The compound described by Ti(FeN)4 crystallizes in the triclinic P-1 space group. Ti(1) is bonded in a distorted rectangular see-saw-like geometry to one N(1), one N(2), one N(3), and one N(4) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one N(1), one N(2), one N(3), and one N(4) atom to form a mixture of distorted corner and edge-sharing FeN4 tetrahedra. In the second Fe site, Fe(2) is bonded in a 4-coordinate geometry to two equivalent N(2) and two equivalent N(3) atoms. In the third Fe site, Fe(3) is bonded to one N(3), two equivalent N(1), and two equivalent N(4) atoms to form FeN5 square pyramids that share  a cornercorner with one Fe(1)N4 tetrahedra, edges with two equivalent Fe(3)N5 square pyramids, and edges with two equivalent Fe(1)N4 tetrahedra. In the fourth Fe site, Fe(4) is bonded in a 4-coordinate geometry to one N(1), one N(3), and two equivalent N(4) atoms. There are four inequivalent N sites. In the first N site, N(1) is bonded in a 5-coordinate geometry to one Ti(1), one Fe(1), one Fe(4), and two equivalent Fe(3) atoms. In the second N site, N(2) is bonded in a 4-coordinate geometry to one Ti(1), one Fe(1), and two equivalent Fe(2) atoms. In the third N site, N(3) is bonded to one Ti(1), one Fe(1), one Fe(3), one Fe(4), and two equivalent Fe(2) atoms to form edge-sharing NTiFe5 octahedra. In the fourth N site, N(4) is bonded to one Ti(1), one Fe(1), two equivalent Fe(3), and two equivalent Fe(4) atoms to form edge-sharing NTiFe5 octahedra. is represented by the CIF card [CIF]
data_Ti(FeN)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.242
_cell_length_b   5.071
_cell_length_c   7.857
_cell_angle_alpha   66.702
_cell_angle_beta   83.425
_cell_angle_gamma   65.070
_symmetry_Int_Tables_number   1
_cell_volume   173.596
_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  0.787  0.784  0.787  1.0
  Ti  Ti1  1  0.213  0.216  0.213  1.0
  Fe  Fe2  1  0.683  0.636  0.217  1.0
  Fe  Fe3  1  0.317  0.364  0.783  1.0
  Fe  Fe4  1  0.760  0.196  0.027  1.0
  Fe  Fe5  1  0.240  0.804  0.973  1.0
  Fe  Fe6  1  0.734  0.471  0.591  1.0
  Fe  Fe7  1  0.266  0.529  0.409  1.0
  Fe  Fe8  1  0.278  0.975  0.613  1.0
  Fe  Fe9  1  0.722  0.025  0.387  1.0
  N  N10  1  0.997  0.668  0.583  1.0
  N  N11  1  0.003  0.332  0.417  1.0
  N  N12  1  0.882  0.789  0.025  1.0
  N  N13  1  0.118  0.211  0.975  1.0
  N  N14  1  0.527  0.571  0.810  1.0
  N  N15  1  0.473  0.429  0.190  1.0
  N  N16  1  0.465  0.806  0.393  1.0
  N  N17  1  0.535  0.194  0.607  1.0
[/CIF]
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The compound described by Ti(FeN)4 crystallizes in the triclinic P-1 space group. Ti(1) is bonded in a distorted rectangular see-saw-like geometry to one N(1), one N(2), one N(3), and one N(4) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one N(1), one N(2), one N(3), and one N(4) atom to form a mixture of distorted corner and edge-sharing FeN4 tetrahedra. In the second Fe site, Fe(2) is bonded in a 4-coordinate geometry to two equivalent N(2) and two equivalent N(3) atoms. In the third Fe site, Fe(3) is bonded to one N(3), two equivalent N(1), and two equivalent N(4) atoms to form FeN5 square pyramids that share  a cornercorner with one Fe(1)N4 tetrahedra, edges with two equivalent Fe(3)N5 square pyramids, and edges with two equivalent Fe(1)N4 tetrahedra. In the fourth Fe site, Fe(4) is bonded in a 4-coordinate geometry to one N(1), one N(3), and two equivalent N(4) atoms. There are four inequivalent N sites. In the first N site, N(1) is bonded in a 5-coordinate geometry to one Ti(1), one Fe(1), one Fe(4), and two equivalent Fe(3) atoms. In the second N site, N(2) is bonded in a 4-coordinate geometry to one Ti(1), one Fe(1), and two equivalent Fe(2) atoms. In the third N site, N(3) is bonded to one Ti(1), one Fe(1), one Fe(3), one Fe(4), and two equivalent Fe(2) atoms to form edge-sharing NTiFe5 octahedra. In the fourth N site, N(4) is bonded to one Ti(1), one Fe(1), two equivalent Fe(3), and two equivalent Fe(4) atoms to form edge-sharing NTiFe5 octahedra. is represented by the CIF card [CIF]
data_Ti(FeN)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.242
_cell_length_b   5.071
_cell_length_c   7.857
_cell_angle_alpha   66.702
_cell_angle_beta   83.425
_cell_angle_gamma   65.070
_symmetry_Int_Tables_number   1
_cell_volume   173.596
_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  0.787  0.784  0.787  1.0
  Ti  Ti1  1  0.213  0.216  0.213  1.0
  Fe  Fe2  1  0.683  0.636  0.217  1.0
  Fe  Fe3  1  0.317  0.364  0.783  1.0
  Fe  Fe4  1  0.760  0.196  0.027  1.0
  Fe  Fe5  1  0.240  0.804  0.973  1.0
  Fe  Fe6  1  0.734  0.471  0.591  1.0
  Fe  Fe7  1  0.266  0.529  0.409  1.0
  Fe  Fe8  1  0.278  0.975  0.613  1.0
  Fe  Fe9  1  0.722  0.025  0.387  1.0
  N  N10  1  0.997  0.668  0.583  1.0
  N  N11  1  0.003  0.332  0.417  1.0
  N  N12  1  0.882  0.789  0.025  1.0
  N  N13  1  0.118  0.211  0.975  1.0
  N  N14  1  0.527  0.571  0.810  1.0
  N  N15  1  0.473  0.429  0.190  1.0
  N  N16  1  0.465  0.806  0.393  1.0
  N  N17  1  0.535  0.194  0.607  1.0
[/CIF]
.