The material described by BaAu2(SO4)4 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(4) atoms. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a square co-planar geometry to four equivalent O(3) atoms. In the second Au site, Au(2) is bonded in a square co-planar geometry to four equivalent O(1) atoms. S(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Au(2) and one S(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(1) and one S(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Au(1) and one S(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(1) and one S(1) atom. is represented by the CIF card [CIF]
data_BaAu2(SO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.725
_cell_length_b   6.725
_cell_length_c   9.296
_cell_angle_alpha   74.650
_cell_angle_beta   74.650
_cell_angle_gamma   86.761
_symmetry_Int_Tables_number   1
_cell_volume   390.938
_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  0.000  0.000  0.000  1.0
  Au  Au1  1  0.000  0.000  0.500  1.0
  Au  Au2  1  0.500  0.500  0.500  1.0
  S  S3  1  0.087  0.588  0.723  1.0
  S  S4  1  0.588  0.087  0.723  1.0
  S  S5  1  0.913  0.412  0.277  1.0
  S  S6  1  0.412  0.913  0.277  1.0
  O  O7  1  0.322  0.627  0.666  1.0
  O  O8  1  0.627  0.322  0.666  1.0
  O  O9  1  0.678  0.373  0.334  1.0
  O  O10  1  0.373  0.678  0.334  1.0
  O  O11  1  0.021  0.691  0.846  1.0
  O  O12  1  0.691  0.021  0.846  1.0
  O  O13  1  0.979  0.309  0.154  1.0
  O  O14  1  0.309  0.979  0.154  1.0
  O  O15  1  0.991  0.687  0.587  1.0
  O  O16  1  0.687  0.991  0.587  1.0
  O  O17  1  0.009  0.313  0.413  1.0
  O  O18  1  0.313  0.009  0.413  1.0
  O  O19  1  0.037  0.370  0.761  1.0
  O  O20  1  0.370  0.037  0.761  1.0
  O  O21  1  0.963  0.630  0.239  1.0
  O  O22  1  0.630  0.963  0.239  1.0
[/CIF]
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The material described by BaAu2(SO4)4 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(4) atoms. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a square co-planar geometry to four equivalent O(3) atoms. In the second Au site, Au(2) is bonded in a square co-planar geometry to four equivalent O(1) atoms. S(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Au(2) and one S(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(1) and one S(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Au(1) and one S(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(1) and one S(1) atom. is represented by the CIF card [CIF]
data_BaAu2(SO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.725
_cell_length_b   6.725
_cell_length_c   9.296
_cell_angle_alpha   74.650
_cell_angle_beta   74.650
_cell_angle_gamma   86.761
_symmetry_Int_Tables_number   1
_cell_volume   390.938
_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  0.000  0.000  0.000  1.0
  Au  Au1  1  0.000  0.000  0.500  1.0
  Au  Au2  1  0.500  0.500  0.500  1.0
  S  S3  1  0.087  0.588  0.723  1.0
  S  S4  1  0.588  0.087  0.723  1.0
  S  S5  1  0.913  0.412  0.277  1.0
  S  S6  1  0.412  0.913  0.277  1.0
  O  O7  1  0.322  0.627  0.666  1.0
  O  O8  1  0.627  0.322  0.666  1.0
  O  O9  1  0.678  0.373  0.334  1.0
  O  O10  1  0.373  0.678  0.334  1.0
  O  O11  1  0.021  0.691  0.846  1.0
  O  O12  1  0.691  0.021  0.846  1.0
  O  O13  1  0.979  0.309  0.154  1.0
  O  O14  1  0.309  0.979  0.154  1.0
  O  O15  1  0.991  0.687  0.587  1.0
  O  O16  1  0.687  0.991  0.587  1.0
  O  O17  1  0.009  0.313  0.413  1.0
  O  O18  1  0.313  0.009  0.413  1.0
  O  O19  1  0.037  0.370  0.761  1.0
  O  O20  1  0.370  0.037  0.761  1.0
  O  O21  1  0.963  0.630  0.239  1.0
  O  O22  1  0.630  0.963  0.239  1.0
[/CIF]
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