The crystal structure described by TiFeN2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmcm space group. Ti(1) is bonded to six equivalent N(1) atoms to form distorted TiN6 pentagonal pyramids that share corners with six equivalent Fe(1)N6 octahedra, edges with six equivalent Fe(1)N6 octahedra, and edges with six equivalent Ti(1)N6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 5°. Fe(1) is bonded to six equivalent N(1) atoms to form FeN6 octahedra that share corners with six equivalent Ti(1)N6 pentagonal pyramids, edges with six equivalent Fe(1)N6 octahedra, and edges with six equivalent Ti(1)N6 pentagonal pyramids. N(1) is bonded to three equivalent Ti(1) and three equivalent Fe(1) atoms to form a mixture of corner, face, and edge-sharing NTi3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-47°. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiFeN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.943
_cell_length_b   2.945
_cell_length_c   9.315
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.977
_symmetry_Int_Tables_number   1
_cell_volume   69.954
_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
  Ti  Ti0  1  0.669  0.338  0.250  1.0
  Ti  Ti1  1  0.331  0.662  0.750  1.0
  Fe  Fe2  1  0.000  0.000  0.000  1.0
  Fe  Fe3  1  0.000  0.000  0.500  1.0
  N  N4  1  0.666  0.333  0.887  1.0
  N  N5  1  0.334  0.667  0.113  1.0
  N  N6  1  0.334  0.667  0.387  1.0
  N  N7  1  0.666  0.333  0.613  1.0
[/CIF]
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The crystal structure described by TiFeN2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmcm space group. Ti(1) is bonded to six equivalent N(1) atoms to form distorted TiN6 pentagonal pyramids that share corners with six equivalent Fe(1)N6 octahedra, edges with six equivalent Fe(1)N6 octahedra, and edges with six equivalent Ti(1)N6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 5°. Fe(1) is bonded to six equivalent N(1) atoms to form FeN6 octahedra that share corners with six equivalent Ti(1)N6 pentagonal pyramids, edges with six equivalent Fe(1)N6 octahedra, and edges with six equivalent Ti(1)N6 pentagonal pyramids. N(1) is bonded to three equivalent Ti(1) and three equivalent Fe(1) atoms to form a mixture of corner, face, and edge-sharing NTi3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-47°. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiFeN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.943
_cell_length_b   2.945
_cell_length_c   9.315
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.977
_symmetry_Int_Tables_number   1
_cell_volume   69.954
_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
  Ti  Ti0  1  0.669  0.338  0.250  1.0
  Ti  Ti1  1  0.331  0.662  0.750  1.0
  Fe  Fe2  1  0.000  0.000  0.000  1.0
  Fe  Fe3  1  0.000  0.000  0.500  1.0
  N  N4  1  0.666  0.333  0.887  1.0
  N  N5  1  0.334  0.667  0.113  1.0
  N  N6  1  0.334  0.667  0.387  1.0
  N  N7  1  0.666  0.333  0.613  1.0
[/CIF]
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