The material described by Au3Hg is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded to eight Au(1,1) and four equivalent Hg(1) atoms to form distorted AuHg4Au8 cuboctahedra that share corners with four equivalent Hg(1)Au12 cuboctahedra; corners with fourteen Au(1,1)Hg4Au8 cuboctahedra; edges with six equivalent Hg(1)Au12 cuboctahedra; edges with twelve Au(1,1)Hg4Au8 cuboctahedra; faces with four equivalent Hg(1)Au12 cuboctahedra; and faces with sixteen Au(1,1)Hg4Au8 cuboctahedra. In the second Au site, Au(1) is bonded to eight Au(1,1) and four equivalent Hg(1) atoms to form distorted AuHg4Au8 cuboctahedra that share corners with four equivalent Hg(1)Au12 cuboctahedra; corners with fourteen Au(1,1)Hg4Au8 cuboctahedra; edges with six equivalent Hg(1)Au12 cuboctahedra; edges with twelve Au(1,1)Hg4Au8 cuboctahedra; faces with four equivalent Hg(1)Au12 cuboctahedra; and faces with sixteen Au(1,1)Hg4Au8 cuboctahedra. Hg(1) is bonded to twelve Au(1,1) atoms to form HgAu12 cuboctahedra that share corners with six equivalent Hg(1)Au12 cuboctahedra; corners with twelve Au(1,1)Hg4Au8 cuboctahedra; edges with eighteen Au(1,1)Hg4Au8 cuboctahedra; faces with eight equivalent Hg(1)Au12 cuboctahedra; and faces with twelve Au(1,1)Hg4Au8 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_HgAu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.858
_cell_length_b   5.858
_cell_length_c   4.983
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   148.087
_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
  Hg  Hg0  1  0.333  0.667  0.750  1.0
  Hg  Hg1  1  0.667  0.333  0.250  1.0
  Au  Au2  1  0.165  0.330  0.250  1.0
  Au  Au3  1  0.670  0.835  0.250  1.0
  Au  Au4  1  0.165  0.835  0.250  1.0
  Au  Au5  1  0.835  0.670  0.750  1.0
  Au  Au6  1  0.330  0.165  0.750  1.0
  Au  Au7  1  0.835  0.165  0.750  1.0
[/CIF]
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The material described by Au3Hg is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded to eight Au(1,1) and four equivalent Hg(1) atoms to form distorted AuHg4Au8 cuboctahedra that share corners with four equivalent Hg(1)Au12 cuboctahedra; corners with fourteen Au(1,1)Hg4Au8 cuboctahedra; edges with six equivalent Hg(1)Au12 cuboctahedra; edges with twelve Au(1,1)Hg4Au8 cuboctahedra; faces with four equivalent Hg(1)Au12 cuboctahedra; and faces with sixteen Au(1,1)Hg4Au8 cuboctahedra. In the second Au site, Au(1) is bonded to eight Au(1,1) and four equivalent Hg(1) atoms to form distorted AuHg4Au8 cuboctahedra that share corners with four equivalent Hg(1)Au12 cuboctahedra; corners with fourteen Au(1,1)Hg4Au8 cuboctahedra; edges with six equivalent Hg(1)Au12 cuboctahedra; edges with twelve Au(1,1)Hg4Au8 cuboctahedra; faces with four equivalent Hg(1)Au12 cuboctahedra; and faces with sixteen Au(1,1)Hg4Au8 cuboctahedra. Hg(1) is bonded to twelve Au(1,1) atoms to form HgAu12 cuboctahedra that share corners with six equivalent Hg(1)Au12 cuboctahedra; corners with twelve Au(1,1)Hg4Au8 cuboctahedra; edges with eighteen Au(1,1)Hg4Au8 cuboctahedra; faces with eight equivalent Hg(1)Au12 cuboctahedra; and faces with twelve Au(1,1)Hg4Au8 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_HgAu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.858
_cell_length_b   5.858
_cell_length_c   4.983
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   148.087
_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
  Hg  Hg0  1  0.333  0.667  0.750  1.0
  Hg  Hg1  1  0.667  0.333  0.250  1.0
  Au  Au2  1  0.165  0.330  0.250  1.0
  Au  Au3  1  0.670  0.835  0.250  1.0
  Au  Au4  1  0.165  0.835  0.250  1.0
  Au  Au5  1  0.835  0.670  0.750  1.0
  Au  Au6  1  0.330  0.165  0.750  1.0
  Au  Au7  1  0.835  0.165  0.750  1.0
[/CIF]
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