The crystal structure described by Na4BaO3 crystallizes in the monoclinic Cc space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form distorted NaO4 tetrahedra that share corners with four equivalent Ba(1)O4 tetrahedra and edges with two equivalent Na(1)O4 tetrahedra. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(3) atoms. In the third Na site, Na(3) is bonded in a bent 150 degrees geometry to two equivalent O(2) atoms. In the fourth Na site, Na(4) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. Ba(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form BaO4 tetrahedra that share corners with two equivalent Ba(1)O4 tetrahedra and corners with four equivalent Na(1)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Na(4), two equivalent Na(1), two equivalent Na(2), and one Ba(1) atom. In the second O site, O(2) is bonded to one Na(4), two equivalent Na(3), and two equivalent Ba(1) atoms to form distorted corner-sharing OBa2Na3 trigonal bipyramids. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Na(4), two equivalent Na(1), two equivalent Na(2), and one Ba(1) atom. is represented by the CIF card [CIF]
data_BaNa4O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.435
_cell_length_b   9.435
_cell_length_c   5.840
_cell_angle_alpha   89.280
_cell_angle_beta   89.280
_cell_angle_gamma   143.309
_symmetry_Int_Tables_number   1
_cell_volume   310.427
_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  0.842  0.153  0.739  1.0
  Ba  Ba1  1  0.153  0.842  0.239  1.0
  Na  Na2  1  0.516  0.477  0.230  1.0
  Na  Na3  1  0.960  0.013  0.244  1.0
  Na  Na4  1  0.720  0.247  0.210  1.0
  Na  Na5  1  0.596  0.323  0.698  1.0
  Na  Na6  1  0.323  0.596  0.198  1.0
  Na  Na7  1  0.477  0.516  0.730  1.0
  Na  Na8  1  0.013  0.960  0.744  1.0
  Na  Na9  1  0.247  0.720  0.710  1.0
  O  O10  1  0.319  0.173  0.988  1.0
  O  O11  1  0.515  0.047  0.518  1.0
  O  O12  1  0.173  0.319  0.488  1.0
  O  O13  1  0.814  0.673  0.480  1.0
  O  O14  1  0.047  0.515  0.018  1.0
  O  O15  1  0.673  0.814  0.980  1.0
[/CIF]
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The crystal structure described by Na4BaO3 crystallizes in the monoclinic Cc space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form distorted NaO4 tetrahedra that share corners with four equivalent Ba(1)O4 tetrahedra and edges with two equivalent Na(1)O4 tetrahedra. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(3) atoms. In the third Na site, Na(3) is bonded in a bent 150 degrees geometry to two equivalent O(2) atoms. In the fourth Na site, Na(4) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. Ba(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form BaO4 tetrahedra that share corners with two equivalent Ba(1)O4 tetrahedra and corners with four equivalent Na(1)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Na(4), two equivalent Na(1), two equivalent Na(2), and one Ba(1) atom. In the second O site, O(2) is bonded to one Na(4), two equivalent Na(3), and two equivalent Ba(1) atoms to form distorted corner-sharing OBa2Na3 trigonal bipyramids. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Na(4), two equivalent Na(1), two equivalent Na(2), and one Ba(1) atom. is represented by the CIF card [CIF]
data_BaNa4O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.435
_cell_length_b   9.435
_cell_length_c   5.840
_cell_angle_alpha   89.280
_cell_angle_beta   89.280
_cell_angle_gamma   143.309
_symmetry_Int_Tables_number   1
_cell_volume   310.427
_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  0.842  0.153  0.739  1.0
  Ba  Ba1  1  0.153  0.842  0.239  1.0
  Na  Na2  1  0.516  0.477  0.230  1.0
  Na  Na3  1  0.960  0.013  0.244  1.0
  Na  Na4  1  0.720  0.247  0.210  1.0
  Na  Na5  1  0.596  0.323  0.698  1.0
  Na  Na6  1  0.323  0.596  0.198  1.0
  Na  Na7  1  0.477  0.516  0.730  1.0
  Na  Na8  1  0.013  0.960  0.744  1.0
  Na  Na9  1  0.247  0.720  0.710  1.0
  O  O10  1  0.319  0.173  0.988  1.0
  O  O11  1  0.515  0.047  0.518  1.0
  O  O12  1  0.173  0.319  0.488  1.0
  O  O13  1  0.814  0.673  0.480  1.0
  O  O14  1  0.047  0.515  0.018  1.0
  O  O15  1  0.673  0.814  0.980  1.0
[/CIF]
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