The material structure described by Gd2AuAl6Si4 crystallizes in the trigonal R-3m space group. Gd(1) is bonded to three equivalent Si(1) and three equivalent Si(2) atoms to form distorted GdSi6 octahedra that share corners with three equivalent Al(2)Si3Au tetrahedra, corners with three equivalent Al(3)SiAu3 tetrahedra, corners with six equivalent Al(1)Si4 tetrahedra, edges with six equivalent Gd(1)Si6 octahedra, edges with three equivalent Al(2)Si3Au tetrahedra, and edges with three equivalent Al(1)Si4 tetrahedra. Au(1) is bonded in a body-centered cubic geometry to two equivalent Al(2) and six equivalent Al(3) atoms. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to four equivalent Si(2) atoms to form distorted AlSi4 tetrahedra that share corners with six equivalent Gd(1)Si6 octahedra, corners with six equivalent Al(1)Si4 tetrahedra, edges with three equivalent Gd(1)Si6 octahedra, and edges with three equivalent Al(1)Si4 tetrahedra. The corner-sharing octahedral tilt angles range from 21-55°. In the second Al site, Al(2) is bonded to one Au(1) and three equivalent Si(1) atoms to form AlSi3Au tetrahedra that share corners with three equivalent Gd(1)Si6 octahedra, corners with three equivalent Al(3)SiAu3 tetrahedra, corners with seven equivalent Al(2)Si3Au tetrahedra, edges with three equivalent Gd(1)Si6 octahedra, and edges with three equivalent Al(3)SiAu3 tetrahedra. The corner-sharing octahedral tilt angles are 18°. In the third Al site, Al(3) is bonded to three equivalent Au(1) and one Si(1) atom to form AlSiAu3 tetrahedra that share corners with three equivalent Gd(1)Si6 octahedra, corners with three equivalent Al(2)Si3Au tetrahedra, corners with nine equivalent Al(3)SiAu3 tetrahedra, edges with three equivalent Al(2)Si3Au tetrahedra, and edges with three equivalent Al(3)SiAu3 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to three equivalent Gd(1), one Al(3), and three equivalent Al(2) atoms to form a mixture of distorted corner and edge-sharing SiGd3Al4 pentagonal bipyramids. In the second Si site, Si(2) is bonded to three equivalent Gd(1) and four equivalent Al(1) atoms to form a mixture of distorted corner and edge-sharing SiGd3Al4 pentagonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Gd2Al6Si4Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.939
_cell_length_b   16.939
_cell_length_c   16.939
_cell_angle_alpha   14.364
_cell_angle_beta   14.364
_cell_angle_gamma   14.364
_symmetry_Int_Tables_number   1
_cell_volume   260.397
_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
  Gd  Gd0  1  0.566  0.566  0.566  1.0
  Gd  Gd1  1  0.434  0.434  0.434  1.0
  Al  Al2  1  0.185  0.185  0.185  1.0
  Al  Al3  1  0.052  0.052  0.052  1.0
  Al  Al4  1  0.815  0.815  0.815  1.0
  Al  Al5  1  0.948  0.948  0.948  1.0
  Al  Al6  1  0.683  0.683  0.683  1.0
  Al  Al7  1  0.317  0.317  0.317  1.0
  Si  Si8  1  0.734  0.734  0.734  1.0
  Si  Si9  1  0.266  0.266  0.266  1.0
  Si  Si10  1  0.135  0.135  0.135  1.0
  Si  Si11  1  0.865  0.865  0.865  1.0
  Au  Au12  1  0.000  0.000  0.000  1.0
[/CIF]
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The material structure described by Gd2AuAl6Si4 crystallizes in the trigonal R-3m space group. Gd(1) is bonded to three equivalent Si(1) and three equivalent Si(2) atoms to form distorted GdSi6 octahedra that share corners with three equivalent Al(2)Si3Au tetrahedra, corners with three equivalent Al(3)SiAu3 tetrahedra, corners with six equivalent Al(1)Si4 tetrahedra, edges with six equivalent Gd(1)Si6 octahedra, edges with three equivalent Al(2)Si3Au tetrahedra, and edges with three equivalent Al(1)Si4 tetrahedra. Au(1) is bonded in a body-centered cubic geometry to two equivalent Al(2) and six equivalent Al(3) atoms. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to four equivalent Si(2) atoms to form distorted AlSi4 tetrahedra that share corners with six equivalent Gd(1)Si6 octahedra, corners with six equivalent Al(1)Si4 tetrahedra, edges with three equivalent Gd(1)Si6 octahedra, and edges with three equivalent Al(1)Si4 tetrahedra. The corner-sharing octahedral tilt angles range from 21-55°. In the second Al site, Al(2) is bonded to one Au(1) and three equivalent Si(1) atoms to form AlSi3Au tetrahedra that share corners with three equivalent Gd(1)Si6 octahedra, corners with three equivalent Al(3)SiAu3 tetrahedra, corners with seven equivalent Al(2)Si3Au tetrahedra, edges with three equivalent Gd(1)Si6 octahedra, and edges with three equivalent Al(3)SiAu3 tetrahedra. The corner-sharing octahedral tilt angles are 18°. In the third Al site, Al(3) is bonded to three equivalent Au(1) and one Si(1) atom to form AlSiAu3 tetrahedra that share corners with three equivalent Gd(1)Si6 octahedra, corners with three equivalent Al(2)Si3Au tetrahedra, corners with nine equivalent Al(3)SiAu3 tetrahedra, edges with three equivalent Al(2)Si3Au tetrahedra, and edges with three equivalent Al(3)SiAu3 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to three equivalent Gd(1), one Al(3), and three equivalent Al(2) atoms to form a mixture of distorted corner and edge-sharing SiGd3Al4 pentagonal bipyramids. In the second Si site, Si(2) is bonded to three equivalent Gd(1) and four equivalent Al(1) atoms to form a mixture of distorted corner and edge-sharing SiGd3Al4 pentagonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Gd2Al6Si4Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.939
_cell_length_b   16.939
_cell_length_c   16.939
_cell_angle_alpha   14.364
_cell_angle_beta   14.364
_cell_angle_gamma   14.364
_symmetry_Int_Tables_number   1
_cell_volume   260.397
_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
  Gd  Gd0  1  0.566  0.566  0.566  1.0
  Gd  Gd1  1  0.434  0.434  0.434  1.0
  Al  Al2  1  0.185  0.185  0.185  1.0
  Al  Al3  1  0.052  0.052  0.052  1.0
  Al  Al4  1  0.815  0.815  0.815  1.0
  Al  Al5  1  0.948  0.948  0.948  1.0
  Al  Al6  1  0.683  0.683  0.683  1.0
  Al  Al7  1  0.317  0.317  0.317  1.0
  Si  Si8  1  0.734  0.734  0.734  1.0
  Si  Si9  1  0.266  0.266  0.266  1.0
  Si  Si10  1  0.135  0.135  0.135  1.0
  Si  Si11  1  0.865  0.865  0.865  1.0
  Au  Au12  1  0.000  0.000  0.000  1.0
[/CIF]
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