The structure described by Ti2N2Se crystallizes in the trigonal P-3m1 space group. Ti(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 Ti(1) atoms to form NTi4 trigonal pyramids that share corners with six equivalent Se(1)Ti6 octahedra, corners with six equivalent N(1)Ti4 trigonal pyramids, edges with three equivalent Se(1)Ti6 octahedra, and edges with three equivalent N(1)Ti4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 36-45°. Se(1) is bonded to six equivalent Ti(1) atoms to form distorted SeTi6 octahedra that share corners with twelve equivalent N(1)Ti4 trigonal pyramids, edges with six equivalent Se(1)Ti6 octahedra, and edges with six equivalent N(1)Ti4 trigonal pyramids. is represented by the CIF file [CIF]
data_Ti2SeN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.430
_cell_length_b   3.430
_cell_length_c   6.414
_cell_angle_alpha   90.004
_cell_angle_beta   89.991
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   65.348
_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
  Ti  Ti0  1  0.667  0.333  0.687  1.0
  Ti  Ti1  1  0.333  0.667  0.313  1.0
  Se  Se2  1  0.000  0.000  1.000  1.0
  N  N3  1  0.667  0.333  0.367  1.0
  N  N4  1  0.333  0.667  0.633  1.0
[/CIF]
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The structure described by Ti2N2Se crystallizes in the trigonal P-3m1 space group. Ti(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 Ti(1) atoms to form NTi4 trigonal pyramids that share corners with six equivalent Se(1)Ti6 octahedra, corners with six equivalent N(1)Ti4 trigonal pyramids, edges with three equivalent Se(1)Ti6 octahedra, and edges with three equivalent N(1)Ti4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 36-45°. Se(1) is bonded to six equivalent Ti(1) atoms to form distorted SeTi6 octahedra that share corners with twelve equivalent N(1)Ti4 trigonal pyramids, edges with six equivalent Se(1)Ti6 octahedra, and edges with six equivalent N(1)Ti4 trigonal pyramids. is represented by the CIF file [CIF]
data_Ti2SeN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.430
_cell_length_b   3.430
_cell_length_c   6.414
_cell_angle_alpha   90.004
_cell_angle_beta   89.991
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   65.348
_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
  Ti  Ti0  1  0.667  0.333  0.687  1.0
  Ti  Ti1  1  0.333  0.667  0.313  1.0
  Se  Se2  1  0.000  0.000  1.000  1.0
  N  N3  1  0.667  0.333  0.367  1.0
  N  N4  1  0.333  0.667  0.633  1.0
[/CIF]
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