The material described by UPdAs2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal P4/nmm space group. U(1) is bonded to four equivalent Pd(1), four equivalent As(1), and four equivalent As(2) atoms to form distorted UAs8Pd4 cuboctahedra that share corners with four equivalent U(1)As8Pd4 cuboctahedra, edges with eight equivalent U(1)As8Pd4 cuboctahedra, edges with eight equivalent Pd(1)U4As4Pd4 cuboctahedra, faces with four equivalent U(1)As8Pd4 cuboctahedra, and faces with four equivalent Pd(1)U4As4Pd4 cuboctahedra. Pd(1) is bonded to four equivalent U(1), four equivalent Pd(1), and four equivalent As(2) atoms to form PdU4As4Pd4 cuboctahedra that share corners with four equivalent Pd(1)U4As4Pd4 cuboctahedra, edges with eight equivalent U(1)As8Pd4 cuboctahedra, faces with four equivalent U(1)As8Pd4 cuboctahedra, and faces with eight equivalent Pd(1)U4As4Pd4 cuboctahedra. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 8-coordinate geometry to four equivalent U(1) and four equivalent As(1) atoms. In the second As site, As(2) is bonded in a 8-coordinate geometry to four equivalent U(1) and four equivalent Pd(1) atoms. is represented by the CIF file [CIF]
data_UAs2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.979
_cell_length_b   3.979
_cell_length_c   9.749
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   154.362
_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
  U  U0  1  0.500  0.000  0.765  1.0
  U  U1  1  0.000  0.500  0.235  1.0
  As  As2  1  0.500  0.500  0.000  1.0
  As  As3  1  0.000  0.000  0.000  1.0
  As  As4  1  0.500  0.000  0.319  1.0
  As  As5  1  0.000  0.500  0.681  1.0
  Pd  Pd6  1  0.500  0.500  0.500  1.0
  Pd  Pd7  1  0.000  0.000  0.500  1.0
[/CIF]
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The material described by UPdAs2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal P4/nmm space group. U(1) is bonded to four equivalent Pd(1), four equivalent As(1), and four equivalent As(2) atoms to form distorted UAs8Pd4 cuboctahedra that share corners with four equivalent U(1)As8Pd4 cuboctahedra, edges with eight equivalent U(1)As8Pd4 cuboctahedra, edges with eight equivalent Pd(1)U4As4Pd4 cuboctahedra, faces with four equivalent U(1)As8Pd4 cuboctahedra, and faces with four equivalent Pd(1)U4As4Pd4 cuboctahedra. Pd(1) is bonded to four equivalent U(1), four equivalent Pd(1), and four equivalent As(2) atoms to form PdU4As4Pd4 cuboctahedra that share corners with four equivalent Pd(1)U4As4Pd4 cuboctahedra, edges with eight equivalent U(1)As8Pd4 cuboctahedra, faces with four equivalent U(1)As8Pd4 cuboctahedra, and faces with eight equivalent Pd(1)U4As4Pd4 cuboctahedra. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 8-coordinate geometry to four equivalent U(1) and four equivalent As(1) atoms. In the second As site, As(2) is bonded in a 8-coordinate geometry to four equivalent U(1) and four equivalent Pd(1) atoms. is represented by the CIF file [CIF]
data_UAs2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.979
_cell_length_b   3.979
_cell_length_c   9.749
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   154.362
_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
  U  U0  1  0.500  0.000  0.765  1.0
  U  U1  1  0.000  0.500  0.235  1.0
  As  As2  1  0.500  0.500  0.000  1.0
  As  As3  1  0.000  0.000  0.000  1.0
  As  As4  1  0.500  0.000  0.319  1.0
  As  As5  1  0.000  0.500  0.681  1.0
  Pd  Pd6  1  0.500  0.500  0.500  1.0
  Pd  Pd7  1  0.000  0.000  0.500  1.0
[/CIF]
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