The material described by NaBa4AuO8 crystallizes in the tetragonal I4/mmm space group. Na(1) is bonded in an octahedral geometry to two equivalent O(2) and four equivalent O(3) atoms. Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. Au(1) is bonded in a square co-planar geometry to four equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one O(2) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Na(1), four equivalent Ba(1), and one O(1) atom. In the third O site, O(3) is bonded to one Na(1), four equivalent Ba(1), and one Au(1) atom to form a mixture of distorted edge, corner, and face-sharing OBa4NaAu octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Ba4NaAuO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.483
_cell_length_b   8.483
_cell_length_c   8.483
_cell_angle_alpha   139.719
_cell_angle_beta   139.719
_cell_angle_gamma   58.280
_symmetry_Int_Tables_number   1
_cell_volume   252.814
_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
  Ba  Ba0  1  0.874  0.374  0.500  1.0
  Ba  Ba1  1  0.374  0.874  0.500  1.0
  Ba  Ba2  1  0.626  0.126  0.500  1.0
  Ba  Ba3  1  0.126  0.626  0.500  1.0
  Na  Na4  1  0.500  0.500  0.000  1.0
  Au  Au5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.223  0.223  0.000  1.0
  O  O7  1  0.327  0.327  0.000  1.0
  O  O8  1  0.673  0.673  0.000  1.0
  O  O9  1  0.759  0.759  0.518  1.0
  O  O10  1  0.777  0.777  0.000  1.0
  O  O11  1  0.241  0.241  0.482  1.0
  O  O12  1  0.759  0.241  0.000  1.0
  O  O13  1  0.241  0.759  0.000  1.0
[/CIF]
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The material described by NaBa4AuO8 crystallizes in the tetragonal I4/mmm space group. Na(1) is bonded in an octahedral geometry to two equivalent O(2) and four equivalent O(3) atoms. Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. Au(1) is bonded in a square co-planar geometry to four equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one O(2) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Na(1), four equivalent Ba(1), and one O(1) atom. In the third O site, O(3) is bonded to one Na(1), four equivalent Ba(1), and one Au(1) atom to form a mixture of distorted edge, corner, and face-sharing OBa4NaAu octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Ba4NaAuO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.483
_cell_length_b   8.483
_cell_length_c   8.483
_cell_angle_alpha   139.719
_cell_angle_beta   139.719
_cell_angle_gamma   58.280
_symmetry_Int_Tables_number   1
_cell_volume   252.814
_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
  Ba  Ba0  1  0.874  0.374  0.500  1.0
  Ba  Ba1  1  0.374  0.874  0.500  1.0
  Ba  Ba2  1  0.626  0.126  0.500  1.0
  Ba  Ba3  1  0.126  0.626  0.500  1.0
  Na  Na4  1  0.500  0.500  0.000  1.0
  Au  Au5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.223  0.223  0.000  1.0
  O  O7  1  0.327  0.327  0.000  1.0
  O  O8  1  0.673  0.673  0.000  1.0
  O  O9  1  0.759  0.759  0.518  1.0
  O  O10  1  0.777  0.777  0.000  1.0
  O  O11  1  0.241  0.241  0.482  1.0
  O  O12  1  0.759  0.241  0.000  1.0
  O  O13  1  0.241  0.759  0.000  1.0
[/CIF]
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