The material described by BaTiN2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. Ba(1) is bonded in a 6-coordinate geometry to six equivalent N(1) atoms. Ti(1) is bonded to six equivalent N(1) atoms to form edge-sharing TiN6 octahedra. N(1) is bonded to three equivalent Ba(1) and three equivalent Ti(1) atoms to form a mixture of distorted edge, corner, and face-sharing NBa3Ti3 octahedra. The corner-sharing octahedral tilt angles range from 0-40°. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaTiN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.282
_cell_length_b   3.282
_cell_length_c   12.260
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   114.340
_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  0.333  0.667  0.750  1.0
  Ba  Ba1  1  0.667  0.333  0.250  1.0
  Ti  Ti2  1  0.000  0.000  0.000  1.0
  Ti  Ti3  1  0.000  0.000  0.500  1.0
  N  N4  1  0.667  0.333  0.912  1.0
  N  N5  1  0.333  0.667  0.088  1.0
  N  N6  1  0.333  0.667  0.412  1.0
  N  N7  1  0.667  0.333  0.588  1.0
[/CIF]
.
The material described by BaTiN2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. Ba(1) is bonded in a 6-coordinate geometry to six equivalent N(1) atoms. Ti(1) is bonded to six equivalent N(1) atoms to form edge-sharing TiN6 octahedra. N(1) is bonded to three equivalent Ba(1) and three equivalent Ti(1) atoms to form a mixture of distorted edge, corner, and face-sharing NBa3Ti3 octahedra. The corner-sharing octahedral tilt angles range from 0-40°. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaTiN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.282
_cell_length_b   3.282
_cell_length_c   12.260
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   114.340
_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  0.333  0.667  0.750  1.0
  Ba  Ba1  1  0.667  0.333  0.250  1.0
  Ti  Ti2  1  0.000  0.000  0.000  1.0
  Ti  Ti3  1  0.000  0.000  0.500  1.0
  N  N4  1  0.667  0.333  0.912  1.0
  N  N5  1  0.333  0.667  0.088  1.0
  N  N6  1  0.333  0.667  0.412  1.0
  N  N7  1  0.667  0.333  0.588  1.0
[/CIF]
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