The compound described by PuAl3 is Uranium Silicide structured and crystallizes in the tetragonal P4/mmm space group. Pu(1) is bonded to four equivalent Al(1) and eight equivalent Al(2) atoms to form PuAl12 cuboctahedra that share corners with twelve equivalent Pu(1)Al12 cuboctahedra, edges with eight equivalent Al(1)Pu4Al8 cuboctahedra, edges with sixteen equivalent Al(2)Pu4Al8 cuboctahedra, faces with four equivalent Al(1)Pu4Al8 cuboctahedra, faces with six equivalent Pu(1)Al12 cuboctahedra, and faces with eight equivalent Al(2)Pu4Al8 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to four equivalent Pu(1) and eight equivalent Al(2) atoms to form distorted AlPu4Al8 cuboctahedra that share corners with twelve equivalent Al(1)Pu4Al8 cuboctahedra, edges with eight equivalent Pu(1)Al12 cuboctahedra, edges with sixteen equivalent Al(2)Pu4Al8 cuboctahedra, faces with four equivalent Pu(1)Al12 cuboctahedra, faces with six equivalent Al(1)Pu4Al8 cuboctahedra, and faces with eight equivalent Al(2)Pu4Al8 cuboctahedra. In the second Al site, Al(2) is bonded to four equivalent Pu(1), four equivalent Al(1), and four equivalent Al(2) atoms to form distorted AlPu4Al8 cuboctahedra that share corners with twelve equivalent Al(2)Pu4Al8 cuboctahedra, edges with eight equivalent Pu(1)Al12 cuboctahedra, edges with eight equivalent Al(1)Pu4Al8 cuboctahedra, edges with eight equivalent Al(2)Pu4Al8 cuboctahedra, faces with four equivalent Pu(1)Al12 cuboctahedra, faces with four equivalent Al(1)Pu4Al8 cuboctahedra, and faces with ten equivalent Al(2)Pu4Al8 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_PuAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.261
_cell_length_b   4.251
_cell_length_c   4.250
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   76.977
_cell_formula_units_Z   1
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
  Pu  Pu0  1  0.000  0.000  0.000  1.0
  Al  Al1  1  0.000  0.500  0.500  1.0
  Al  Al2  1  0.500  0.500  0.000  1.0
  Al  Al3  1  0.500  0.000  0.500  1.0
[/CIF]
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The compound described by PuAl3 is Uranium Silicide structured and crystallizes in the tetragonal P4/mmm space group. Pu(1) is bonded to four equivalent Al(1) and eight equivalent Al(2) atoms to form PuAl12 cuboctahedra that share corners with twelve equivalent Pu(1)Al12 cuboctahedra, edges with eight equivalent Al(1)Pu4Al8 cuboctahedra, edges with sixteen equivalent Al(2)Pu4Al8 cuboctahedra, faces with four equivalent Al(1)Pu4Al8 cuboctahedra, faces with six equivalent Pu(1)Al12 cuboctahedra, and faces with eight equivalent Al(2)Pu4Al8 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to four equivalent Pu(1) and eight equivalent Al(2) atoms to form distorted AlPu4Al8 cuboctahedra that share corners with twelve equivalent Al(1)Pu4Al8 cuboctahedra, edges with eight equivalent Pu(1)Al12 cuboctahedra, edges with sixteen equivalent Al(2)Pu4Al8 cuboctahedra, faces with four equivalent Pu(1)Al12 cuboctahedra, faces with six equivalent Al(1)Pu4Al8 cuboctahedra, and faces with eight equivalent Al(2)Pu4Al8 cuboctahedra. In the second Al site, Al(2) is bonded to four equivalent Pu(1), four equivalent Al(1), and four equivalent Al(2) atoms to form distorted AlPu4Al8 cuboctahedra that share corners with twelve equivalent Al(2)Pu4Al8 cuboctahedra, edges with eight equivalent Pu(1)Al12 cuboctahedra, edges with eight equivalent Al(1)Pu4Al8 cuboctahedra, edges with eight equivalent Al(2)Pu4Al8 cuboctahedra, faces with four equivalent Pu(1)Al12 cuboctahedra, faces with four equivalent Al(1)Pu4Al8 cuboctahedra, and faces with ten equivalent Al(2)Pu4Al8 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_PuAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.261
_cell_length_b   4.251
_cell_length_c   4.250
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   76.977
_cell_formula_units_Z   1
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
  Pu  Pu0  1  0.000  0.000  0.000  1.0
  Al  Al1  1  0.000  0.500  0.500  1.0
  Al  Al2  1  0.500  0.500  0.000  1.0
  Al  Al3  1  0.500  0.000  0.500  1.0
[/CIF]
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