The material structure described by Au3Cu is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded to four equivalent Au(1), four equivalent Au(2), and four equivalent Cu(1) atoms to form distorted AuCu4Au8 cuboctahedra that share corners with twelve equivalent Au(1)Cu4Au8 cuboctahedra, edges with eight equivalent Au(1)Cu4Au8 cuboctahedra, edges with eight equivalent Cu(1)Au12 cuboctahedra, faces with four equivalent Cu(1)Au12 cuboctahedra, and faces with ten equivalent Au(1)Cu4Au8 cuboctahedra. In the second Au site, Au(2) is bonded in a distorted square co-planar geometry to eight equivalent Au(1) and four equivalent Cu(1) atoms. Cu(1) is bonded to four equivalent Au(2) and eight equivalent Au(1) atoms to form CuAu12 cuboctahedra that share corners with four equivalent Cu(1)Au12 cuboctahedra, edges with eight equivalent Cu(1)Au12 cuboctahedra, edges with sixteen equivalent Au(1)Cu4Au8 cuboctahedra, faces with four equivalent Cu(1)Au12 cuboctahedra, and faces with eight equivalent Au(1)Cu4Au8 cuboctahedra. is represented by the CIF card [CIF]
data_CuAu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.959
_cell_length_b   4.959
_cell_length_c   4.959
_cell_angle_alpha   132.663
_cell_angle_beta   132.663
_cell_angle_gamma   69.183
_symmetry_Int_Tables_number   1
_cell_volume   64.703
_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
  Cu  Cu0  1  0.000  0.000  0.000  1.0
  Au  Au1  1  0.750  0.250  0.500  1.0
  Au  Au2  1  0.250  0.750  0.500  1.0
  Au  Au3  1  0.500  0.500  0.000  1.0
[/CIF]
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The material structure described by Au3Cu is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded to four equivalent Au(1), four equivalent Au(2), and four equivalent Cu(1) atoms to form distorted AuCu4Au8 cuboctahedra that share corners with twelve equivalent Au(1)Cu4Au8 cuboctahedra, edges with eight equivalent Au(1)Cu4Au8 cuboctahedra, edges with eight equivalent Cu(1)Au12 cuboctahedra, faces with four equivalent Cu(1)Au12 cuboctahedra, and faces with ten equivalent Au(1)Cu4Au8 cuboctahedra. In the second Au site, Au(2) is bonded in a distorted square co-planar geometry to eight equivalent Au(1) and four equivalent Cu(1) atoms. Cu(1) is bonded to four equivalent Au(2) and eight equivalent Au(1) atoms to form CuAu12 cuboctahedra that share corners with four equivalent Cu(1)Au12 cuboctahedra, edges with eight equivalent Cu(1)Au12 cuboctahedra, edges with sixteen equivalent Au(1)Cu4Au8 cuboctahedra, faces with four equivalent Cu(1)Au12 cuboctahedra, and faces with eight equivalent Au(1)Cu4Au8 cuboctahedra. is represented by the CIF card [CIF]
data_CuAu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.959
_cell_length_b   4.959
_cell_length_c   4.959
_cell_angle_alpha   132.663
_cell_angle_beta   132.663
_cell_angle_gamma   69.183
_symmetry_Int_Tables_number   1
_cell_volume   64.703
_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
  Cu  Cu0  1  0.000  0.000  0.000  1.0
  Au  Au1  1  0.750  0.250  0.500  1.0
  Au  Au2  1  0.250  0.750  0.500  1.0
  Au  Au3  1  0.500  0.500  0.000  1.0
[/CIF]
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