The material structure described by Li5AuO4 is Ilmenite-like structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent O(1) atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. In the second Li site, Li(2) is bonded to four equivalent O(1) atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. In the third Li site, Li(3) is bonded in a square co-planar geometry to four equivalent O(1) atoms. Au(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. O(1) is bonded to one Li(3), two equivalent Li(1), two equivalent Li(2), and one Au(1) atom to form a mixture of distorted edge and corner-sharing OLi5Au octahedra. The corner-sharing octahedral tilt angles range from 0-40°. is represented by the CIF file [CIF]
data_Li5AuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.257
_cell_length_b   5.257
_cell_length_c   4.682
_cell_angle_alpha   84.413
_cell_angle_beta   84.413
_cell_angle_gamma   127.044
_symmetry_Int_Tables_number   1
_cell_volume   100.799
_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  0.792  0.208  0.500  1.0
  Li  Li1  1  0.283  0.717  0.000  1.0
  Li  Li2  1  0.717  0.283  0.000  1.0
  Li  Li3  1  0.208  0.792  0.500  1.0
  Li  Li4  1  0.000  0.000  0.000  1.0
  Au  Au5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.598  0.894  0.249  1.0
  O  O7  1  0.106  0.402  0.751  1.0
  O  O8  1  0.894  0.598  0.249  1.0
  O  O9  1  0.402  0.106  0.751  1.0
[/CIF]
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The material structure described by Li5AuO4 is Ilmenite-like structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent O(1) atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. In the second Li site, Li(2) is bonded to four equivalent O(1) atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. In the third Li site, Li(3) is bonded in a square co-planar geometry to four equivalent O(1) atoms. Au(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. O(1) is bonded to one Li(3), two equivalent Li(1), two equivalent Li(2), and one Au(1) atom to form a mixture of distorted edge and corner-sharing OLi5Au octahedra. The corner-sharing octahedral tilt angles range from 0-40°. is represented by the CIF file [CIF]
data_Li5AuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.257
_cell_length_b   5.257
_cell_length_c   4.682
_cell_angle_alpha   84.413
_cell_angle_beta   84.413
_cell_angle_gamma   127.044
_symmetry_Int_Tables_number   1
_cell_volume   100.799
_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  0.792  0.208  0.500  1.0
  Li  Li1  1  0.283  0.717  0.000  1.0
  Li  Li2  1  0.717  0.283  0.000  1.0
  Li  Li3  1  0.208  0.792  0.500  1.0
  Li  Li4  1  0.000  0.000  0.000  1.0
  Au  Au5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.598  0.894  0.249  1.0
  O  O7  1  0.106  0.402  0.751  1.0
  O  O8  1  0.894  0.598  0.249  1.0
  O  O9  1  0.402  0.106  0.751  1.0
[/CIF]
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