The compound described by Li3AuO3 crystallizes in the tetragonal P4_2/mnm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. In the second Li site, Li(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing LiO4 tetrahedra. Au(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Au(1) atoms to form distorted OLi4Au2 octahedra that share corners with two equivalent O(1)Li4Au2 octahedra, corners with two equivalent O(2)Li4Au trigonal bipyramids,  an edgeedge with one O(1)Li4Au2 octahedra, and edges with six equivalent O(2)Li4Au trigonal bipyramids. The corner-sharing octahedral tilt angles are 47°. In the second O site, O(2) is bonded to one Li(2), three equivalent Li(1), and one Au(1) atom to form OLi4Au trigonal bipyramids that share  a cornercorner with one O(1)Li4Au2 octahedra, corners with six equivalent O(2)Li4Au trigonal bipyramids, edges with three equivalent O(1)Li4Au2 octahedra, and  an edgeedge with one O(2)Li4Au trigonal bipyramid. The corner-sharing octahedral tilt angles are 3°. is represented by the CIF file [CIF]
data_Li3AuO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.085
_cell_length_b   9.085
_cell_length_c   3.553
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   293.217
_cell_formula_units_Z   4
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  0.141  0.592  0.000  1.0
  Li  Li1  1  0.092  0.359  0.500  1.0
  Li  Li2  1  0.908  0.641  0.500  1.0
  Li  Li3  1  0.859  0.408  0.000  1.0
  Li  Li4  1  0.359  0.092  0.500  1.0
  Li  Li5  1  0.641  0.908  0.500  1.0
  Li  Li6  1  0.592  0.141  0.000  1.0
  Li  Li7  1  0.408  0.859  0.000  1.0
  Li  Li8  1  0.168  0.168  0.000  1.0
  Li  Li9  1  0.668  0.332  0.500  1.0
  Li  Li10  1  0.332  0.668  0.500  1.0
  Li  Li11  1  0.832  0.832  0.000  1.0
  Au  Au12  1  0.618  0.618  0.000  1.0
  Au  Au13  1  0.882  0.118  0.500  1.0
  Au  Au14  1  0.382  0.382  0.000  1.0
  Au  Au15  1  0.118  0.882  0.500  1.0
  O  O16  1  0.108  0.108  0.500  1.0
  O  O17  1  0.892  0.892  0.500  1.0
  O  O18  1  0.392  0.608  0.000  1.0
  O  O19  1  0.608  0.392  0.000  1.0
  O  O20  1  0.381  0.162  0.000  1.0
  O  O21  1  0.662  0.119  0.500  1.0
  O  O22  1  0.338  0.881  0.500  1.0
  O  O23  1  0.619  0.838  0.000  1.0
  O  O24  1  0.119  0.662  0.500  1.0
  O  O25  1  0.881  0.338  0.500  1.0
  O  O26  1  0.162  0.381  0.000  1.0
  O  O27  1  0.838  0.619  0.000  1.0
[/CIF]
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The compound described by Li3AuO3 crystallizes in the tetragonal P4_2/mnm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. In the second Li site, Li(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing LiO4 tetrahedra. Au(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Au(1) atoms to form distorted OLi4Au2 octahedra that share corners with two equivalent O(1)Li4Au2 octahedra, corners with two equivalent O(2)Li4Au trigonal bipyramids,  an edgeedge with one O(1)Li4Au2 octahedra, and edges with six equivalent O(2)Li4Au trigonal bipyramids. The corner-sharing octahedral tilt angles are 47°. In the second O site, O(2) is bonded to one Li(2), three equivalent Li(1), and one Au(1) atom to form OLi4Au trigonal bipyramids that share  a cornercorner with one O(1)Li4Au2 octahedra, corners with six equivalent O(2)Li4Au trigonal bipyramids, edges with three equivalent O(1)Li4Au2 octahedra, and  an edgeedge with one O(2)Li4Au trigonal bipyramid. The corner-sharing octahedral tilt angles are 3°. is represented by the CIF file [CIF]
data_Li3AuO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.085
_cell_length_b   9.085
_cell_length_c   3.553
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   293.217
_cell_formula_units_Z   4
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  0.141  0.592  0.000  1.0
  Li  Li1  1  0.092  0.359  0.500  1.0
  Li  Li2  1  0.908  0.641  0.500  1.0
  Li  Li3  1  0.859  0.408  0.000  1.0
  Li  Li4  1  0.359  0.092  0.500  1.0
  Li  Li5  1  0.641  0.908  0.500  1.0
  Li  Li6  1  0.592  0.141  0.000  1.0
  Li  Li7  1  0.408  0.859  0.000  1.0
  Li  Li8  1  0.168  0.168  0.000  1.0
  Li  Li9  1  0.668  0.332  0.500  1.0
  Li  Li10  1  0.332  0.668  0.500  1.0
  Li  Li11  1  0.832  0.832  0.000  1.0
  Au  Au12  1  0.618  0.618  0.000  1.0
  Au  Au13  1  0.882  0.118  0.500  1.0
  Au  Au14  1  0.382  0.382  0.000  1.0
  Au  Au15  1  0.118  0.882  0.500  1.0
  O  O16  1  0.108  0.108  0.500  1.0
  O  O17  1  0.892  0.892  0.500  1.0
  O  O18  1  0.392  0.608  0.000  1.0
  O  O19  1  0.608  0.392  0.000  1.0
  O  O20  1  0.381  0.162  0.000  1.0
  O  O21  1  0.662  0.119  0.500  1.0
  O  O22  1  0.338  0.881  0.500  1.0
  O  O23  1  0.619  0.838  0.000  1.0
  O  O24  1  0.119  0.662  0.500  1.0
  O  O25  1  0.881  0.338  0.500  1.0
  O  O26  1  0.162  0.381  0.000  1.0
  O  O27  1  0.838  0.619  0.000  1.0
[/CIF]
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