The material described by Ba2AuO4 is Ilmenite-like structured and crystallizes in the tetragonal I4_1/a space group. Ba(1) is bonded to six equivalent O(1) atoms to form BaO6 octahedra that share corners with six equivalent Au(1)O4 trigonal pyramids and edges with six equivalent Ba(1)O6 octahedra. Au(1) is bonded to four equivalent O(1) atoms to form distorted AuO4 trigonal pyramids that share corners with twelve equivalent Ba(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-75°. O(1) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ba(1) and one Au(1) atom. is represented by the CIF file [CIF]
data_Ba2AuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.591
_cell_length_b   7.591
_cell_length_c   7.013
_cell_angle_alpha   122.766
_cell_angle_beta   122.766
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   260.063
_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
  Ba  Ba0  1  0.625  0.875  0.250  1.0
  Ba  Ba1  1  0.625  0.375  0.250  1.0
  Ba  Ba2  1  0.625  0.375  0.750  1.0
  Ba  Ba3  1  0.125  0.375  0.750  1.0
  Au  Au4  1  0.000  0.000  0.000  1.0
  Au  Au5  1  0.250  0.750  0.500  1.0
  O  O6  1  0.329  0.069  0.136  1.0
  O  O7  1  0.807  0.067  0.136  1.0
  O  O8  1  0.317  0.079  0.636  1.0
  O  O9  1  0.921  0.681  0.364  1.0
  O  O10  1  0.319  0.557  0.636  1.0
  O  O11  1  0.443  0.683  0.364  1.0
  O  O12  1  0.933  0.671  0.864  1.0
  O  O13  1  0.931  0.193  0.864  1.0
[/CIF]
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The material described by Ba2AuO4 is Ilmenite-like structured and crystallizes in the tetragonal I4_1/a space group. Ba(1) is bonded to six equivalent O(1) atoms to form BaO6 octahedra that share corners with six equivalent Au(1)O4 trigonal pyramids and edges with six equivalent Ba(1)O6 octahedra. Au(1) is bonded to four equivalent O(1) atoms to form distorted AuO4 trigonal pyramids that share corners with twelve equivalent Ba(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-75°. O(1) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ba(1) and one Au(1) atom. is represented by the CIF file [CIF]
data_Ba2AuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.591
_cell_length_b   7.591
_cell_length_c   7.013
_cell_angle_alpha   122.766
_cell_angle_beta   122.766
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   260.063
_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
  Ba  Ba0  1  0.625  0.875  0.250  1.0
  Ba  Ba1  1  0.625  0.375  0.250  1.0
  Ba  Ba2  1  0.625  0.375  0.750  1.0
  Ba  Ba3  1  0.125  0.375  0.750  1.0
  Au  Au4  1  0.000  0.000  0.000  1.0
  Au  Au5  1  0.250  0.750  0.500  1.0
  O  O6  1  0.329  0.069  0.136  1.0
  O  O7  1  0.807  0.067  0.136  1.0
  O  O8  1  0.317  0.079  0.636  1.0
  O  O9  1  0.921  0.681  0.364  1.0
  O  O10  1  0.319  0.557  0.636  1.0
  O  O11  1  0.443  0.683  0.364  1.0
  O  O12  1  0.933  0.671  0.864  1.0
  O  O13  1  0.931  0.193  0.864  1.0
[/CIF]
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