The crystal structure described by BaThN2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. Ba(1) is bonded to six equivalent N(1) atoms to form distorted BaN6 pentagonal pyramids that share corners with six equivalent Th(1)N6 octahedra, edges with six equivalent Th(1)N6 octahedra, and edges with six equivalent Ba(1)N6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 12°. Th(1) is bonded to six equivalent N(1) atoms to form ThN6 octahedra that share corners with six equivalent Ba(1)N6 pentagonal pyramids, edges with six equivalent Th(1)N6 octahedra, and edges with six equivalent Ba(1)N6 pentagonal pyramids. N(1) is bonded to three equivalent Ba(1) and three equivalent Th(1) atoms to form a mixture of face, corner, and edge-sharing NBa3Th3 octahedra. The corner-sharing octahedral tilt angles range from 0-44°. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaThN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.764
_cell_length_b   3.764
_cell_length_c   12.905
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   158.317
_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  0.667  0.333  0.750  1.0
  Ba  Ba1  1  0.333  0.667  0.250  1.0
  Th  Th2  1  1.000  1.000  1.000  1.0
  Th  Th3  1  0.000  0.000  0.500  1.0
  N  N4  1  0.667  0.333  0.402  1.0
  N  N5  1  0.333  0.667  0.598  1.0
  N  N6  1  0.333  0.667  0.902  1.0
  N  N7  1  0.667  0.333  0.098  1.0
[/CIF]
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The crystal structure described by BaThN2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. Ba(1) is bonded to six equivalent N(1) atoms to form distorted BaN6 pentagonal pyramids that share corners with six equivalent Th(1)N6 octahedra, edges with six equivalent Th(1)N6 octahedra, and edges with six equivalent Ba(1)N6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 12°. Th(1) is bonded to six equivalent N(1) atoms to form ThN6 octahedra that share corners with six equivalent Ba(1)N6 pentagonal pyramids, edges with six equivalent Th(1)N6 octahedra, and edges with six equivalent Ba(1)N6 pentagonal pyramids. N(1) is bonded to three equivalent Ba(1) and three equivalent Th(1) atoms to form a mixture of face, corner, and edge-sharing NBa3Th3 octahedra. The corner-sharing octahedral tilt angles range from 0-44°. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaThN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.764
_cell_length_b   3.764
_cell_length_c   12.905
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   158.317
_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  0.667  0.333  0.750  1.0
  Ba  Ba1  1  0.333  0.667  0.250  1.0
  Th  Th2  1  1.000  1.000  1.000  1.0
  Th  Th3  1  0.000  0.000  0.500  1.0
  N  N4  1  0.667  0.333  0.402  1.0
  N  N5  1  0.333  0.667  0.598  1.0
  N  N6  1  0.333  0.667  0.902  1.0
  N  N7  1  0.667  0.333  0.098  1.0
[/CIF]
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