The material structure described by Ba3TaN3 crystallizes in the hexagonal P6_3/m space group. Ba(1) is bonded in a 4-coordinate geometry to four equivalent N(1) atoms. Ta(1) is bonded in a trigonal planar geometry to three equivalent N(1) atoms. N(1) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one Ta(1) atom. is represented by the CIF card [CIF]
data_Ba3TaN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.367
_cell_length_b   8.367
_cell_length_c   5.859
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   355.218
_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  0.888  0.638  0.250  1.0
  Ba  Ba1  1  0.750  0.112  0.250  1.0
  Ba  Ba2  1  0.362  0.250  0.250  1.0
  Ba  Ba3  1  0.112  0.362  0.750  1.0
  Ba  Ba4  1  0.250  0.888  0.750  1.0
  Ba  Ba5  1  0.638  0.750  0.750  1.0
  Ta  Ta6  1  0.667  0.333  0.750  1.0
  Ta  Ta7  1  0.333  0.667  0.250  1.0
  N  N8  1  0.860  0.592  0.750  1.0
  N  N9  1  0.732  0.140  0.750  1.0
  N  N10  1  0.408  0.268  0.750  1.0
  N  N11  1  0.140  0.408  0.250  1.0
  N  N12  1  0.268  0.860  0.250  1.0
  N  N13  1  0.592  0.732  0.250  1.0
[/CIF]
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The material structure described by Ba3TaN3 crystallizes in the hexagonal P6_3/m space group. Ba(1) is bonded in a 4-coordinate geometry to four equivalent N(1) atoms. Ta(1) is bonded in a trigonal planar geometry to three equivalent N(1) atoms. N(1) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one Ta(1) atom. is represented by the CIF card [CIF]
data_Ba3TaN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.367
_cell_length_b   8.367
_cell_length_c   5.859
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   355.218
_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  0.888  0.638  0.250  1.0
  Ba  Ba1  1  0.750  0.112  0.250  1.0
  Ba  Ba2  1  0.362  0.250  0.250  1.0
  Ba  Ba3  1  0.112  0.362  0.750  1.0
  Ba  Ba4  1  0.250  0.888  0.750  1.0
  Ba  Ba5  1  0.638  0.750  0.750  1.0
  Ta  Ta6  1  0.667  0.333  0.750  1.0
  Ta  Ta7  1  0.333  0.667  0.250  1.0
  N  N8  1  0.860  0.592  0.750  1.0
  N  N9  1  0.732  0.140  0.750  1.0
  N  N10  1  0.408  0.268  0.750  1.0
  N  N11  1  0.140  0.408  0.250  1.0
  N  N12  1  0.268  0.860  0.250  1.0
  N  N13  1  0.592  0.732  0.250  1.0
[/CIF]
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