The material structure described by Na6BaO4 crystallizes in the tetragonal P4_2/nmc space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to four equivalent O(1) atoms to form distorted NaO4 tetrahedra that share corners with two equivalent Ba(1)O4 tetrahedra, corners with four equivalent Na(2)O4 tetrahedra, corners with eight equivalent Na(1)O4 tetrahedra,  an edgeedge with one Ba(1)O4 tetrahedra, edges with two equivalent Na(1)O4 tetrahedra, and edges with two equivalent Na(2)O4 tetrahedra. In the second Na site, Na(2) is bonded to four equivalent O(1) atoms to form NaO4 tetrahedra that share corners with four equivalent Ba(1)O4 tetrahedra, corners with eight equivalent Na(1)O4 tetrahedra, edges with two equivalent Na(2)O4 tetrahedra, and edges with four equivalent Na(1)O4 tetrahedra. Ba(1) is bonded to four equivalent O(1) atoms to form BaO4 tetrahedra that share corners with eight equivalent Na(1)O4 tetrahedra, corners with eight equivalent Na(2)O4 tetrahedra, and edges with four equivalent Na(1)O4 tetrahedra. O(1) is bonded to two equivalent Na(2), four equivalent Na(1), and one Ba(1) atom to form a mixture of distorted edge and corner-sharing OBaNa6 pentagonal bipyramids. is represented by the CIF file [CIF]
data_BaNa6O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.030
_cell_length_b   8.030
_cell_length_c   5.612
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   361.879
_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  0.500  0.000  1.0
  Ba  Ba1  1  0.000  0.000  0.500  1.0
  Na  Na2  1  0.286  0.286  0.500  1.0
  Na  Na3  1  0.714  0.286  0.500  1.0
  Na  Na4  1  0.000  0.500  0.484  1.0
  Na  Na5  1  0.000  0.500  0.984  1.0
  Na  Na6  1  0.286  0.714  0.500  1.0
  Na  Na7  1  0.714  0.714  0.500  1.0
  Na  Na8  1  0.786  0.786  0.000  1.0
  Na  Na9  1  0.214  0.786  0.000  1.0
  Na  Na10  1  0.500  0.000  0.016  1.0
  Na  Na11  1  0.500  0.000  0.516  1.0
  Na  Na12  1  0.786  0.214  0.000  1.0
  Na  Na13  1  0.214  0.214  0.000  1.0
  O  O14  1  0.000  0.270  0.736  1.0
  O  O15  1  0.770  0.500  0.236  1.0
  O  O16  1  0.230  0.500  0.236  1.0
  O  O17  1  0.000  0.730  0.736  1.0
  O  O18  1  0.500  0.770  0.764  1.0
  O  O19  1  0.730  0.000  0.264  1.0
  O  O20  1  0.270  0.000  0.264  1.0
  O  O21  1  0.500  0.230  0.764  1.0
[/CIF]
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The material structure described by Na6BaO4 crystallizes in the tetragonal P4_2/nmc space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to four equivalent O(1) atoms to form distorted NaO4 tetrahedra that share corners with two equivalent Ba(1)O4 tetrahedra, corners with four equivalent Na(2)O4 tetrahedra, corners with eight equivalent Na(1)O4 tetrahedra,  an edgeedge with one Ba(1)O4 tetrahedra, edges with two equivalent Na(1)O4 tetrahedra, and edges with two equivalent Na(2)O4 tetrahedra. In the second Na site, Na(2) is bonded to four equivalent O(1) atoms to form NaO4 tetrahedra that share corners with four equivalent Ba(1)O4 tetrahedra, corners with eight equivalent Na(1)O4 tetrahedra, edges with two equivalent Na(2)O4 tetrahedra, and edges with four equivalent Na(1)O4 tetrahedra. Ba(1) is bonded to four equivalent O(1) atoms to form BaO4 tetrahedra that share corners with eight equivalent Na(1)O4 tetrahedra, corners with eight equivalent Na(2)O4 tetrahedra, and edges with four equivalent Na(1)O4 tetrahedra. O(1) is bonded to two equivalent Na(2), four equivalent Na(1), and one Ba(1) atom to form a mixture of distorted edge and corner-sharing OBaNa6 pentagonal bipyramids. is represented by the CIF file [CIF]
data_BaNa6O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.030
_cell_length_b   8.030
_cell_length_c   5.612
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   361.879
_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  0.500  0.000  1.0
  Ba  Ba1  1  0.000  0.000  0.500  1.0
  Na  Na2  1  0.286  0.286  0.500  1.0
  Na  Na3  1  0.714  0.286  0.500  1.0
  Na  Na4  1  0.000  0.500  0.484  1.0
  Na  Na5  1  0.000  0.500  0.984  1.0
  Na  Na6  1  0.286  0.714  0.500  1.0
  Na  Na7  1  0.714  0.714  0.500  1.0
  Na  Na8  1  0.786  0.786  0.000  1.0
  Na  Na9  1  0.214  0.786  0.000  1.0
  Na  Na10  1  0.500  0.000  0.016  1.0
  Na  Na11  1  0.500  0.000  0.516  1.0
  Na  Na12  1  0.786  0.214  0.000  1.0
  Na  Na13  1  0.214  0.214  0.000  1.0
  O  O14  1  0.000  0.270  0.736  1.0
  O  O15  1  0.770  0.500  0.236  1.0
  O  O16  1  0.230  0.500  0.236  1.0
  O  O17  1  0.000  0.730  0.736  1.0
  O  O18  1  0.500  0.770  0.764  1.0
  O  O19  1  0.730  0.000  0.264  1.0
  O  O20  1  0.270  0.000  0.264  1.0
  O  O21  1  0.500  0.230  0.764  1.0
[/CIF]
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