The compound described by Ti3ZnN crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted L-shaped geometry to three equivalent Zn(1) and two equivalent N(1) atoms. In the second Ti site, Ti(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Zn(1) and two equivalent N(1) atoms. Zn(1) is bonded in a 8-coordinate geometry to two equivalent Ti(2) and six equivalent Ti(1) atoms. N(1) is bonded to two equivalent Ti(2) and four equivalent Ti(1) atoms to form a mixture of corner and edge-sharing NTi6 octahedra. The corner-sharing octahedral tilt angles are 23°. is represented by the CIF card [CIF]
data_Ti3ZnN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.538
_cell_length_b   5.538
_cell_length_c   8.300
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   147.839
_symmetry_Int_Tables_number   1
_cell_volume   135.507
_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  0.626  0.374  0.042  1.0
  Ti  Ti1  1  0.374  0.626  0.542  1.0
  Ti  Ti2  1  0.374  0.626  0.958  1.0
  Ti  Ti3  1  0.626  0.374  0.458  1.0
  Ti  Ti4  1  0.961  0.039  0.250  1.0
  Ti  Ti5  1  0.039  0.961  0.750  1.0
  Zn  Zn6  1  0.254  0.746  0.250  1.0
  Zn  Zn7  1  0.746  0.254  0.750  1.0
  N  N8  1  0.000  0.000  0.000  1.0
  N  N9  1  0.000  0.000  0.500  1.0
[/CIF]
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The compound described by Ti3ZnN crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted L-shaped geometry to three equivalent Zn(1) and two equivalent N(1) atoms. In the second Ti site, Ti(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Zn(1) and two equivalent N(1) atoms. Zn(1) is bonded in a 8-coordinate geometry to two equivalent Ti(2) and six equivalent Ti(1) atoms. N(1) is bonded to two equivalent Ti(2) and four equivalent Ti(1) atoms to form a mixture of corner and edge-sharing NTi6 octahedra. The corner-sharing octahedral tilt angles are 23°. is represented by the CIF card [CIF]
data_Ti3ZnN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.538
_cell_length_b   5.538
_cell_length_c   8.300
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   147.839
_symmetry_Int_Tables_number   1
_cell_volume   135.507
_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  0.626  0.374  0.042  1.0
  Ti  Ti1  1  0.374  0.626  0.542  1.0
  Ti  Ti2  1  0.374  0.626  0.958  1.0
  Ti  Ti3  1  0.626  0.374  0.458  1.0
  Ti  Ti4  1  0.961  0.039  0.250  1.0
  Ti  Ti5  1  0.039  0.961  0.750  1.0
  Zn  Zn6  1  0.254  0.746  0.250  1.0
  Zn  Zn7  1  0.746  0.254  0.750  1.0
  N  N8  1  0.000  0.000  0.000  1.0
  N  N9  1  0.000  0.000  0.500  1.0
[/CIF]
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