The compound 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 in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. In the second Na site, Na(2) is bonded in a distorted trigonal planar geometry to one O(2) and two equivalent O(1) atoms. In the third Na site, Na(3) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form distorted NaO4 tetrahedra that share corners with two equivalent Na(3)O4 tetrahedra, corners with three equivalent Ba(1)O4 tetrahedra, and  an edgeedge with one Ba(1)O4 tetrahedra. In the fourth Na site, Na(4) is bonded in a 3-coordinate geometry to one O(1), one O(2), and one O(3) atom. Ba(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form BaO4 tetrahedra that share corners with two equivalent Ba(1)O4 tetrahedra, corners with three equivalent Na(3)O4 tetrahedra, and  an edgeedge with one Na(3)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Na(1), one Na(3), one Na(4), two equivalent Na(2), and one Ba(1) atom to form OBaNa5 octahedra that share corners with two equivalent O(1)BaNa5 octahedra, corners with three equivalent O(2)BaNa5 octahedra, corners with three equivalent O(3)Ba2Na3 trigonal bipyramids, edges with two equivalent O(2)BaNa5 octahedra, and  an edgeedge with one O(3)Ba2Na3 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 50-56°. In the second O site, O(2) is bonded to one Na(1), one Na(2), one Na(4), two equivalent Na(3), and one Ba(1) atom to form OBaNa5 octahedra that share corners with two equivalent O(2)BaNa5 octahedra, corners with three equivalent O(1)BaNa5 octahedra, corners with four equivalent O(3)Ba2Na3 trigonal bipyramids, edges with two equivalent O(1)BaNa5 octahedra, and  an edgeedge with one O(3)Ba2Na3 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 50-61°. In the third O site, O(3) is bonded to one Na(1), one Na(3), one Na(4), and two equivalent Ba(1) atoms to form distorted OBa2Na3 trigonal bipyramids that share corners with three equivalent O(1)BaNa5 octahedra, corners with four equivalent O(2)BaNa5 octahedra, corners with two equivalent O(3)Ba2Na3 trigonal bipyramids,  an edgeedge with one O(1)BaNa5 octahedra, and  an edgeedge with one O(2)BaNa5 octahedra. The corner-sharing octahedral tilt angles range from 34-71°. is represented by the CIF file [CIF]
data_BaNa4O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.182
_cell_length_b   7.182
_cell_length_c   8.278
_cell_angle_alpha   72.759
_cell_angle_beta   72.759
_cell_angle_gamma   47.605
_symmetry_Int_Tables_number   1
_cell_volume   298.314
_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  0.735  0.295  0.714  1.0
  Ba  Ba1  1  0.295  0.735  0.214  1.0
  Na  Na2  1  0.043  0.693  0.943  1.0
  Na  Na3  1  0.693  0.043  0.443  1.0
  Na  Na4  1  0.122  0.495  0.604  1.0
  Na  Na5  1  0.492  0.908  0.833  1.0
  Na  Na6  1  0.495  0.122  0.104  1.0
  Na  Na7  1  0.908  0.492  0.333  1.0
  Na  Na8  1  0.332  0.985  0.492  1.0
  Na  Na9  1  0.985  0.332  0.992  1.0
  O  O10  1  0.339  0.318  0.836  1.0
  O  O11  1  0.318  0.339  0.336  1.0
  O  O12  1  0.709  0.689  0.594  1.0
  O  O13  1  0.069  0.992  0.937  1.0
  O  O14  1  0.689  0.709  0.094  1.0
  O  O15  1  0.992  0.069  0.437  1.0
[/CIF]
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The compound 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 in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. In the second Na site, Na(2) is bonded in a distorted trigonal planar geometry to one O(2) and two equivalent O(1) atoms. In the third Na site, Na(3) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form distorted NaO4 tetrahedra that share corners with two equivalent Na(3)O4 tetrahedra, corners with three equivalent Ba(1)O4 tetrahedra, and  an edgeedge with one Ba(1)O4 tetrahedra. In the fourth Na site, Na(4) is bonded in a 3-coordinate geometry to one O(1), one O(2), and one O(3) atom. Ba(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form BaO4 tetrahedra that share corners with two equivalent Ba(1)O4 tetrahedra, corners with three equivalent Na(3)O4 tetrahedra, and  an edgeedge with one Na(3)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Na(1), one Na(3), one Na(4), two equivalent Na(2), and one Ba(1) atom to form OBaNa5 octahedra that share corners with two equivalent O(1)BaNa5 octahedra, corners with three equivalent O(2)BaNa5 octahedra, corners with three equivalent O(3)Ba2Na3 trigonal bipyramids, edges with two equivalent O(2)BaNa5 octahedra, and  an edgeedge with one O(3)Ba2Na3 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 50-56°. In the second O site, O(2) is bonded to one Na(1), one Na(2), one Na(4), two equivalent Na(3), and one Ba(1) atom to form OBaNa5 octahedra that share corners with two equivalent O(2)BaNa5 octahedra, corners with three equivalent O(1)BaNa5 octahedra, corners with four equivalent O(3)Ba2Na3 trigonal bipyramids, edges with two equivalent O(1)BaNa5 octahedra, and  an edgeedge with one O(3)Ba2Na3 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 50-61°. In the third O site, O(3) is bonded to one Na(1), one Na(3), one Na(4), and two equivalent Ba(1) atoms to form distorted OBa2Na3 trigonal bipyramids that share corners with three equivalent O(1)BaNa5 octahedra, corners with four equivalent O(2)BaNa5 octahedra, corners with two equivalent O(3)Ba2Na3 trigonal bipyramids,  an edgeedge with one O(1)BaNa5 octahedra, and  an edgeedge with one O(2)BaNa5 octahedra. The corner-sharing octahedral tilt angles range from 34-71°. is represented by the CIF file [CIF]
data_BaNa4O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.182
_cell_length_b   7.182
_cell_length_c   8.278
_cell_angle_alpha   72.759
_cell_angle_beta   72.759
_cell_angle_gamma   47.605
_symmetry_Int_Tables_number   1
_cell_volume   298.314
_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  0.735  0.295  0.714  1.0
  Ba  Ba1  1  0.295  0.735  0.214  1.0
  Na  Na2  1  0.043  0.693  0.943  1.0
  Na  Na3  1  0.693  0.043  0.443  1.0
  Na  Na4  1  0.122  0.495  0.604  1.0
  Na  Na5  1  0.492  0.908  0.833  1.0
  Na  Na6  1  0.495  0.122  0.104  1.0
  Na  Na7  1  0.908  0.492  0.333  1.0
  Na  Na8  1  0.332  0.985  0.492  1.0
  Na  Na9  1  0.985  0.332  0.992  1.0
  O  O10  1  0.339  0.318  0.836  1.0
  O  O11  1  0.318  0.339  0.336  1.0
  O  O12  1  0.709  0.689  0.594  1.0
  O  O13  1  0.069  0.992  0.937  1.0
  O  O14  1  0.689  0.709  0.094  1.0
  O  O15  1  0.992  0.069  0.437  1.0
[/CIF]
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