The crystal structure described by Ba3GaN3 crystallizes in the hexagonal P6_3/m space group. Ba(1) is bonded to five equivalent N(1) atoms to form a mixture of distorted corner and edge-sharing BaN5 trigonal bipyramids. Ga(1) is bonded in a trigonal planar geometry to three equivalent N(1) atoms. N(1) is bonded to five equivalent Ba(1) and one Ga(1) atom to form a mixture of distorted corner and edge-sharing NBa5Ga octahedra. The corner-sharing octahedral tilt angles range from 16-48°. is represented by the CIF file [CIF]
data_Ba3GaN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.080
_cell_length_b   8.080
_cell_length_c   5.791
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   327.438
_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  0.931  0.638  0.250  1.0
  Ba  Ba1  1  0.707  0.069  0.250  1.0
  Ba  Ba2  1  0.362  0.293  0.250  1.0
  Ba  Ba3  1  0.069  0.362  0.750  1.0
  Ba  Ba4  1  0.293  0.931  0.750  1.0
  Ba  Ba5  1  0.638  0.707  0.750  1.0
  Ga  Ga6  1  0.667  0.333  0.750  1.0
  Ga  Ga7  1  0.333  0.667  0.250  1.0
  N  N8  1  0.891  0.582  0.750  1.0
  N  N9  1  0.691  0.109  0.750  1.0
  N  N10  1  0.418  0.309  0.750  1.0
  N  N11  1  0.109  0.418  0.250  1.0
  N  N12  1  0.309  0.891  0.250  1.0
  N  N13  1  0.582  0.691  0.250  1.0
[/CIF]
.
The crystal structure described by Ba3GaN3 crystallizes in the hexagonal P6_3/m space group. Ba(1) is bonded to five equivalent N(1) atoms to form a mixture of distorted corner and edge-sharing BaN5 trigonal bipyramids. Ga(1) is bonded in a trigonal planar geometry to three equivalent N(1) atoms. N(1) is bonded to five equivalent Ba(1) and one Ga(1) atom to form a mixture of distorted corner and edge-sharing NBa5Ga octahedra. The corner-sharing octahedral tilt angles range from 16-48°. is represented by the CIF file [CIF]
data_Ba3GaN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.080
_cell_length_b   8.080
_cell_length_c   5.791
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   327.438
_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  0.931  0.638  0.250  1.0
  Ba  Ba1  1  0.707  0.069  0.250  1.0
  Ba  Ba2  1  0.362  0.293  0.250  1.0
  Ba  Ba3  1  0.069  0.362  0.750  1.0
  Ba  Ba4  1  0.293  0.931  0.750  1.0
  Ba  Ba5  1  0.638  0.707  0.750  1.0
  Ga  Ga6  1  0.667  0.333  0.750  1.0
  Ga  Ga7  1  0.333  0.667  0.250  1.0
  N  N8  1  0.891  0.582  0.750  1.0
  N  N9  1  0.691  0.109  0.750  1.0
  N  N10  1  0.418  0.309  0.750  1.0
  N  N11  1  0.109  0.418  0.250  1.0
  N  N12  1  0.309  0.891  0.250  1.0
  N  N13  1  0.582  0.691  0.250  1.0
[/CIF]
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