The structure described by NaBa4(BN2)3 crystallizes in the cubic Im-3m space group. Na(1) is bonded to six equivalent N(1) atoms to form NaN6 octahedra that share faces with eight equivalent Ba(1)N6 octahedra. Ba(1) is bonded to six equivalent N(1) atoms to form distorted BaN6 octahedra that share corners with six equivalent Ba(1)N6 octahedra, edges with six equivalent Ba(1)N6 octahedra, and faces with two equivalent Na(1)N6 octahedra. The corner-sharing octahedral tilt angles are 26°. B(1) is bonded in a linear geometry to two equivalent N(1) atoms. N(1) is bonded in a distorted single-bond geometry to one Na(1), four equivalent Ba(1), and one B(1) atom. is represented by the CIF card [CIF]
data_Ba4Na(BN2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.921
_cell_length_b   6.921
_cell_length_c   6.921
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   255.168
_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  0.000  0.500  0.000  1.0
  Ba  Ba1  1  0.500  0.000  0.000  1.0
  Ba  Ba2  1  0.000  0.000  0.500  1.0
  Ba  Ba3  1  0.500  0.500  0.500  1.0
  Na  Na4  1  0.000  0.000  0.000  1.0
  B  B5  1  0.500  0.500  0.000  1.0
  B  B6  1  0.000  0.500  0.500  1.0
  B  B7  1  0.500  0.000  0.500  1.0
  N  N8  1  0.670  0.000  0.670  1.0
  N  N9  1  0.670  0.670  0.000  1.0
  N  N10  1  0.330  0.000  0.330  1.0
  N  N11  1  0.000  0.330  0.330  1.0
  N  N12  1  0.000  0.670  0.670  1.0
  N  N13  1  0.330  0.330  0.000  1.0
[/CIF]
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The structure described by NaBa4(BN2)3 crystallizes in the cubic Im-3m space group. Na(1) is bonded to six equivalent N(1) atoms to form NaN6 octahedra that share faces with eight equivalent Ba(1)N6 octahedra. Ba(1) is bonded to six equivalent N(1) atoms to form distorted BaN6 octahedra that share corners with six equivalent Ba(1)N6 octahedra, edges with six equivalent Ba(1)N6 octahedra, and faces with two equivalent Na(1)N6 octahedra. The corner-sharing octahedral tilt angles are 26°. B(1) is bonded in a linear geometry to two equivalent N(1) atoms. N(1) is bonded in a distorted single-bond geometry to one Na(1), four equivalent Ba(1), and one B(1) atom. is represented by the CIF card [CIF]
data_Ba4Na(BN2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.921
_cell_length_b   6.921
_cell_length_c   6.921
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   255.168
_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  0.000  0.500  0.000  1.0
  Ba  Ba1  1  0.500  0.000  0.000  1.0
  Ba  Ba2  1  0.000  0.000  0.500  1.0
  Ba  Ba3  1  0.500  0.500  0.500  1.0
  Na  Na4  1  0.000  0.000  0.000  1.0
  B  B5  1  0.500  0.500  0.000  1.0
  B  B6  1  0.000  0.500  0.500  1.0
  B  B7  1  0.500  0.000  0.500  1.0
  N  N8  1  0.670  0.000  0.670  1.0
  N  N9  1  0.670  0.670  0.000  1.0
  N  N10  1  0.330  0.000  0.330  1.0
  N  N11  1  0.000  0.330  0.330  1.0
  N  N12  1  0.000  0.670  0.670  1.0
  N  N13  1  0.330  0.330  0.000  1.0
[/CIF]
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