The material structure described by CsPdAlF6 crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 12-coordinate geometry to one F(4), three equivalent F(3), four equivalent F(1), and four equivalent F(2) atoms. Pd(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form PdF6 octahedra that share corners with two equivalent Pd(1)F6 octahedra and corners with four equivalent Al(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 48-58°. Al(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(4) atoms to form AlF6 octahedra that share corners with two equivalent Al(1)F6 octahedra and corners with four equivalent Pd(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 16-48°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 2-coordinate geometry to two equivalent Cs(1), one Pd(1), and one Al(1) atom. In the second F site, F(2) is bonded in a 2-coordinate geometry to two equivalent Cs(1), one Pd(1), and one Al(1) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to three equivalent Cs(1) and two equivalent Pd(1) atoms. In the fourth F site, F(4) is bonded in a linear geometry to one Cs(1) and two equivalent Al(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsAlPdF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.280
_cell_length_b   7.421
_cell_length_c   7.421
_cell_angle_alpha   61.821
_cell_angle_beta   60.627
_cell_angle_gamma   60.627
_symmetry_Int_Tables_number   1
_cell_volume   289.936
_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
  Al  Al0  1  0.500  0.000  1.000  1.0
  Al  Al1  1  0.000  0.000  0.000  1.0
  Cs  Cs2  1  0.610  0.640  0.640  1.0
  Cs  Cs3  1  0.390  0.360  0.360  1.0
  F  F4  1  0.359  0.953  0.292  1.0
  F  F5  1  0.103  0.047  0.708  1.0
  F  F6  1  0.641  0.708  0.047  1.0
  F  F7  1  0.897  0.292  0.953  1.0
  F  F8  1  0.641  0.047  0.708  1.0
  F  F9  1  0.897  0.953  0.292  1.0
  F  F10  1  0.359  0.292  0.953  1.0
  F  F11  1  0.103  0.708  0.047  1.0
  F  F12  1  0.101  0.649  0.649  1.0
  F  F13  1  0.899  0.351  0.351  1.0
  F  F14  1  0.726  0.024  0.024  1.0
  F  F15  1  0.274  0.976  0.976  1.0
  Pd  Pd16  1  0.000  0.000  0.500  1.0
  Pd  Pd17  1  0.000  0.500  0.000  1.0
[/CIF]
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The material structure described by CsPdAlF6 crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 12-coordinate geometry to one F(4), three equivalent F(3), four equivalent F(1), and four equivalent F(2) atoms. Pd(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form PdF6 octahedra that share corners with two equivalent Pd(1)F6 octahedra and corners with four equivalent Al(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 48-58°. Al(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(4) atoms to form AlF6 octahedra that share corners with two equivalent Al(1)F6 octahedra and corners with four equivalent Pd(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 16-48°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 2-coordinate geometry to two equivalent Cs(1), one Pd(1), and one Al(1) atom. In the second F site, F(2) is bonded in a 2-coordinate geometry to two equivalent Cs(1), one Pd(1), and one Al(1) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to three equivalent Cs(1) and two equivalent Pd(1) atoms. In the fourth F site, F(4) is bonded in a linear geometry to one Cs(1) and two equivalent Al(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsAlPdF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.280
_cell_length_b   7.421
_cell_length_c   7.421
_cell_angle_alpha   61.821
_cell_angle_beta   60.627
_cell_angle_gamma   60.627
_symmetry_Int_Tables_number   1
_cell_volume   289.936
_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
  Al  Al0  1  0.500  0.000  1.000  1.0
  Al  Al1  1  0.000  0.000  0.000  1.0
  Cs  Cs2  1  0.610  0.640  0.640  1.0
  Cs  Cs3  1  0.390  0.360  0.360  1.0
  F  F4  1  0.359  0.953  0.292  1.0
  F  F5  1  0.103  0.047  0.708  1.0
  F  F6  1  0.641  0.708  0.047  1.0
  F  F7  1  0.897  0.292  0.953  1.0
  F  F8  1  0.641  0.047  0.708  1.0
  F  F9  1  0.897  0.953  0.292  1.0
  F  F10  1  0.359  0.292  0.953  1.0
  F  F11  1  0.103  0.708  0.047  1.0
  F  F12  1  0.101  0.649  0.649  1.0
  F  F13  1  0.899  0.351  0.351  1.0
  F  F14  1  0.726  0.024  0.024  1.0
  F  F15  1  0.274  0.976  0.976  1.0
  Pd  Pd16  1  0.000  0.000  0.500  1.0
  Pd  Pd17  1  0.000  0.500  0.000  1.0
[/CIF]
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