The crystal structure described by LiAu(S2O7)2 crystallizes in the triclinic P-1 space group. Li(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent S(2)O4 tetrahedra and corners with four equivalent S(1)O4 tetrahedra. Au(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to one O(1), one O(3), one O(4), and one O(6) atom to form SO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra and  a cornercorner with one S(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 6-42°. In the second S site, S(2) is bonded to one O(2), one O(5), one O(6), and one O(7) atom to form SO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra and  a cornercorner with one S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Au(1) and one S(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Au(1) and one S(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one S(1) atom. In the fourth O site, O(4) is bonded in a linear geometry to one Li(1) and one S(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Li(1) and one S(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one S(1) and one S(2) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one S(2) atom. is represented by the CIF file [CIF]
data_LiAu(S2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.543
_cell_length_b   6.720
_cell_length_c   8.617
_cell_angle_alpha   106.603
_cell_angle_beta   91.952
_cell_angle_gamma   102.904
_symmetry_Int_Tables_number   1
_cell_volume   298.177
_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
  Li  Li0  1  0.500  0.000  0.000  1.0
  Au  Au1  1  0.500  0.500  0.500  1.0
  S  S2  1  0.936  0.738  0.768  1.0
  S  S3  1  0.064  0.262  0.232  1.0
  S  S4  1  0.660  0.307  0.757  1.0
  S  S5  1  0.340  0.693  0.243  1.0
  O  O6  1  0.857  0.663  0.584  1.0
  O  O7  1  0.143  0.337  0.416  1.0
  O  O8  1  0.456  0.403  0.702  1.0
  O  O9  1  0.544  0.597  0.298  1.0
  O  O10  1  0.200  0.828  0.790  1.0
  O  O11  1  0.800  0.172  0.210  1.0
  O  O12  1  0.776  0.855  0.861  1.0
  O  O13  1  0.224  0.145  0.139  1.0
  O  O14  1  0.593  0.260  0.904  1.0
  O  O15  1  0.407  0.740  0.096  1.0
  O  O16  1  0.909  0.516  0.818  1.0
  O  O17  1  0.091  0.484  0.182  1.0
  O  O18  1  0.734  0.154  0.627  1.0
  O  O19  1  0.266  0.846  0.373  1.0
[/CIF]
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The crystal structure described by LiAu(S2O7)2 crystallizes in the triclinic P-1 space group. Li(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent S(2)O4 tetrahedra and corners with four equivalent S(1)O4 tetrahedra. Au(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to one O(1), one O(3), one O(4), and one O(6) atom to form SO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra and  a cornercorner with one S(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 6-42°. In the second S site, S(2) is bonded to one O(2), one O(5), one O(6), and one O(7) atom to form SO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra and  a cornercorner with one S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Au(1) and one S(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Au(1) and one S(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one S(1) atom. In the fourth O site, O(4) is bonded in a linear geometry to one Li(1) and one S(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Li(1) and one S(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one S(1) and one S(2) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one S(2) atom. is represented by the CIF file [CIF]
data_LiAu(S2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.543
_cell_length_b   6.720
_cell_length_c   8.617
_cell_angle_alpha   106.603
_cell_angle_beta   91.952
_cell_angle_gamma   102.904
_symmetry_Int_Tables_number   1
_cell_volume   298.177
_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
  Li  Li0  1  0.500  0.000  0.000  1.0
  Au  Au1  1  0.500  0.500  0.500  1.0
  S  S2  1  0.936  0.738  0.768  1.0
  S  S3  1  0.064  0.262  0.232  1.0
  S  S4  1  0.660  0.307  0.757  1.0
  S  S5  1  0.340  0.693  0.243  1.0
  O  O6  1  0.857  0.663  0.584  1.0
  O  O7  1  0.143  0.337  0.416  1.0
  O  O8  1  0.456  0.403  0.702  1.0
  O  O9  1  0.544  0.597  0.298  1.0
  O  O10  1  0.200  0.828  0.790  1.0
  O  O11  1  0.800  0.172  0.210  1.0
  O  O12  1  0.776  0.855  0.861  1.0
  O  O13  1  0.224  0.145  0.139  1.0
  O  O14  1  0.593  0.260  0.904  1.0
  O  O15  1  0.407  0.740  0.096  1.0
  O  O16  1  0.909  0.516  0.818  1.0
  O  O17  1  0.091  0.484  0.182  1.0
  O  O18  1  0.734  0.154  0.627  1.0
  O  O19  1  0.266  0.846  0.373  1.0
[/CIF]
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