The crystal structure described by NaBaBO3 crystallizes in the monoclinic C2/m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form face-sharing NaO6 octahedra. In the second Na site, Na(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form face-sharing NaO6 octahedra. Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(2) and six equivalent O(1) atoms. B(1) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Na(1), one Na(2), three equivalent Ba(1), and one B(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Na(1), one Na(2), three equivalent Ba(1), and one B(1) atom. is represented by the CIF card [CIF]
data_BaNaBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.605
_cell_length_b   5.605
_cell_length_c   6.270
_cell_angle_alpha   82.221
_cell_angle_beta   82.221
_cell_angle_gamma   60.343
_symmetry_Int_Tables_number   1
_cell_volume   169.065
_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  0.833  0.833  0.242  1.0
  Ba  Ba1  1  0.167  0.167  0.758  1.0
  Na  Na2  1  0.500  0.500  0.500  1.0
  Na  Na3  1  0.500  0.500  0.000  1.0
  B  B4  1  0.833  0.833  0.751  1.0
  B  B5  1  0.167  0.167  0.249  1.0
  O  O6  1  0.316  0.889  0.209  1.0
  O  O7  1  0.111  0.684  0.791  1.0
  O  O8  1  0.684  0.111  0.791  1.0
  O  O9  1  0.889  0.316  0.209  1.0
  O  O10  1  0.704  0.704  0.677  1.0
  O  O11  1  0.296  0.296  0.323  1.0
[/CIF]
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The crystal structure described by NaBaBO3 crystallizes in the monoclinic C2/m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form face-sharing NaO6 octahedra. In the second Na site, Na(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form face-sharing NaO6 octahedra. Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(2) and six equivalent O(1) atoms. B(1) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Na(1), one Na(2), three equivalent Ba(1), and one B(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Na(1), one Na(2), three equivalent Ba(1), and one B(1) atom. is represented by the CIF card [CIF]
data_BaNaBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.605
_cell_length_b   5.605
_cell_length_c   6.270
_cell_angle_alpha   82.221
_cell_angle_beta   82.221
_cell_angle_gamma   60.343
_symmetry_Int_Tables_number   1
_cell_volume   169.065
_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  0.833  0.833  0.242  1.0
  Ba  Ba1  1  0.167  0.167  0.758  1.0
  Na  Na2  1  0.500  0.500  0.500  1.0
  Na  Na3  1  0.500  0.500  0.000  1.0
  B  B4  1  0.833  0.833  0.751  1.0
  B  B5  1  0.167  0.167  0.249  1.0
  O  O6  1  0.316  0.889  0.209  1.0
  O  O7  1  0.111  0.684  0.791  1.0
  O  O8  1  0.684  0.111  0.791  1.0
  O  O9  1  0.889  0.316  0.209  1.0
  O  O10  1  0.704  0.704  0.677  1.0
  O  O11  1  0.296  0.296  0.323  1.0
[/CIF]
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