The material described by Th2Au3Al4Si2 crystallizes in the orthorhombic Cmmm space group. Th(1) is bonded in a 14-coordinate geometry to four equivalent Au(1), two equivalent Al(1), two equivalent Al(2), and six equivalent Si(1) atoms. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a 9-coordinate geometry to four equivalent Th(1), two equivalent Al(1), two equivalent Al(2), and one Si(1) atom. In the second Au site, Au(2) is bonded in a body-centered cubic geometry to four equivalent Al(1) and four equivalent Al(2) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent Th(1), two equivalent Au(1), and two equivalent Au(2) atoms to form a mixture of corner, edge, and face-sharing AlTh2Au4 tetrahedra. In the second Al site, Al(2) is bonded to two equivalent Th(1), two equivalent Au(1), and two equivalent Au(2) atoms to form a mixture of corner, edge, and face-sharing AlTh2Au4 tetrahedra. Si(1) is bonded in a distorted single-bond geometry to six equivalent Th(1) and one Au(1) atom. is represented by the CIF file [CIF]
data_Th2Al4Si2Au3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.074
_cell_length_b   12.074
_cell_length_c   4.287
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   159.376
_symmetry_Int_Tables_number   1
_cell_volume   220.097
_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
  Th  Th0  1  0.822  0.178  0.000  1.0
  Th  Th1  1  0.178  0.822  0.000  1.0
  Al  Al2  1  0.563  0.437  0.000  1.0
  Al  Al3  1  0.437  0.563  0.000  1.0
  Al  Al4  1  0.937  0.063  0.500  1.0
  Al  Al5  1  0.063  0.937  0.500  1.0
  Si  Si6  1  0.727  0.273  0.500  1.0
  Si  Si7  1  0.273  0.727  0.500  1.0
  Au  Au8  1  0.623  0.377  0.500  1.0
  Au  Au9  1  0.377  0.623  0.500  1.0
  Au  Au10  1  0.000  0.000  0.000  1.0
[/CIF]
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The material described by Th2Au3Al4Si2 crystallizes in the orthorhombic Cmmm space group. Th(1) is bonded in a 14-coordinate geometry to four equivalent Au(1), two equivalent Al(1), two equivalent Al(2), and six equivalent Si(1) atoms. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a 9-coordinate geometry to four equivalent Th(1), two equivalent Al(1), two equivalent Al(2), and one Si(1) atom. In the second Au site, Au(2) is bonded in a body-centered cubic geometry to four equivalent Al(1) and four equivalent Al(2) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent Th(1), two equivalent Au(1), and two equivalent Au(2) atoms to form a mixture of corner, edge, and face-sharing AlTh2Au4 tetrahedra. In the second Al site, Al(2) is bonded to two equivalent Th(1), two equivalent Au(1), and two equivalent Au(2) atoms to form a mixture of corner, edge, and face-sharing AlTh2Au4 tetrahedra. Si(1) is bonded in a distorted single-bond geometry to six equivalent Th(1) and one Au(1) atom. is represented by the CIF file [CIF]
data_Th2Al4Si2Au3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.074
_cell_length_b   12.074
_cell_length_c   4.287
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   159.376
_symmetry_Int_Tables_number   1
_cell_volume   220.097
_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
  Th  Th0  1  0.822  0.178  0.000  1.0
  Th  Th1  1  0.178  0.822  0.000  1.0
  Al  Al2  1  0.563  0.437  0.000  1.0
  Al  Al3  1  0.437  0.563  0.000  1.0
  Al  Al4  1  0.937  0.063  0.500  1.0
  Al  Al5  1  0.063  0.937  0.500  1.0
  Si  Si6  1  0.727  0.273  0.500  1.0
  Si  Si7  1  0.273  0.727  0.500  1.0
  Au  Au8  1  0.623  0.377  0.500  1.0
  Au  Au9  1  0.377  0.623  0.500  1.0
  Au  Au10  1  0.000  0.000  0.000  1.0
[/CIF]
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