The material structure described by Na11Li5Ba14N6 crystallizes in the cubic F-43m space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 12-coordinate geometry to three equivalent Na(1), three equivalent Na(2), three equivalent Ba(1), and three equivalent Ba(2) atoms. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to two equivalent Na(1), two equivalent Li(1), two equivalent Ba(2), and two equivalent Ba(3) atoms. In the third Na site, Na(3) is bonded to six equivalent Ba(1) atoms to form NaBa6 octahedra that share faces with four equivalent Li(1)Ba3Na3 octahedra. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent Na(2) and three equivalent Ba(1) atoms to form distorted LiBa3Na3 octahedra that share corners with six equivalent Li(1)Ba3Na3 octahedra and  a faceface with one Na(3)Ba6 octahedra. The corner-sharing octahedral tilt angles range from 39-82°. In the second Li site, Li(2) is bonded in an octahedral geometry to six equivalent N(1) atoms. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a single-bond geometry to one Na(3), two equivalent Na(1), two equivalent Li(1), and one N(1) atom. In the second Ba site, Ba(2) is bonded in a distorted T-shaped geometry to three equivalent Na(1), three equivalent Na(2), and three equivalent N(1) atoms. In the third Ba site, Ba(3) is bonded in a 3-coordinate geometry to three equivalent Na(2) and three equivalent N(1) atoms. N(1) is bonded in a 6-coordinate geometry to one Li(2), one Ba(1), two equivalent Ba(2), and two equivalent Ba(3) atoms. is represented by the CIF card [CIF]
data_Ba14Na11Li5N6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.657
_cell_length_b   12.657
_cell_length_c   12.657
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   1433.889
_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  0.285  0.715  0.715  1.0
  Ba  Ba1  1  0.102  0.102  0.102  1.0
  Ba  Ba2  1  0.102  0.102  0.693  1.0
  Ba  Ba3  1  0.897  0.897  0.897  1.0
  Ba  Ba4  1  0.897  0.897  0.310  1.0
  Ba  Ba5  1  0.897  0.310  0.897  1.0
  Ba  Ba6  1  0.285  0.285  0.715  1.0
  Ba  Ba7  1  0.285  0.715  0.285  1.0
  Ba  Ba8  1  0.715  0.285  0.715  1.0
  Ba  Ba9  1  0.102  0.693  0.102  1.0
  Ba  Ba10  1  0.310  0.897  0.897  1.0
  Ba  Ba11  1  0.715  0.715  0.285  1.0
  Ba  Ba12  1  0.693  0.102  0.102  1.0
  Ba  Ba13  1  0.715  0.285  0.285  1.0
  Na  Na14  1  0.330  0.011  0.330  1.0
  Na  Na15  1  0.510  0.990  0.990  1.0
  Na  Na16  1  0.330  0.330  0.330  1.0
  Na  Na17  1  0.510  0.510  0.990  1.0
  Na  Na18  1  0.990  0.510  0.510  1.0
  Na  Na19  1  0.500  0.500  0.500  1.0
  Na  Na20  1  0.990  0.990  0.510  1.0
  Na  Na21  1  0.330  0.330  0.011  1.0
  Na  Na22  1  0.510  0.990  0.510  1.0
  Na  Na23  1  0.990  0.510  0.990  1.0
  Na  Na24  1  0.011  0.330  0.330  1.0
  Li  Li25  1  0.643  0.643  0.643  1.0
  Li  Li26  1  0.643  0.643  0.071  1.0
  Li  Li27  1  0.643  0.071  0.643  1.0
  Li  Li28  1  0.071  0.643  0.643  1.0
  Li  Li29  1  0.000  0.000  0.000  1.0
  N  N30  1  0.145  0.145  0.855  1.0
  N  N31  1  0.855  0.855  0.145  1.0
  N  N32  1  0.145  0.855  0.145  1.0
  N  N33  1  0.145  0.855  0.855  1.0
  N  N34  1  0.855  0.145  0.145  1.0
  N  N35  1  0.855  0.145  0.855  1.0
[/CIF]
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The material structure described by Na11Li5Ba14N6 crystallizes in the cubic F-43m space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 12-coordinate geometry to three equivalent Na(1), three equivalent Na(2), three equivalent Ba(1), and three equivalent Ba(2) atoms. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to two equivalent Na(1), two equivalent Li(1), two equivalent Ba(2), and two equivalent Ba(3) atoms. In the third Na site, Na(3) is bonded to six equivalent Ba(1) atoms to form NaBa6 octahedra that share faces with four equivalent Li(1)Ba3Na3 octahedra. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent Na(2) and three equivalent Ba(1) atoms to form distorted LiBa3Na3 octahedra that share corners with six equivalent Li(1)Ba3Na3 octahedra and  a faceface with one Na(3)Ba6 octahedra. The corner-sharing octahedral tilt angles range from 39-82°. In the second Li site, Li(2) is bonded in an octahedral geometry to six equivalent N(1) atoms. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a single-bond geometry to one Na(3), two equivalent Na(1), two equivalent Li(1), and one N(1) atom. In the second Ba site, Ba(2) is bonded in a distorted T-shaped geometry to three equivalent Na(1), three equivalent Na(2), and three equivalent N(1) atoms. In the third Ba site, Ba(3) is bonded in a 3-coordinate geometry to three equivalent Na(2) and three equivalent N(1) atoms. N(1) is bonded in a 6-coordinate geometry to one Li(2), one Ba(1), two equivalent Ba(2), and two equivalent Ba(3) atoms. is represented by the CIF card [CIF]
data_Ba14Na11Li5N6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.657
_cell_length_b   12.657
_cell_length_c   12.657
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   1433.889
_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  0.285  0.715  0.715  1.0
  Ba  Ba1  1  0.102  0.102  0.102  1.0
  Ba  Ba2  1  0.102  0.102  0.693  1.0
  Ba  Ba3  1  0.897  0.897  0.897  1.0
  Ba  Ba4  1  0.897  0.897  0.310  1.0
  Ba  Ba5  1  0.897  0.310  0.897  1.0
  Ba  Ba6  1  0.285  0.285  0.715  1.0
  Ba  Ba7  1  0.285  0.715  0.285  1.0
  Ba  Ba8  1  0.715  0.285  0.715  1.0
  Ba  Ba9  1  0.102  0.693  0.102  1.0
  Ba  Ba10  1  0.310  0.897  0.897  1.0
  Ba  Ba11  1  0.715  0.715  0.285  1.0
  Ba  Ba12  1  0.693  0.102  0.102  1.0
  Ba  Ba13  1  0.715  0.285  0.285  1.0
  Na  Na14  1  0.330  0.011  0.330  1.0
  Na  Na15  1  0.510  0.990  0.990  1.0
  Na  Na16  1  0.330  0.330  0.330  1.0
  Na  Na17  1  0.510  0.510  0.990  1.0
  Na  Na18  1  0.990  0.510  0.510  1.0
  Na  Na19  1  0.500  0.500  0.500  1.0
  Na  Na20  1  0.990  0.990  0.510  1.0
  Na  Na21  1  0.330  0.330  0.011  1.0
  Na  Na22  1  0.510  0.990  0.510  1.0
  Na  Na23  1  0.990  0.510  0.990  1.0
  Na  Na24  1  0.011  0.330  0.330  1.0
  Li  Li25  1  0.643  0.643  0.643  1.0
  Li  Li26  1  0.643  0.643  0.071  1.0
  Li  Li27  1  0.643  0.071  0.643  1.0
  Li  Li28  1  0.071  0.643  0.643  1.0
  Li  Li29  1  0.000  0.000  0.000  1.0
  N  N30  1  0.145  0.145  0.855  1.0
  N  N31  1  0.855  0.855  0.145  1.0
  N  N32  1  0.145  0.855  0.145  1.0
  N  N33  1  0.145  0.855  0.855  1.0
  N  N34  1  0.855  0.145  0.145  1.0
  N  N35  1  0.855  0.145  0.855  1.0
[/CIF]
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