The material described by Ti(CrN)4 crystallizes in the triclinic P-1 space group. Ti(1) is bonded in a rectangular see-saw-like geometry to one N(1), one N(2), one N(3), and one N(4) atom. There are four inequivalent Cr sites. In the first Cr site, Cr(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 CrN4 tetrahedra. In the second Cr site, Cr(2) is bonded in a 4-coordinate geometry to two equivalent N(2) and two equivalent N(3) atoms. In the third Cr site, Cr(3) is bonded to one N(3), two equivalent N(1), and two equivalent N(4) atoms to form CrN5 square pyramids that share corners with three equivalent Cr(4)N5 square pyramids,  a cornercorner with one Cr(1)N4 tetrahedra, edges with two equivalent Cr(3)N5 square pyramids, edges with three equivalent Cr(4)N5 square pyramids, and edges with two equivalent Cr(1)N4 tetrahedra. In the fourth Cr site, Cr(4) is bonded to one N(3), two equivalent N(1), and two equivalent N(4) atoms to form CrN5 square pyramids that share corners with three equivalent Cr(3)N5 square pyramids, corners with three equivalent Cr(1)N4 tetrahedra, edges with two equivalent Cr(4)N5 square pyramids, edges with three equivalent Cr(3)N5 square pyramids, and  an edgeedge with one Cr(1)N4 tetrahedra. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Ti(1), one Cr(1), two equivalent Cr(3), and two equivalent Cr(4) atoms to form NTiCr5 octahedra that share corners with two equivalent N(3)TiCr5 octahedra, corners with two equivalent N(4)TiCr5 octahedra, corners with two equivalent N(2)TiCr3 tetrahedra, edges with two equivalent N(1)TiCr5 octahedra, edges with two equivalent N(3)TiCr5 octahedra, and edges with four equivalent N(4)TiCr5 octahedra. The corner-sharing octahedral tilt angles range from 1-13°. In the second N site, N(2) is bonded to one Ti(1), one Cr(1), and two equivalent Cr(2) atoms to form NTiCr3 tetrahedra that share corners with two equivalent N(1)TiCr5 octahedra, corners with two equivalent N(4)TiCr5 octahedra, corners with six equivalent N(3)TiCr5 octahedra, and  an edgeedge with one N(2)TiCr3 tetrahedra. The corner-sharing octahedral tilt angles range from 49-76°. In the third N site, N(3) is bonded to one Ti(1), one Cr(1), one Cr(3), one Cr(4), and two equivalent Cr(2) atoms to form NTiCr5 octahedra that share corners with two equivalent N(1)TiCr5 octahedra, corners with six equivalent N(2)TiCr3 tetrahedra,  an edgeedge with one N(3)TiCr5 octahedra, edges with two equivalent N(1)TiCr5 octahedra, and edges with three equivalent N(4)TiCr5 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fourth N site, N(4) is bonded to one Ti(1), one Cr(1), two equivalent Cr(3), and two equivalent Cr(4) atoms to form NTiCr5 octahedra that share corners with two equivalent N(1)TiCr5 octahedra, corners with two equivalent N(2)TiCr3 tetrahedra, edges with two equivalent N(4)TiCr5 octahedra, edges with three equivalent N(3)TiCr5 octahedra, and edges with four equivalent N(1)TiCr5 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti(CrN)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.988
_cell_length_b   4.978
_cell_length_c   7.885
_cell_angle_alpha   71.168
_cell_angle_beta   83.314
_cell_angle_gamma   69.367
_symmetry_Int_Tables_number   1
_cell_volume   173.404
_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  0.747  0.859  0.776  1.0
  Ti  Ti1  1  0.253  0.141  0.224  1.0
  Cr  Cr2  1  0.740  0.619  0.237  1.0
  Cr  Cr3  1  0.260  0.381  0.763  1.0
  Cr  Cr4  1  0.760  0.240  0.999  1.0
  Cr  Cr5  1  0.240  0.760  0.001  1.0
  Cr  Cr6  1  0.751  0.439  0.613  1.0
  Cr  Cr7  1  0.249  0.561  0.387  1.0
  Cr  Cr8  1  0.244  0.944  0.616  1.0
  Cr  Cr9  1  0.756  0.056  0.384  1.0
  N  N10  1  1.000  0.706  0.582  1.0
  N  N11  1  0.000  0.294  0.418  1.0
  N  N12  1  0.839  0.830  0.014  1.0
  N  N13  1  0.161  0.170  0.986  1.0
  N  N14  1  0.497  0.591  0.819  1.0
  N  N15  1  0.503  0.409  0.181  1.0
  N  N16  1  0.505  0.792  0.413  1.0
  N  N17  1  0.495  0.208  0.587  1.0
[/CIF]
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The material described by Ti(CrN)4 crystallizes in the triclinic P-1 space group. Ti(1) is bonded in a rectangular see-saw-like geometry to one N(1), one N(2), one N(3), and one N(4) atom. There are four inequivalent Cr sites. In the first Cr site, Cr(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 CrN4 tetrahedra. In the second Cr site, Cr(2) is bonded in a 4-coordinate geometry to two equivalent N(2) and two equivalent N(3) atoms. In the third Cr site, Cr(3) is bonded to one N(3), two equivalent N(1), and two equivalent N(4) atoms to form CrN5 square pyramids that share corners with three equivalent Cr(4)N5 square pyramids,  a cornercorner with one Cr(1)N4 tetrahedra, edges with two equivalent Cr(3)N5 square pyramids, edges with three equivalent Cr(4)N5 square pyramids, and edges with two equivalent Cr(1)N4 tetrahedra. In the fourth Cr site, Cr(4) is bonded to one N(3), two equivalent N(1), and two equivalent N(4) atoms to form CrN5 square pyramids that share corners with three equivalent Cr(3)N5 square pyramids, corners with three equivalent Cr(1)N4 tetrahedra, edges with two equivalent Cr(4)N5 square pyramids, edges with three equivalent Cr(3)N5 square pyramids, and  an edgeedge with one Cr(1)N4 tetrahedra. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Ti(1), one Cr(1), two equivalent Cr(3), and two equivalent Cr(4) atoms to form NTiCr5 octahedra that share corners with two equivalent N(3)TiCr5 octahedra, corners with two equivalent N(4)TiCr5 octahedra, corners with two equivalent N(2)TiCr3 tetrahedra, edges with two equivalent N(1)TiCr5 octahedra, edges with two equivalent N(3)TiCr5 octahedra, and edges with four equivalent N(4)TiCr5 octahedra. The corner-sharing octahedral tilt angles range from 1-13°. In the second N site, N(2) is bonded to one Ti(1), one Cr(1), and two equivalent Cr(2) atoms to form NTiCr3 tetrahedra that share corners with two equivalent N(1)TiCr5 octahedra, corners with two equivalent N(4)TiCr5 octahedra, corners with six equivalent N(3)TiCr5 octahedra, and  an edgeedge with one N(2)TiCr3 tetrahedra. The corner-sharing octahedral tilt angles range from 49-76°. In the third N site, N(3) is bonded to one Ti(1), one Cr(1), one Cr(3), one Cr(4), and two equivalent Cr(2) atoms to form NTiCr5 octahedra that share corners with two equivalent N(1)TiCr5 octahedra, corners with six equivalent N(2)TiCr3 tetrahedra,  an edgeedge with one N(3)TiCr5 octahedra, edges with two equivalent N(1)TiCr5 octahedra, and edges with three equivalent N(4)TiCr5 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fourth N site, N(4) is bonded to one Ti(1), one Cr(1), two equivalent Cr(3), and two equivalent Cr(4) atoms to form NTiCr5 octahedra that share corners with two equivalent N(1)TiCr5 octahedra, corners with two equivalent N(2)TiCr3 tetrahedra, edges with two equivalent N(4)TiCr5 octahedra, edges with three equivalent N(3)TiCr5 octahedra, and edges with four equivalent N(1)TiCr5 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti(CrN)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.988
_cell_length_b   4.978
_cell_length_c   7.885
_cell_angle_alpha   71.168
_cell_angle_beta   83.314
_cell_angle_gamma   69.367
_symmetry_Int_Tables_number   1
_cell_volume   173.404
_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  0.747  0.859  0.776  1.0
  Ti  Ti1  1  0.253  0.141  0.224  1.0
  Cr  Cr2  1  0.740  0.619  0.237  1.0
  Cr  Cr3  1  0.260  0.381  0.763  1.0
  Cr  Cr4  1  0.760  0.240  0.999  1.0
  Cr  Cr5  1  0.240  0.760  0.001  1.0
  Cr  Cr6  1  0.751  0.439  0.613  1.0
  Cr  Cr7  1  0.249  0.561  0.387  1.0
  Cr  Cr8  1  0.244  0.944  0.616  1.0
  Cr  Cr9  1  0.756  0.056  0.384  1.0
  N  N10  1  1.000  0.706  0.582  1.0
  N  N11  1  0.000  0.294  0.418  1.0
  N  N12  1  0.839  0.830  0.014  1.0
  N  N13  1  0.161  0.170  0.986  1.0
  N  N14  1  0.497  0.591  0.819  1.0
  N  N15  1  0.503  0.409  0.181  1.0
  N  N16  1  0.505  0.792  0.413  1.0
  N  N17  1  0.495  0.208  0.587  1.0
[/CIF]
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