The material described by Na5Li3Ba7N3 crystallizes in the cubic F-43m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 12-coordinate geometry to two equivalent Na(2), two equivalent Li(1), two equivalent Ba(1), two equivalent Ba(3), and four equivalent Ba(2) atoms. In the second Na site, Na(2) is bonded in a distorted q6 geometry to three equivalent Na(1), three equivalent Na(2), three equivalent Ba(2), and three equivalent Ba(3) atoms. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal planar geometry to three equivalent Na(1) atoms. In the second Li site, Li(2) is bonded in an octahedral geometry to six equivalent N(1) atoms. In the third Li site, Li(3) is bonded in an octahedral geometry to six equivalent Ba(2) atoms. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 3-coordinate geometry to three equivalent Na(1) and three equivalent N(1) atoms. In the second Ba site, Ba(2) is bonded in a single-bond geometry to two equivalent Na(2), four equivalent Na(1), one Li(3), and one N(1) atom. In the third Ba site, Ba(3) is bonded in a distorted T-shaped geometry to three equivalent Na(1), 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(2), two equivalent Ba(1), and two equivalent Ba(3) atoms. is represented by the CIF file [CIF]
data_Ba7Na5Li3N3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.483
_cell_length_b   12.483
_cell_length_c   12.483
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   1375.554
_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  0.895  0.895  0.314  1.0
  Ba  Ba1  1  0.291  0.709  0.291  1.0
  Ba  Ba2  1  0.709  0.291  0.291  1.0
  Ba  Ba3  1  0.688  0.104  0.104  1.0
  Ba  Ba4  1  0.709  0.709  0.291  1.0
  Ba  Ba5  1  0.291  0.291  0.709  1.0
  Ba  Ba6  1  0.291  0.709  0.709  1.0
  Ba  Ba7  1  0.104  0.104  0.104  1.0
  Ba  Ba8  1  0.314  0.895  0.895  1.0
  Ba  Ba9  1  0.895  0.895  0.895  1.0
  Ba  Ba10  1  0.709  0.291  0.709  1.0
  Ba  Ba11  1  0.895  0.314  0.895  1.0
  Ba  Ba12  1  0.104  0.104  0.688  1.0
  Ba  Ba13  1  0.104  0.688  0.104  1.0
  Na  Na14  1  0.508  0.508  0.992  1.0
  Na  Na15  1  0.508  0.992  0.508  1.0
  Na  Na16  1  0.992  0.508  0.992  1.0
  Na  Na17  1  0.992  0.992  0.508  1.0
  Na  Na18  1  0.329  0.012  0.329  1.0
  Na  Na19  1  0.508  0.992  0.992  1.0
  Na  Na20  1  0.329  0.329  0.012  1.0
  Na  Na21  1  0.329  0.329  0.329  1.0
  Na  Na22  1  0.012  0.329  0.329  1.0
  Na  Na23  1  0.992  0.508  0.508  1.0
  Li  Li24  1  0.679  0.964  0.679  1.0
  Li  Li25  1  0.679  0.679  0.679  1.0
  Li  Li26  1  0.964  0.679  0.679  1.0
  Li  Li27  1  0.000  0.000  0.000  1.0
  Li  Li28  1  0.679  0.679  0.964  1.0
  Li  Li29  1  0.500  0.500  0.500  1.0
  N  N30  1  0.149  0.851  0.851  1.0
  N  N31  1  0.851  0.149  0.149  1.0
  N  N32  1  0.851  0.851  0.149  1.0
  N  N33  1  0.851  0.149  0.851  1.0
  N  N34  1  0.149  0.149  0.851  1.0
  N  N35  1  0.149  0.851  0.149  1.0
[/CIF]
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The material described by Na5Li3Ba7N3 crystallizes in the cubic F-43m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 12-coordinate geometry to two equivalent Na(2), two equivalent Li(1), two equivalent Ba(1), two equivalent Ba(3), and four equivalent Ba(2) atoms. In the second Na site, Na(2) is bonded in a distorted q6 geometry to three equivalent Na(1), three equivalent Na(2), three equivalent Ba(2), and three equivalent Ba(3) atoms. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal planar geometry to three equivalent Na(1) atoms. In the second Li site, Li(2) is bonded in an octahedral geometry to six equivalent N(1) atoms. In the third Li site, Li(3) is bonded in an octahedral geometry to six equivalent Ba(2) atoms. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 3-coordinate geometry to three equivalent Na(1) and three equivalent N(1) atoms. In the second Ba site, Ba(2) is bonded in a single-bond geometry to two equivalent Na(2), four equivalent Na(1), one Li(3), and one N(1) atom. In the third Ba site, Ba(3) is bonded in a distorted T-shaped geometry to three equivalent Na(1), 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(2), two equivalent Ba(1), and two equivalent Ba(3) atoms. is represented by the CIF file [CIF]
data_Ba7Na5Li3N3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.483
_cell_length_b   12.483
_cell_length_c   12.483
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   1375.554
_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  0.895  0.895  0.314  1.0
  Ba  Ba1  1  0.291  0.709  0.291  1.0
  Ba  Ba2  1  0.709  0.291  0.291  1.0
  Ba  Ba3  1  0.688  0.104  0.104  1.0
  Ba  Ba4  1  0.709  0.709  0.291  1.0
  Ba  Ba5  1  0.291  0.291  0.709  1.0
  Ba  Ba6  1  0.291  0.709  0.709  1.0
  Ba  Ba7  1  0.104  0.104  0.104  1.0
  Ba  Ba8  1  0.314  0.895  0.895  1.0
  Ba  Ba9  1  0.895  0.895  0.895  1.0
  Ba  Ba10  1  0.709  0.291  0.709  1.0
  Ba  Ba11  1  0.895  0.314  0.895  1.0
  Ba  Ba12  1  0.104  0.104  0.688  1.0
  Ba  Ba13  1  0.104  0.688  0.104  1.0
  Na  Na14  1  0.508  0.508  0.992  1.0
  Na  Na15  1  0.508  0.992  0.508  1.0
  Na  Na16  1  0.992  0.508  0.992  1.0
  Na  Na17  1  0.992  0.992  0.508  1.0
  Na  Na18  1  0.329  0.012  0.329  1.0
  Na  Na19  1  0.508  0.992  0.992  1.0
  Na  Na20  1  0.329  0.329  0.012  1.0
  Na  Na21  1  0.329  0.329  0.329  1.0
  Na  Na22  1  0.012  0.329  0.329  1.0
  Na  Na23  1  0.992  0.508  0.508  1.0
  Li  Li24  1  0.679  0.964  0.679  1.0
  Li  Li25  1  0.679  0.679  0.679  1.0
  Li  Li26  1  0.964  0.679  0.679  1.0
  Li  Li27  1  0.000  0.000  0.000  1.0
  Li  Li28  1  0.679  0.679  0.964  1.0
  Li  Li29  1  0.500  0.500  0.500  1.0
  N  N30  1  0.149  0.851  0.851  1.0
  N  N31  1  0.851  0.149  0.149  1.0
  N  N32  1  0.851  0.851  0.149  1.0
  N  N33  1  0.851  0.149  0.851  1.0
  N  N34  1  0.149  0.149  0.851  1.0
  N  N35  1  0.149  0.851  0.149  1.0
[/CIF]
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