The material described by Ba6Ga5N crystallizes in the trigonal R-3c space group. Ba(1) is bonded in a distorted single-bond geometry to two equivalent Ga(2), three equivalent Ga(1), and one N(1) atom. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 10-coordinate geometry to six equivalent Ba(1), two equivalent Ga(1), and two equivalent Ga(2) atoms. In the second Ga site, Ga(2) is bonded in a distorted q6 geometry to six equivalent Ba(1) and three equivalent Ga(1) atoms. N(1) is bonded in an octahedral geometry to six equivalent Ba(1) atoms. is represented by the CIF file [CIF]
data_Ba6Ga5N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.754
_cell_length_b   14.754
_cell_length_c   14.754
_cell_angle_alpha   31.307
_cell_angle_beta   31.307
_cell_angle_gamma   31.307
_symmetry_Int_Tables_number   1
_cell_volume   769.659
_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  0.790  0.239  0.362  1.0
  Ba  Ba1  1  0.239  0.362  0.790  1.0
  Ba  Ba2  1  0.362  0.790  0.239  1.0
  Ba  Ba3  1  0.710  0.138  0.261  1.0
  Ba  Ba4  1  0.138  0.261  0.710  1.0
  Ba  Ba5  1  0.261  0.710  0.138  1.0
  Ba  Ba6  1  0.210  0.761  0.638  1.0
  Ba  Ba7  1  0.761  0.638  0.210  1.0
  Ba  Ba8  1  0.638  0.210  0.761  1.0
  Ba  Ba9  1  0.290  0.862  0.739  1.0
  Ba  Ba10  1  0.862  0.739  0.290  1.0
  Ba  Ba11  1  0.739  0.290  0.862  1.0
  Ga  Ga12  1  0.250  0.449  0.051  1.0
  Ga  Ga13  1  0.198  0.198  0.198  1.0
  Ga  Ga14  1  0.698  0.698  0.698  1.0
  Ga  Ga15  1  0.302  0.302  0.302  1.0
  Ga  Ga16  1  0.802  0.802  0.802  1.0
  Ga  Ga17  1  0.449  0.051  0.250  1.0
  Ga  Ga18  1  0.051  0.250  0.449  1.0
  Ga  Ga19  1  0.750  0.551  0.949  1.0
  Ga  Ga20  1  0.551  0.949  0.750  1.0
  Ga  Ga21  1  0.949  0.750  0.551  1.0
  N  N22  1  0.500  0.500  0.500  1.0
  N  N23  1  0.000  0.000  0.000  1.0
[/CIF]
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The material described by Ba6Ga5N crystallizes in the trigonal R-3c space group. Ba(1) is bonded in a distorted single-bond geometry to two equivalent Ga(2), three equivalent Ga(1), and one N(1) atom. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 10-coordinate geometry to six equivalent Ba(1), two equivalent Ga(1), and two equivalent Ga(2) atoms. In the second Ga site, Ga(2) is bonded in a distorted q6 geometry to six equivalent Ba(1) and three equivalent Ga(1) atoms. N(1) is bonded in an octahedral geometry to six equivalent Ba(1) atoms. is represented by the CIF file [CIF]
data_Ba6Ga5N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.754
_cell_length_b   14.754
_cell_length_c   14.754
_cell_angle_alpha   31.307
_cell_angle_beta   31.307
_cell_angle_gamma   31.307
_symmetry_Int_Tables_number   1
_cell_volume   769.659
_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  0.790  0.239  0.362  1.0
  Ba  Ba1  1  0.239  0.362  0.790  1.0
  Ba  Ba2  1  0.362  0.790  0.239  1.0
  Ba  Ba3  1  0.710  0.138  0.261  1.0
  Ba  Ba4  1  0.138  0.261  0.710  1.0
  Ba  Ba5  1  0.261  0.710  0.138  1.0
  Ba  Ba6  1  0.210  0.761  0.638  1.0
  Ba  Ba7  1  0.761  0.638  0.210  1.0
  Ba  Ba8  1  0.638  0.210  0.761  1.0
  Ba  Ba9  1  0.290  0.862  0.739  1.0
  Ba  Ba10  1  0.862  0.739  0.290  1.0
  Ba  Ba11  1  0.739  0.290  0.862  1.0
  Ga  Ga12  1  0.250  0.449  0.051  1.0
  Ga  Ga13  1  0.198  0.198  0.198  1.0
  Ga  Ga14  1  0.698  0.698  0.698  1.0
  Ga  Ga15  1  0.302  0.302  0.302  1.0
  Ga  Ga16  1  0.802  0.802  0.802  1.0
  Ga  Ga17  1  0.449  0.051  0.250  1.0
  Ga  Ga18  1  0.051  0.250  0.449  1.0
  Ga  Ga19  1  0.750  0.551  0.949  1.0
  Ga  Ga20  1  0.551  0.949  0.750  1.0
  Ga  Ga21  1  0.949  0.750  0.551  1.0
  N  N22  1  0.500  0.500  0.500  1.0
  N  N23  1  0.000  0.000  0.000  1.0
[/CIF]
.