The material described by Hf2N2Se crystallizes in the trigonal P-3m1 space group. Hf(1) is bonded in a 4-coordinate geometry to four equivalent N(1) and three equivalent Se(1) atoms. N(1) is bonded to four equivalent Hf(1) atoms to form NHf4 tetrahedra that share corners with six equivalent Se(1)Hf6 octahedra, corners with six equivalent N(1)Hf4 tetrahedra, edges with three equivalent Se(1)Hf6 octahedra, and edges with three equivalent N(1)Hf4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-46°. Se(1) is bonded to six equivalent Hf(1) atoms to form distorted SeHf6 octahedra that share corners with twelve equivalent N(1)Hf4 tetrahedra, edges with six equivalent Se(1)Hf6 octahedra, and edges with six equivalent N(1)Hf4 tetrahedra. is represented by the CIF card [CIF]
data_Hf2SeN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.602
_cell_length_b   3.602
_cell_length_c   6.615
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   74.314
_cell_formula_units_Z   1
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
  Hf  Hf0  1  0.667  0.333  0.695  1.0
  Hf  Hf1  1  0.333  0.667  0.305  1.0
  Se  Se2  1  0.000  0.000  0.000  1.0
  N  N3  1  0.667  0.333  0.369  1.0
  N  N4  1  0.333  0.667  0.631  1.0
[/CIF]
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The material described by Hf2N2Se crystallizes in the trigonal P-3m1 space group. Hf(1) is bonded in a 4-coordinate geometry to four equivalent N(1) and three equivalent Se(1) atoms. N(1) is bonded to four equivalent Hf(1) atoms to form NHf4 tetrahedra that share corners with six equivalent Se(1)Hf6 octahedra, corners with six equivalent N(1)Hf4 tetrahedra, edges with three equivalent Se(1)Hf6 octahedra, and edges with three equivalent N(1)Hf4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-46°. Se(1) is bonded to six equivalent Hf(1) atoms to form distorted SeHf6 octahedra that share corners with twelve equivalent N(1)Hf4 tetrahedra, edges with six equivalent Se(1)Hf6 octahedra, and edges with six equivalent N(1)Hf4 tetrahedra. is represented by the CIF card [CIF]
data_Hf2SeN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.602
_cell_length_b   3.602
_cell_length_c   6.615
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   74.314
_cell_formula_units_Z   1
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
  Hf  Hf0  1  0.667  0.333  0.695  1.0
  Hf  Hf1  1  0.333  0.667  0.305  1.0
  Se  Se2  1  0.000  0.000  0.000  1.0
  N  N3  1  0.667  0.333  0.369  1.0
  N  N4  1  0.333  0.667  0.631  1.0
[/CIF]
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