6  1  0.789  0.265  0.604  1.0
  O  O7  1  0.344  0.290  0.645  1.0
  O  O8  1  0.237  0.373  0.089  1.0
  O  O9  1  0.211  0.735  0.396  1.0
  O  O10  1  0.656  0.710  0.355  1.0
  O  O11  1  0.304  0.866  0.114  1.0
  F  F12  1  0.058  0.895  0.727  1.0
  F  F13  1  0.942  0.105  0.273  1.0
[/CIF]
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The material described by CoPO4F crystallizes in the triclinic P-1 space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form CoO4F2 octahedra that share corners with two equivalent Co(2)O4F2 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. In the second Co site, Co(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent F(1) atoms to form CoO4F2 octahedra that share corners with two equivalent Co(1)O4F2 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Co(1)O4F2 octahedra and corners with two equivalent Co(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 28-46°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Co(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Co(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Co(2) and one P(1) atom. F(1) is bonded in a bent 150 degrees geometry to one Co(1) and one Co(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CoPO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.266
_cell_length_b   5.295
_cell_length_c   7.391
_cell_angle_alpha   108.567
_cell_angle_beta   107.805
_cell_angle_gamma   95.601
_symmetry_Int_Tables_number   1
_cell_volume   181.642
_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  0.000  0.000  1.0
  Co  Co1  1  0.000  0.000  0.500  1.0
  P  P2  1  0.350  0.671  0.233  1.0
  P  P3  1  0.650  0.329  0.767  1.0
  O  O4  1  0.696  0.134  0.886  1.0
  O  O5  1  0.763  0.627  0.911  1.0
  O  O6  1  0.789  0.265  0.604  1.0
  O  O7  1  0.344  0.290  0.645  1.0
  O  O8  1  0.237  0.373  0.089  1.0
  O  O9  1  0.211  0.735  0.396  1.0
  O  O10  1  0.656  0.710  0.355  1.0
  O  O11  1  0.304  0.866  0.114  1.0
  F  F12  1  0.058  0.895  0.727  1.0
  F  F13  1  0.942  0.105  0.273  1.0
[/CIF]
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