The material structure described by Ba3Al3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to one N(1), one N(3), one N(4), one N(5), and two equivalent N(2) atoms. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one N(1), one N(3), one N(4), and two equivalent N(5) atoms. In the third Ba site, Ba(3) is bonded in a 5-coordinate geometry to one N(1), one N(2), one N(4), and two equivalent N(3) atoms. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of edge and corner-sharing AlN4 tetrahedra. In the second Al site, Al(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of distorted edge and corner-sharing AlN4 tetrahedra. In the third Al site, Al(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form a mixture of edge and corner-sharing AlN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Al(1), one Al(2), and one Al(3) atom. In the second N site, N(2) is bonded in a 2-coordinate geometry to one Ba(3), two equivalent Ba(1), one Al(2), and one Al(3) atom. In the third N site, N(3) is bonded to one Ba(1), one Ba(2), two equivalent Ba(3), and two equivalent Al(1) atoms to form distorted edge-sharing NBa4Al2 octahedra. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Al(3), and two equivalent Al(2) atoms. In the fifth N site, N(5) is bonded in a 2-coordinate geometry to one Ba(1), two equivalent Ba(2), one Al(1), and one Al(3) atom. is represented by the CIF file [CIF]
data_Ba3Al3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.950
_cell_length_b   7.635
_cell_length_c   8.877
_cell_angle_alpha   108.789
_cell_angle_beta   100.952
_cell_angle_gamma   96.574
_symmetry_Int_Tables_number   1
_cell_volume   368.044
_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  0.811  0.427  0.610  1.0
  Ba  Ba1  1  0.189  0.573  0.390  1.0
  Ba  Ba2  1  0.666  0.857  0.880  1.0
  Ba  Ba3  1  0.334  0.143  0.120  1.0
  Ba  Ba4  1  0.661  0.661  0.216  1.0
  Ba  Ba5  1  0.339  0.339  0.784  1.0
  Al  Al6  1  0.916  0.320  0.977  1.0
  Al  Al7  1  0.084  0.680  0.023  1.0
  Al  Al8  1  0.698  0.970  0.580  1.0
  Al  Al9  1  0.302  0.030  0.420  1.0
  Al  Al10  1  0.099  0.892  0.708  1.0
  Al  Al11  1  0.901  0.108  0.292  1.0
  N  N12  1  0.936  0.111  0.781  1.0
  N  N13  1  0.064  0.889  0.219  1.0
  N  N14  1  0.821  0.744  0.544  1.0
  N  N15  1  0.179  0.256  0.456  1.0
  N  N16  1  0.781  0.516  0.922  1.0
  N  N17  1  0.219  0.484  0.078  1.0
  N  N18  1  0.369  0.952  0.610  1.0
  N  N19  1  0.631  0.048  0.390  1.0
  N  N20  1  0.187  0.782  0.870  1.0
  N  N21  1  0.813  0.218  0.130  1.0
[/CIF]
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The material structure described by Ba3Al3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to one N(1), one N(3), one N(4), one N(5), and two equivalent N(2) atoms. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one N(1), one N(3), one N(4), and two equivalent N(5) atoms. In the third Ba site, Ba(3) is bonded in a 5-coordinate geometry to one N(1), one N(2), one N(4), and two equivalent N(3) atoms. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of edge and corner-sharing AlN4 tetrahedra. In the second Al site, Al(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of distorted edge and corner-sharing AlN4 tetrahedra. In the third Al site, Al(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form a mixture of edge and corner-sharing AlN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Al(1), one Al(2), and one Al(3) atom. In the second N site, N(2) is bonded in a 2-coordinate geometry to one Ba(3), two equivalent Ba(1), one Al(2), and one Al(3) atom. In the third N site, N(3) is bonded to one Ba(1), one Ba(2), two equivalent Ba(3), and two equivalent Al(1) atoms to form distorted edge-sharing NBa4Al2 octahedra. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Al(3), and two equivalent Al(2) atoms. In the fifth N site, N(5) is bonded in a 2-coordinate geometry to one Ba(1), two equivalent Ba(2), one Al(1), and one Al(3) atom. is represented by the CIF file [CIF]
data_Ba3Al3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.950
_cell_length_b   7.635
_cell_length_c   8.877
_cell_angle_alpha   108.789
_cell_angle_beta   100.952
_cell_angle_gamma   96.574
_symmetry_Int_Tables_number   1
_cell_volume   368.044
_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  0.811  0.427  0.610  1.0
  Ba  Ba1  1  0.189  0.573  0.390  1.0
  Ba  Ba2  1  0.666  0.857  0.880  1.0
  Ba  Ba3  1  0.334  0.143  0.120  1.0
  Ba  Ba4  1  0.661  0.661  0.216  1.0
  Ba  Ba5  1  0.339  0.339  0.784  1.0
  Al  Al6  1  0.916  0.320  0.977  1.0
  Al  Al7  1  0.084  0.680  0.023  1.0
  Al  Al8  1  0.698  0.970  0.580  1.0
  Al  Al9  1  0.302  0.030  0.420  1.0
  Al  Al10  1  0.099  0.892  0.708  1.0
  Al  Al11  1  0.901  0.108  0.292  1.0
  N  N12  1  0.936  0.111  0.781  1.0
  N  N13  1  0.064  0.889  0.219  1.0
  N  N14  1  0.821  0.744  0.544  1.0
  N  N15  1  0.179  0.256  0.456  1.0
  N  N16  1  0.781  0.516  0.922  1.0
  N  N17  1  0.219  0.484  0.078  1.0
  N  N18  1  0.369  0.952  0.610  1.0
  N  N19  1  0.631  0.048  0.390  1.0
  N  N20  1  0.187  0.782  0.870  1.0
  N  N21  1  0.813  0.218  0.130  1.0
[/CIF]
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