The crystal structure described by Au3Cl is beta Cu3Ti-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 Cl(1) atoms to form distorted AuAu8Cl4 cuboctahedra that share corners with twelve equivalent Au(1)Au8Cl4 cuboctahedra, edges with eight equivalent Au(1)Au8Cl4 cuboctahedra, edges with eight equivalent Au(2)Au8Cl4 cuboctahedra, edges with eight equivalent Cl(1)Au12 cuboctahedra, faces with four equivalent Au(2)Au8Cl4 cuboctahedra, faces with four equivalent Cl(1)Au12 cuboctahedra, and faces with ten equivalent Au(1)Au8Cl4 cuboctahedra. In the second Au site, Au(2) is bonded to eight equivalent Au(1) and four equivalent Cl(1) atoms to form distorted AuAu8Cl4 cuboctahedra that share corners with four equivalent Au(2)Au8Cl4 cuboctahedra, corners with eight equivalent Cl(1)Au12 cuboctahedra, edges with eight equivalent Au(2)Au8Cl4 cuboctahedra, edges with sixteen equivalent Au(1)Au8Cl4 cuboctahedra, faces with four equivalent Au(2)Au8Cl4 cuboctahedra, faces with six equivalent Cl(1)Au12 cuboctahedra, and faces with eight equivalent Au(1)Au8Cl4 cuboctahedra. Cl(1) is bonded to four equivalent Au(2) and eight equivalent Au(1) atoms to form ClAu12 cuboctahedra that share corners with four equivalent Cl(1)Au12 cuboctahedra, corners with eight equivalent Au(2)Au8Cl4 cuboctahedra, edges with eight equivalent Cl(1)Au12 cuboctahedra, edges with sixteen equivalent Au(1)Au8Cl4 cuboctahedra, faces with four equivalent Cl(1)Au12 cuboctahedra, faces with six equivalent Au(2)Au8Cl4 cuboctahedra, and faces with eight equivalent Au(1)Au8Cl4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Au3Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.164
_cell_length_b   5.164
_cell_length_c   5.164
_cell_angle_alpha   131.269
_cell_angle_beta   131.269
_cell_angle_gamma   71.385
_symmetry_Int_Tables_number   1
_cell_volume   76.146
_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
  Au  Au0  1  0.750  0.250  0.500  1.0
  Au  Au1  1  0.250  0.750  0.500  1.0
  Au  Au2  1  0.500  0.500  0.000  1.0
  Cl  Cl3  1  0.000  0.000  0.000  1.0
[/CIF]
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The crystal structure described by Au3Cl is beta Cu3Ti-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 Cl(1) atoms to form distorted AuAu8Cl4 cuboctahedra that share corners with twelve equivalent Au(1)Au8Cl4 cuboctahedra, edges with eight equivalent Au(1)Au8Cl4 cuboctahedra, edges with eight equivalent Au(2)Au8Cl4 cuboctahedra, edges with eight equivalent Cl(1)Au12 cuboctahedra, faces with four equivalent Au(2)Au8Cl4 cuboctahedra, faces with four equivalent Cl(1)Au12 cuboctahedra, and faces with ten equivalent Au(1)Au8Cl4 cuboctahedra. In the second Au site, Au(2) is bonded to eight equivalent Au(1) and four equivalent Cl(1) atoms to form distorted AuAu8Cl4 cuboctahedra that share corners with four equivalent Au(2)Au8Cl4 cuboctahedra, corners with eight equivalent Cl(1)Au12 cuboctahedra, edges with eight equivalent Au(2)Au8Cl4 cuboctahedra, edges with sixteen equivalent Au(1)Au8Cl4 cuboctahedra, faces with four equivalent Au(2)Au8Cl4 cuboctahedra, faces with six equivalent Cl(1)Au12 cuboctahedra, and faces with eight equivalent Au(1)Au8Cl4 cuboctahedra. Cl(1) is bonded to four equivalent Au(2) and eight equivalent Au(1) atoms to form ClAu12 cuboctahedra that share corners with four equivalent Cl(1)Au12 cuboctahedra, corners with eight equivalent Au(2)Au8Cl4 cuboctahedra, edges with eight equivalent Cl(1)Au12 cuboctahedra, edges with sixteen equivalent Au(1)Au8Cl4 cuboctahedra, faces with four equivalent Cl(1)Au12 cuboctahedra, faces with six equivalent Au(2)Au8Cl4 cuboctahedra, and faces with eight equivalent Au(1)Au8Cl4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Au3Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.164
_cell_length_b   5.164
_cell_length_c   5.164
_cell_angle_alpha   131.269
_cell_angle_beta   131.269
_cell_angle_gamma   71.385
_symmetry_Int_Tables_number   1
_cell_volume   76.146
_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
  Au  Au0  1  0.750  0.250  0.500  1.0
  Au  Au1  1  0.250  0.750  0.500  1.0
  Au  Au2  1  0.500  0.500  0.000  1.0
  Cl  Cl3  1  0.000  0.000  0.000  1.0
[/CIF]
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