The compound described by PdAsSe crystallizes in the cubic P2_13 space group. Pd(1) is bonded to three equivalent As(1) and three equivalent Se(1) atoms to form PdAs3Se3 octahedra that share corners with twelve equivalent Pd(1)As3Se3 octahedra, corners with three equivalent As(1)Pd3Se tetrahedra, and corners with three equivalent Se(1)AsPd3 tetrahedra. The corner-sharing octahedral tilt angles range from 64-65°. As(1) is bonded to three equivalent Pd(1) and one Se(1) atom to form distorted AsPd3Se tetrahedra that share corners with three equivalent Pd(1)As3Se3 octahedra, corners with six equivalent As(1)Pd3Se tetrahedra, and corners with nine equivalent Se(1)AsPd3 tetrahedra. The corner-sharing octahedral tilt angles are 77°. Se(1) is bonded to three equivalent Pd(1) and one As(1) atom to form SeAsPd3 tetrahedra that share corners with three equivalent Pd(1)As3Se3 octahedra, corners with six equivalent Se(1)AsPd3 tetrahedra, and corners with nine equivalent As(1)Pd3Se tetrahedra. The corner-sharing octahedral tilt angles are 78°. is represented by the CIF file [CIF]
data_AsPdSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.142
_cell_length_b   6.142
_cell_length_c   6.142
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   231.649
_cell_formula_units_Z   4
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
  As  As0  1  0.116  0.884  0.384  1.0
  As  As1  1  0.884  0.384  0.116  1.0
  As  As2  1  0.616  0.616  0.616  1.0
  As  As3  1  0.384  0.116  0.884  1.0
  Pd  Pd4  1  0.993  0.507  0.493  1.0
  Pd  Pd5  1  0.507  0.493  0.993  1.0
  Pd  Pd6  1  0.493  0.993  0.507  1.0
  Pd  Pd7  1  0.007  0.007  0.007  1.0
  Se  Se8  1  0.113  0.613  0.887  1.0
  Se  Se9  1  0.887  0.113  0.613  1.0
  Se  Se10  1  0.613  0.887  0.113  1.0
  Se  Se11  1  0.387  0.387  0.387  1.0
[/CIF]
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The compound described by PdAsSe crystallizes in the cubic P2_13 space group. Pd(1) is bonded to three equivalent As(1) and three equivalent Se(1) atoms to form PdAs3Se3 octahedra that share corners with twelve equivalent Pd(1)As3Se3 octahedra, corners with three equivalent As(1)Pd3Se tetrahedra, and corners with three equivalent Se(1)AsPd3 tetrahedra. The corner-sharing octahedral tilt angles range from 64-65°. As(1) is bonded to three equivalent Pd(1) and one Se(1) atom to form distorted AsPd3Se tetrahedra that share corners with three equivalent Pd(1)As3Se3 octahedra, corners with six equivalent As(1)Pd3Se tetrahedra, and corners with nine equivalent Se(1)AsPd3 tetrahedra. The corner-sharing octahedral tilt angles are 77°. Se(1) is bonded to three equivalent Pd(1) and one As(1) atom to form SeAsPd3 tetrahedra that share corners with three equivalent Pd(1)As3Se3 octahedra, corners with six equivalent Se(1)AsPd3 tetrahedra, and corners with nine equivalent As(1)Pd3Se tetrahedra. The corner-sharing octahedral tilt angles are 78°. is represented by the CIF file [CIF]
data_AsPdSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.142
_cell_length_b   6.142
_cell_length_c   6.142
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   231.649
_cell_formula_units_Z   4
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
  As  As0  1  0.116  0.884  0.384  1.0
  As  As1  1  0.884  0.384  0.116  1.0
  As  As2  1  0.616  0.616  0.616  1.0
  As  As3  1  0.384  0.116  0.884  1.0
  Pd  Pd4  1  0.993  0.507  0.493  1.0
  Pd  Pd5  1  0.507  0.493  0.993  1.0
  Pd  Pd6  1  0.493  0.993  0.507  1.0
  Pd  Pd7  1  0.007  0.007  0.007  1.0
  Se  Se8  1  0.113  0.613  0.887  1.0
  Se  Se9  1  0.887  0.113  0.613  1.0
  Se  Se10  1  0.613  0.887  0.113  1.0
  Se  Se11  1  0.387  0.387  0.387  1.0
[/CIF]
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