The compound described by TiFeN2 crystallizes in the orthorhombic Pnma space group. Ti(1) is bonded to two equivalent N(2) and three equivalent N(1) atoms to form TiN5 trigonal bipyramids that share corners with four equivalent Ti(1)N5 trigonal bipyramids, corners with four equivalent Fe(1)N5 trigonal bipyramids, edges with two equivalent Ti(1)N5 trigonal bipyramids, and edges with four equivalent Fe(1)N5 trigonal bipyramids. Fe(1) is bonded to two equivalent N(1) and three equivalent N(2) atoms to form FeN5 trigonal bipyramids that share corners with four equivalent Ti(1)N5 trigonal bipyramids, corners with four equivalent Fe(1)N5 trigonal bipyramids, edges with two equivalent Fe(1)N5 trigonal bipyramids, and edges with four equivalent Ti(1)N5 trigonal bipyramids. There are two inequivalent N sites. In the first N site, N(1) is bonded to three equivalent Ti(1) and two equivalent Fe(1) atoms to form NTi3Fe2 trigonal bipyramids that share corners with four equivalent N(2)Ti2Fe3 trigonal bipyramids, corners with four equivalent N(1)Ti3Fe2 trigonal bipyramids, edges with two equivalent N(1)Ti3Fe2 trigonal bipyramids, and edges with four equivalent N(2)Ti2Fe3 trigonal bipyramids. In the second N site, N(2) is bonded to two equivalent Ti(1) and three equivalent Fe(1) atoms to form NTi2Fe3 trigonal bipyramids that share corners with four equivalent N(2)Ti2Fe3 trigonal bipyramids, corners with four equivalent N(1)Ti3Fe2 trigonal bipyramids, edges with two equivalent N(2)Ti2Fe3 trigonal bipyramids, and edges with four equivalent N(1)Ti3Fe2 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiFeN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.783
_cell_length_b   6.875
_cell_length_c   4.115
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   163.626
_cell_formula_units_Z   4
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  0.615  0.378  0.935  1.0
  Ti  Ti1  1  0.385  0.622  0.435  1.0
  Ti  Ti2  1  0.885  0.878  0.435  1.0
  Ti  Ti3  1  0.115  0.122  0.935  1.0
  Fe  Fe4  1  0.564  0.844  0.935  1.0
  Fe  Fe5  1  0.436  0.156  0.435  1.0
  Fe  Fe6  1  0.936  0.344  0.435  1.0
  Fe  Fe7  1  0.064  0.656  0.935  1.0
  N  N8  1  0.607  0.394  0.435  1.0
  N  N9  1  0.393  0.606  0.935  1.0
  N  N10  1  0.893  0.894  0.935  1.0
  N  N11  1  0.107  0.106  0.435  1.0
  N  N12  1  0.540  0.882  0.435  1.0
  N  N13  1  0.460  0.118  0.935  1.0
  N  N14  1  0.960  0.382  0.935  1.0
  N  N15  1  0.040  0.618  0.435  1.0
[/CIF]
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The compound described by TiFeN2 crystallizes in the orthorhombic Pnma space group. Ti(1) is bonded to two equivalent N(2) and three equivalent N(1) atoms to form TiN5 trigonal bipyramids that share corners with four equivalent Ti(1)N5 trigonal bipyramids, corners with four equivalent Fe(1)N5 trigonal bipyramids, edges with two equivalent Ti(1)N5 trigonal bipyramids, and edges with four equivalent Fe(1)N5 trigonal bipyramids. Fe(1) is bonded to two equivalent N(1) and three equivalent N(2) atoms to form FeN5 trigonal bipyramids that share corners with four equivalent Ti(1)N5 trigonal bipyramids, corners with four equivalent Fe(1)N5 trigonal bipyramids, edges with two equivalent Fe(1)N5 trigonal bipyramids, and edges with four equivalent Ti(1)N5 trigonal bipyramids. There are two inequivalent N sites. In the first N site, N(1) is bonded to three equivalent Ti(1) and two equivalent Fe(1) atoms to form NTi3Fe2 trigonal bipyramids that share corners with four equivalent N(2)Ti2Fe3 trigonal bipyramids, corners with four equivalent N(1)Ti3Fe2 trigonal bipyramids, edges with two equivalent N(1)Ti3Fe2 trigonal bipyramids, and edges with four equivalent N(2)Ti2Fe3 trigonal bipyramids. In the second N site, N(2) is bonded to two equivalent Ti(1) and three equivalent Fe(1) atoms to form NTi2Fe3 trigonal bipyramids that share corners with four equivalent N(2)Ti2Fe3 trigonal bipyramids, corners with four equivalent N(1)Ti3Fe2 trigonal bipyramids, edges with two equivalent N(2)Ti2Fe3 trigonal bipyramids, and edges with four equivalent N(1)Ti3Fe2 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiFeN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.783
_cell_length_b   6.875
_cell_length_c   4.115
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   163.626
_cell_formula_units_Z   4
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  0.615  0.378  0.935  1.0
  Ti  Ti1  1  0.385  0.622  0.435  1.0
  Ti  Ti2  1  0.885  0.878  0.435  1.0
  Ti  Ti3  1  0.115  0.122  0.935  1.0
  Fe  Fe4  1  0.564  0.844  0.935  1.0
  Fe  Fe5  1  0.436  0.156  0.435  1.0
  Fe  Fe6  1  0.936  0.344  0.435  1.0
  Fe  Fe7  1  0.064  0.656  0.935  1.0
  N  N8  1  0.607  0.394  0.435  1.0
  N  N9  1  0.393  0.606  0.935  1.0
  N  N10  1  0.893  0.894  0.935  1.0
  N  N11  1  0.107  0.106  0.435  1.0
  N  N12  1  0.540  0.882  0.435  1.0
  N  N13  1  0.460  0.118  0.935  1.0
  N  N14  1  0.960  0.382  0.935  1.0
  N  N15  1  0.040  0.618  0.435  1.0
[/CIF]
.