The compound described by Li5AuO4 is Ilmenite-like structured and crystallizes in the orthorhombic Fddd space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. In the second Li site, Li(2) is bonded to four equivalent O(1) atoms to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. In the third Li site, Li(3) is bonded to four equivalent O(1) atoms to form a mixture of distorted corner and edge-sharing LiO4 tetrahedra. Au(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. O(1) is bonded to one Li(1), two equivalent Li(2), two equivalent Li(3), and one Au(1) atom to form a mixture of distorted corner and edge-sharing OLi5Au octahedra. The corner-sharing octahedral tilt angles range from 1-41°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5AuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.090
_cell_length_b   9.854
_cell_length_c   4.680
_cell_angle_alpha   79.276
_cell_angle_beta   73.634
_cell_angle_gamma   27.107
_symmetry_Int_Tables_number   1
_cell_volume   201.197
_cell_formula_units_Z   2
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  0.250  0.250  0.250  1.0
  Li  Li1  1  0.646  0.646  0.354  1.0
  Li  Li2  1  0.354  0.354  0.646  1.0
  Li  Li3  1  0.390  0.391  0.110  1.0
  Li  Li4  1  0.896  0.896  0.604  1.0
  Li  Li5  1  0.110  0.109  0.390  1.0
  Li  Li6  1  0.604  0.604  0.896  1.0
  Li  Li7  1  1.000  0.000  1.000  1.0
  Li  Li8  1  0.860  0.859  0.140  1.0
  Li  Li9  1  0.140  0.141  0.860  1.0
  Au  Au10  1  0.500  0.500  0.500  1.0
  Au  Au11  1  0.750  0.750  0.750  1.0
  O  O12  1  0.180  0.672  0.824  1.0
  O  O13  1  0.824  0.324  0.180  1.0
  O  O14  1  0.426  0.926  0.070  1.0
  O  O15  1  0.070  0.578  0.426  1.0
  O  O16  1  0.578  0.070  0.926  1.0
  O  O17  1  0.926  0.426  0.578  1.0
  O  O18  1  0.672  0.180  0.324  1.0
  O  O19  1  0.324  0.824  0.672  1.0
[/CIF]
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The compound described by Li5AuO4 is Ilmenite-like structured and crystallizes in the orthorhombic Fddd space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. In the second Li site, Li(2) is bonded to four equivalent O(1) atoms to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. In the third Li site, Li(3) is bonded to four equivalent O(1) atoms to form a mixture of distorted corner and edge-sharing LiO4 tetrahedra. Au(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. O(1) is bonded to one Li(1), two equivalent Li(2), two equivalent Li(3), and one Au(1) atom to form a mixture of distorted corner and edge-sharing OLi5Au octahedra. The corner-sharing octahedral tilt angles range from 1-41°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5AuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.090
_cell_length_b   9.854
_cell_length_c   4.680
_cell_angle_alpha   79.276
_cell_angle_beta   73.634
_cell_angle_gamma   27.107
_symmetry_Int_Tables_number   1
_cell_volume   201.197
_cell_formula_units_Z   2
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  0.250  0.250  0.250  1.0
  Li  Li1  1  0.646  0.646  0.354  1.0
  Li  Li2  1  0.354  0.354  0.646  1.0
  Li  Li3  1  0.390  0.391  0.110  1.0
  Li  Li4  1  0.896  0.896  0.604  1.0
  Li  Li5  1  0.110  0.109  0.390  1.0
  Li  Li6  1  0.604  0.604  0.896  1.0
  Li  Li7  1  1.000  0.000  1.000  1.0
  Li  Li8  1  0.860  0.859  0.140  1.0
  Li  Li9  1  0.140  0.141  0.860  1.0
  Au  Au10  1  0.500  0.500  0.500  1.0
  Au  Au11  1  0.750  0.750  0.750  1.0
  O  O12  1  0.180  0.672  0.824  1.0
  O  O13  1  0.824  0.324  0.180  1.0
  O  O14  1  0.426  0.926  0.070  1.0
  O  O15  1  0.070  0.578  0.426  1.0
  O  O16  1  0.578  0.070  0.926  1.0
  O  O17  1  0.926  0.426  0.578  1.0
  O  O18  1  0.672  0.180  0.324  1.0
  O  O19  1  0.324  0.824  0.672  1.0
[/CIF]
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