The material structure described by PdF3 crystallizes in the trigonal P321 space group. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form corner-sharing PdF6 octahedra. The corner-sharing octahedral tilt angles are 39°. In the second Pd site, Pd(2) is bonded to six equivalent F(1) atoms to form distorted corner-sharing PdF6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 32°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Pd(1) and one Pd(2) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent Pd(1) atoms. is represented by the CIF file [CIF]
data_PdF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.203
_cell_length_b   5.203
_cell_length_c   7.253
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   170.031
_cell_formula_units_Z   3
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
  Pd  Pd0  1  0.667  0.333  0.342  1.0
  Pd  Pd1  1  0.333  0.667  0.658  1.0
  Pd  Pd2  1  0.000  0.000  0.000  1.0
  F  F3  1  0.660  0.937  0.816  1.0
  F  F4  1  0.063  0.723  0.816  1.0
  F  F5  1  0.277  0.340  0.816  1.0
  F  F6  1  0.627  0.627  0.500  1.0
  F  F7  1  0.373  0.000  0.500  1.0
  F  F8  1  1.000  0.373  0.500  1.0
  F  F9  1  0.937  0.660  0.184  1.0
  F  F10  1  0.340  0.277  0.184  1.0
  F  F11  1  0.723  0.063  0.184  1.0
[/CIF]
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The material structure described by PdF3 crystallizes in the trigonal P321 space group. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form corner-sharing PdF6 octahedra. The corner-sharing octahedral tilt angles are 39°. In the second Pd site, Pd(2) is bonded to six equivalent F(1) atoms to form distorted corner-sharing PdF6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 32°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Pd(1) and one Pd(2) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent Pd(1) atoms. is represented by the CIF file [CIF]
data_PdF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.203
_cell_length_b   5.203
_cell_length_c   7.253
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   170.031
_cell_formula_units_Z   3
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
  Pd  Pd0  1  0.667  0.333  0.342  1.0
  Pd  Pd1  1  0.333  0.667  0.658  1.0
  Pd  Pd2  1  0.000  0.000  0.000  1.0
  F  F3  1  0.660  0.937  0.816  1.0
  F  F4  1  0.063  0.723  0.816  1.0
  F  F5  1  0.277  0.340  0.816  1.0
  F  F6  1  0.627  0.627  0.500  1.0
  F  F7  1  0.373  0.000  0.500  1.0
  F  F8  1  1.000  0.373  0.500  1.0
  F  F9  1  0.937  0.660  0.184  1.0
  F  F10  1  0.340  0.277  0.184  1.0
  F  F11  1  0.723  0.063  0.184  1.0
[/CIF]
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