The material structure described by Ti3Zn3N crystallizes in the cubic Fd-3m space group. Ti(1) is bonded in a bent 150 degrees geometry to two equivalent Zn(1), four equivalent Zn(2), and two equivalent N(1) atoms. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to six equivalent Ti(1) and six equivalent Zn(2) atoms to form ZnTi6Zn6 cuboctahedra that share corners with six equivalent Zn(2)Ti6Zn6 cuboctahedra, edges with six equivalent N(1)Ti6 octahedra, faces with six equivalent Zn(1)Ti6Zn6 cuboctahedra, and faces with eight equivalent Zn(2)Ti6Zn6 cuboctahedra. In the second Zn site, Zn(2) is bonded to six equivalent Ti(1), three equivalent Zn(1), and three equivalent Zn(2) atoms to form distorted ZnTi6Zn6 cuboctahedra that share corners with three equivalent Zn(1)Ti6Zn6 cuboctahedra, corners with six equivalent Zn(2)Ti6Zn6 cuboctahedra, corners with three equivalent N(1)Ti6 octahedra, faces with four equivalent Zn(1)Ti6Zn6 cuboctahedra, faces with nine equivalent Zn(2)Ti6Zn6 cuboctahedra, and faces with three equivalent N(1)Ti6 octahedra. The corner-sharing octahedral tilt angles are 46°. N(1) is bonded to six equivalent Ti(1) atoms to form NTi6 octahedra that share corners with six equivalent Zn(2)Ti6Zn6 cuboctahedra, corners with six equivalent N(1)Ti6 octahedra, edges with six equivalent Zn(1)Ti6Zn6 cuboctahedra, and faces with six equivalent Zn(2)Ti6Zn6 cuboctahedra. The corner-sharing octahedral tilt angles are 35°. is represented by the CIF card [CIF]
data_Ti3Zn3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.072
_cell_length_b   8.072
_cell_length_c   8.072
_cell_angle_alpha   60.001
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   371.883
_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  0.820  0.820  0.180  1.0
  Ti  Ti1  1  0.180  0.180  0.820  1.0
  Ti  Ti2  1  0.820  0.180  0.820  1.0
  Ti  Ti3  1  0.180  0.820  0.180  1.0
  Ti  Ti4  1  0.180  0.820  0.820  1.0
  Ti  Ti5  1  0.820  0.180  0.180  1.0
  Ti  Ti6  1  0.430  0.430  0.070  1.0
  Ti  Ti7  1  0.070  0.070  0.430  1.0
  Ti  Ti8  1  0.430  0.070  0.430  1.0
  Ti  Ti9  1  0.070  0.430  0.070  1.0
  Ti  Ti10  1  0.070  0.430  0.430  1.0
  Ti  Ti11  1  0.430  0.070  0.070  1.0
  Zn  Zn12  1  0.125  0.625  0.625  1.0
  Zn  Zn13  1  0.625  0.125  0.625  1.0
  Zn  Zn14  1  0.625  0.625  0.125  1.0
  Zn  Zn15  1  0.625  0.625  0.625  1.0
  Zn  Zn16  1  0.753  0.416  0.416  1.0
  Zn  Zn17  1  0.416  0.753  0.416  1.0
  Zn  Zn18  1  0.416  0.416  0.753  1.0
  Zn  Zn19  1  0.416  0.416  0.416  1.0
  Zn  Zn20  1  0.497  0.834  0.834  1.0
  Zn  Zn21  1  0.834  0.497  0.834  1.0
  Zn  Zn22  1  0.834  0.834  0.497  1.0
  Zn  Zn23  1  0.834  0.834  0.834  1.0
  N  N24  1  0.625  0.125  0.125  1.0
  N  N25  1  0.125  0.625  0.125  1.0
  N  N26  1  0.125  0.125  0.625  1.0
  N  N27  1  0.125  0.125  0.125  1.0
[/CIF]
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The material structure described by Ti3Zn3N crystallizes in the cubic Fd-3m space group. Ti(1) is bonded in a bent 150 degrees geometry to two equivalent Zn(1), four equivalent Zn(2), and two equivalent N(1) atoms. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to six equivalent Ti(1) and six equivalent Zn(2) atoms to form ZnTi6Zn6 cuboctahedra that share corners with six equivalent Zn(2)Ti6Zn6 cuboctahedra, edges with six equivalent N(1)Ti6 octahedra, faces with six equivalent Zn(1)Ti6Zn6 cuboctahedra, and faces with eight equivalent Zn(2)Ti6Zn6 cuboctahedra. In the second Zn site, Zn(2) is bonded to six equivalent Ti(1), three equivalent Zn(1), and three equivalent Zn(2) atoms to form distorted ZnTi6Zn6 cuboctahedra that share corners with three equivalent Zn(1)Ti6Zn6 cuboctahedra, corners with six equivalent Zn(2)Ti6Zn6 cuboctahedra, corners with three equivalent N(1)Ti6 octahedra, faces with four equivalent Zn(1)Ti6Zn6 cuboctahedra, faces with nine equivalent Zn(2)Ti6Zn6 cuboctahedra, and faces with three equivalent N(1)Ti6 octahedra. The corner-sharing octahedral tilt angles are 46°. N(1) is bonded to six equivalent Ti(1) atoms to form NTi6 octahedra that share corners with six equivalent Zn(2)Ti6Zn6 cuboctahedra, corners with six equivalent N(1)Ti6 octahedra, edges with six equivalent Zn(1)Ti6Zn6 cuboctahedra, and faces with six equivalent Zn(2)Ti6Zn6 cuboctahedra. The corner-sharing octahedral tilt angles are 35°. is represented by the CIF card [CIF]
data_Ti3Zn3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.072
_cell_length_b   8.072
_cell_length_c   8.072
_cell_angle_alpha   60.001
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   371.883
_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  0.820  0.820  0.180  1.0
  Ti  Ti1  1  0.180  0.180  0.820  1.0
  Ti  Ti2  1  0.820  0.180  0.820  1.0
  Ti  Ti3  1  0.180  0.820  0.180  1.0
  Ti  Ti4  1  0.180  0.820  0.820  1.0
  Ti  Ti5  1  0.820  0.180  0.180  1.0
  Ti  Ti6  1  0.430  0.430  0.070  1.0
  Ti  Ti7  1  0.070  0.070  0.430  1.0
  Ti  Ti8  1  0.430  0.070  0.430  1.0
  Ti  Ti9  1  0.070  0.430  0.070  1.0
  Ti  Ti10  1  0.070  0.430  0.430  1.0
  Ti  Ti11  1  0.430  0.070  0.070  1.0
  Zn  Zn12  1  0.125  0.625  0.625  1.0
  Zn  Zn13  1  0.625  0.125  0.625  1.0
  Zn  Zn14  1  0.625  0.625  0.125  1.0
  Zn  Zn15  1  0.625  0.625  0.625  1.0
  Zn  Zn16  1  0.753  0.416  0.416  1.0
  Zn  Zn17  1  0.416  0.753  0.416  1.0
  Zn  Zn18  1  0.416  0.416  0.753  1.0
  Zn  Zn19  1  0.416  0.416  0.416  1.0
  Zn  Zn20  1  0.497  0.834  0.834  1.0
  Zn  Zn21  1  0.834  0.497  0.834  1.0
  Zn  Zn22  1  0.834  0.834  0.497  1.0
  Zn  Zn23  1  0.834  0.834  0.834  1.0
  N  N24  1  0.625  0.125  0.125  1.0
  N  N25  1  0.125  0.625  0.125  1.0
  N  N26  1  0.125  0.125  0.625  1.0
  N  N27  1  0.125  0.125  0.125  1.0
[/CIF]
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