The material structure described by CeCuAl3 crystallizes in the tetragonal I-4m2 space group. Ce(1) is bonded in a 16-coordinate geometry to four equivalent Cu(1), four equivalent Al(2), and eight equivalent Al(1) atoms. Cu(1) is bonded to four equivalent Ce(1), four equivalent Al(1), and four equivalent Al(2) atoms to form distorted CuCe4Al8 tetrahedra that share corners with four equivalent Al(2)Ce4Al4Cu4 cuboctahedra, corners with twelve equivalent Cu(1)Ce4Al8 tetrahedra, edges with two equivalent Al(2)Ce4Al4Cu4 cuboctahedra, faces with four equivalent Al(2)Ce4Al4Cu4 cuboctahedra, and faces with four equivalent Cu(1)Ce4Al8 tetrahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 9-coordinate geometry to four equivalent Ce(1), two equivalent Cu(1), one Al(1), and two equivalent Al(2) atoms. In the second Al site, Al(2) is bonded to four equivalent Ce(1), four equivalent Cu(1), and four equivalent Al(1) atoms to form AlCe4Al4Cu4 cuboctahedra that share corners with twelve equivalent Al(2)Ce4Al4Cu4 cuboctahedra, corners with four equivalent Cu(1)Ce4Al8 tetrahedra, edges with two equivalent Cu(1)Ce4Al8 tetrahedra, faces with four equivalent Al(2)Ce4Al4Cu4 cuboctahedra, and faces with four equivalent Cu(1)Ce4Al8 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CeAl3Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.130
_cell_length_b   6.130
_cell_length_c   6.130
_cell_angle_alpha   139.715
_cell_angle_beta   139.715
_cell_angle_gamma   58.287
_symmetry_Int_Tables_number   1
_cell_volume   95.452
_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
  Ce  Ce0  1  0.000  0.000  0.000  1.0
  Al  Al1  1  0.618  0.618  0.000  1.0
  Al  Al2  1  0.382  0.382  0.000  1.0
  Al  Al3  1  0.750  0.250  0.500  1.0
  Cu  Cu4  1  0.250  0.750  0.500  1.0
[/CIF]
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The material structure described by CeCuAl3 crystallizes in the tetragonal I-4m2 space group. Ce(1) is bonded in a 16-coordinate geometry to four equivalent Cu(1), four equivalent Al(2), and eight equivalent Al(1) atoms. Cu(1) is bonded to four equivalent Ce(1), four equivalent Al(1), and four equivalent Al(2) atoms to form distorted CuCe4Al8 tetrahedra that share corners with four equivalent Al(2)Ce4Al4Cu4 cuboctahedra, corners with twelve equivalent Cu(1)Ce4Al8 tetrahedra, edges with two equivalent Al(2)Ce4Al4Cu4 cuboctahedra, faces with four equivalent Al(2)Ce4Al4Cu4 cuboctahedra, and faces with four equivalent Cu(1)Ce4Al8 tetrahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 9-coordinate geometry to four equivalent Ce(1), two equivalent Cu(1), one Al(1), and two equivalent Al(2) atoms. In the second Al site, Al(2) is bonded to four equivalent Ce(1), four equivalent Cu(1), and four equivalent Al(1) atoms to form AlCe4Al4Cu4 cuboctahedra that share corners with twelve equivalent Al(2)Ce4Al4Cu4 cuboctahedra, corners with four equivalent Cu(1)Ce4Al8 tetrahedra, edges with two equivalent Cu(1)Ce4Al8 tetrahedra, faces with four equivalent Al(2)Ce4Al4Cu4 cuboctahedra, and faces with four equivalent Cu(1)Ce4Al8 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CeAl3Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.130
_cell_length_b   6.130
_cell_length_c   6.130
_cell_angle_alpha   139.715
_cell_angle_beta   139.715
_cell_angle_gamma   58.287
_symmetry_Int_Tables_number   1
_cell_volume   95.452
_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
  Ce  Ce0  1  0.000  0.000  0.000  1.0
  Al  Al1  1  0.618  0.618  0.000  1.0
  Al  Al2  1  0.382  0.382  0.000  1.0
  Al  Al3  1  0.750  0.250  0.500  1.0
  Cu  Cu4  1  0.250  0.750  0.500  1.0
[/CIF]
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