The structure described by BaAuO2 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing BaO6 octahedra. The corner-sharing octahedral tilt angles range from 22-45°. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a linear geometry to two equivalent O(1) atoms. In the second Au site, Au(2) is bonded in a square co-planar 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 in a 4-coordinate geometry to two equivalent Ba(1), one Au(1), and one Au(2) atom. In the second O site, O(2) is bonded to four equivalent Ba(1) and one Au(2) atom to form a mixture of distorted corner and edge-sharing OBa4Au square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaAuO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.373
_cell_length_b   6.373
_cell_length_c   3.933
_cell_angle_alpha   89.845
_cell_angle_beta   89.845
_cell_angle_gamma   108.425
_symmetry_Int_Tables_number   1
_cell_volume   151.508
_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  0.500  0.000  0.000  1.0
  Ba  Ba1  1  0.000  0.500  0.000  1.0
  Au  Au2  1  0.000  0.000  0.500  1.0
  Au  Au3  1  0.500  0.500  0.500  1.0
  O  O4  1  0.753  0.753  0.272  1.0
  O  O5  1  0.301  0.699  0.500  1.0
  O  O6  1  0.699  0.301  0.500  1.0
  O  O7  1  0.247  0.247  0.728  1.0
[/CIF]
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The structure described by BaAuO2 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing BaO6 octahedra. The corner-sharing octahedral tilt angles range from 22-45°. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a linear geometry to two equivalent O(1) atoms. In the second Au site, Au(2) is bonded in a square co-planar 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 in a 4-coordinate geometry to two equivalent Ba(1), one Au(1), and one Au(2) atom. In the second O site, O(2) is bonded to four equivalent Ba(1) and one Au(2) atom to form a mixture of distorted corner and edge-sharing OBa4Au square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaAuO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.373
_cell_length_b   6.373
_cell_length_c   3.933
_cell_angle_alpha   89.845
_cell_angle_beta   89.845
_cell_angle_gamma   108.425
_symmetry_Int_Tables_number   1
_cell_volume   151.508
_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  0.500  0.000  0.000  1.0
  Ba  Ba1  1  0.000  0.500  0.000  1.0
  Au  Au2  1  0.000  0.000  0.500  1.0
  Au  Au3  1  0.500  0.500  0.500  1.0
  O  O4  1  0.753  0.753  0.272  1.0
  O  O5  1  0.301  0.699  0.500  1.0
  O  O6  1  0.699  0.301  0.500  1.0
  O  O7  1  0.247  0.247  0.728  1.0
[/CIF]
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