The crystal structure described by CaPdF4 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form distorted CaF6 octahedra that share corners with four equivalent Ca(1)F6 octahedra and corners with eight equivalent Pd(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 57-64°. Pd(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form PdF6 octahedra that share corners with four equivalent Pd(1)F6 octahedra and corners with eight equivalent Ca(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 57-64°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Ca(1) and two equivalent Pd(1) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to two equivalent Ca(1) and one Pd(1) atom. is represented by the CIF card [CIF]
data_CaPdF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.531
_cell_length_b   5.522
_cell_length_c   5.559
_cell_angle_alpha   87.764
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   169.671
_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
  Ca  Ca0  1  0.500  0.500  0.000  1.0
  Ca  Ca1  1  0.000  0.500  0.500  1.0
  Pd  Pd2  1  0.500  0.000  0.500  1.0
  Pd  Pd3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.824  0.167  0.316  1.0
  F  F5  1  0.324  0.833  0.184  1.0
  F  F6  1  0.159  0.337  0.850  1.0
  F  F7  1  0.659  0.663  0.650  1.0
  F  F8  1  0.176  0.833  0.684  1.0
  F  F9  1  0.676  0.167  0.816  1.0
  F  F10  1  0.841  0.663  0.150  1.0
  F  F11  1  0.341  0.337  0.350  1.0
[/CIF]
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The crystal structure described by CaPdF4 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form distorted CaF6 octahedra that share corners with four equivalent Ca(1)F6 octahedra and corners with eight equivalent Pd(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 57-64°. Pd(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form PdF6 octahedra that share corners with four equivalent Pd(1)F6 octahedra and corners with eight equivalent Ca(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 57-64°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Ca(1) and two equivalent Pd(1) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to two equivalent Ca(1) and one Pd(1) atom. is represented by the CIF card [CIF]
data_CaPdF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.531
_cell_length_b   5.522
_cell_length_c   5.559
_cell_angle_alpha   87.764
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   169.671
_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
  Ca  Ca0  1  0.500  0.500  0.000  1.0
  Ca  Ca1  1  0.000  0.500  0.500  1.0
  Pd  Pd2  1  0.500  0.000  0.500  1.0
  Pd  Pd3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.824  0.167  0.316  1.0
  F  F5  1  0.324  0.833  0.184  1.0
  F  F6  1  0.159  0.337  0.850  1.0
  F  F7  1  0.659  0.663  0.650  1.0
  F  F8  1  0.176  0.833  0.684  1.0
  F  F9  1  0.676  0.167  0.816  1.0
  F  F10  1  0.841  0.663  0.150  1.0
  F  F11  1  0.341  0.337  0.350  1.0
[/CIF]
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