The compound described by Ti(ZnN)2 crystallizes in the monoclinic C2/m space group. Ti(1) is bonded in a distorted T-shaped geometry to one N(1) and two equivalent N(2) atoms. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to two equivalent N(2) and three equivalent N(1) atoms to form a mixture of distorted corner and edge-sharing ZnN5 square pyramids. In the second Zn site, Zn(2) is bonded in a rectangular see-saw-like geometry to two equivalent N(1) and two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Ti(1), two equivalent Zn(2), and three equivalent Zn(1) atoms to form distorted NTiZn5 octahedra that share corners with two equivalent N(2)Ti2Zn4 octahedra, corners with two equivalent N(1)TiZn5 octahedra, edges with three equivalent N(1)TiZn5 octahedra, and edges with five equivalent N(2)Ti2Zn4 octahedra. The corner-sharing octahedral tilt angles range from 6-13°. In the second N site, N(2) is bonded to two equivalent Ti(1), two equivalent Zn(1), and two equivalent Zn(2) atoms to form distorted NTi2Zn4 octahedra that share corners with two equivalent N(2)Ti2Zn4 octahedra, corners with two equivalent N(1)TiZn5 octahedra, edges with two equivalent N(2)Ti2Zn4 octahedra, and edges with five equivalent N(1)TiZn5 octahedra. The corner-sharing octahedral tilt angles range from 7-19°. is represented by the CIF file [CIF]
data_Ti(ZnN)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.607
_cell_length_b   5.607
_cell_length_c   6.128
_cell_angle_alpha   65.371
_cell_angle_beta   65.371
_cell_angle_gamma   45.390
_symmetry_Int_Tables_number   1
_cell_volume   122.359
_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  0.655  0.655  0.885  1.0
  Ti  Ti1  1  0.345  0.345  0.115  1.0
  Zn  Zn2  1  0.325  0.325  0.606  1.0
  Zn  Zn3  1  0.675  0.675  0.394  1.0
  Zn  Zn4  1  0.981  0.981  0.756  1.0
  Zn  Zn5  1  0.019  0.019  0.244  1.0
  N  N6  1  0.836  0.836  0.599  1.0
  N  N7  1  0.164  0.164  0.401  1.0
  N  N8  1  0.487  0.487  0.236  1.0
  N  N9  1  0.513  0.513  0.764  1.0
[/CIF]
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The compound described by Ti(ZnN)2 crystallizes in the monoclinic C2/m space group. Ti(1) is bonded in a distorted T-shaped geometry to one N(1) and two equivalent N(2) atoms. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to two equivalent N(2) and three equivalent N(1) atoms to form a mixture of distorted corner and edge-sharing ZnN5 square pyramids. In the second Zn site, Zn(2) is bonded in a rectangular see-saw-like geometry to two equivalent N(1) and two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Ti(1), two equivalent Zn(2), and three equivalent Zn(1) atoms to form distorted NTiZn5 octahedra that share corners with two equivalent N(2)Ti2Zn4 octahedra, corners with two equivalent N(1)TiZn5 octahedra, edges with three equivalent N(1)TiZn5 octahedra, and edges with five equivalent N(2)Ti2Zn4 octahedra. The corner-sharing octahedral tilt angles range from 6-13°. In the second N site, N(2) is bonded to two equivalent Ti(1), two equivalent Zn(1), and two equivalent Zn(2) atoms to form distorted NTi2Zn4 octahedra that share corners with two equivalent N(2)Ti2Zn4 octahedra, corners with two equivalent N(1)TiZn5 octahedra, edges with two equivalent N(2)Ti2Zn4 octahedra, and edges with five equivalent N(1)TiZn5 octahedra. The corner-sharing octahedral tilt angles range from 7-19°. is represented by the CIF file [CIF]
data_Ti(ZnN)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.607
_cell_length_b   5.607
_cell_length_c   6.128
_cell_angle_alpha   65.371
_cell_angle_beta   65.371
_cell_angle_gamma   45.390
_symmetry_Int_Tables_number   1
_cell_volume   122.359
_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  0.655  0.655  0.885  1.0
  Ti  Ti1  1  0.345  0.345  0.115  1.0
  Zn  Zn2  1  0.325  0.325  0.606  1.0
  Zn  Zn3  1  0.675  0.675  0.394  1.0
  Zn  Zn4  1  0.981  0.981  0.756  1.0
  Zn  Zn5  1  0.019  0.019  0.244  1.0
  N  N6  1  0.836  0.836  0.599  1.0
  N  N7  1  0.164  0.164  0.401  1.0
  N  N8  1  0.487  0.487  0.236  1.0
  N  N9  1  0.513  0.513  0.764  1.0
[/CIF]
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