The material described by Ba2AuSi3 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. Ba(1) is bonded to three equivalent Au(1), three equivalent Si(1), three equivalent Si(2), and three equivalent Si(3) atoms to form a mixture of face and edge-sharing BaSi9Au3 cuboctahedra. Au(1) is bonded in a distorted trigonal planar geometry to six equivalent Ba(1) and three equivalent Si(2) atoms. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to six equivalent Ba(1) and three equivalent Si(3) atoms. In the second Si site, Si(2) is bonded in a distorted trigonal planar geometry to six equivalent Ba(1) and three equivalent Au(1) atoms. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to six equivalent Ba(1) and three equivalent Si(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Si3Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.266
_cell_length_b   4.266
_cell_length_c   10.149
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   159.991
_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
  Ba  Ba0  1  0.667  0.333  0.249  1.0
  Ba  Ba1  1  0.667  0.333  0.751  1.0
  Si  Si2  1  1.000  0.000  0.500  1.0
  Si  Si3  1  0.333  0.667  0.000  1.0
  Si  Si4  1  0.333  0.667  0.500  1.0
  Au  Au5  1  1.000  1.000  1.000  1.0
[/CIF]
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The material described by Ba2AuSi3 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. Ba(1) is bonded to three equivalent Au(1), three equivalent Si(1), three equivalent Si(2), and three equivalent Si(3) atoms to form a mixture of face and edge-sharing BaSi9Au3 cuboctahedra. Au(1) is bonded in a distorted trigonal planar geometry to six equivalent Ba(1) and three equivalent Si(2) atoms. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to six equivalent Ba(1) and three equivalent Si(3) atoms. In the second Si site, Si(2) is bonded in a distorted trigonal planar geometry to six equivalent Ba(1) and three equivalent Au(1) atoms. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to six equivalent Ba(1) and three equivalent Si(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Si3Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.266
_cell_length_b   4.266
_cell_length_c   10.149
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   159.991
_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
  Ba  Ba0  1  0.667  0.333  0.249  1.0
  Ba  Ba1  1  0.667  0.333  0.751  1.0
  Si  Si2  1  1.000  0.000  0.500  1.0
  Si  Si3  1  0.333  0.667  0.000  1.0
  Si  Si4  1  0.333  0.667  0.500  1.0
  Au  Au5  1  1.000  1.000  1.000  1.0
[/CIF]
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