The structure described by TiCoN2 is Caswellsilverite-like structured and crystallizes in the hexagonal P6_3/mmc space group. Ti(1) is bonded to six equivalent N(1) atoms to form distorted TiN6 pentagonal pyramids that share corners with six equivalent Co(1)N6 octahedra, edges with six equivalent Co(1)N6 octahedra, and edges with six equivalent Ti(1)N6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 4°. Co(1) is bonded to six equivalent N(1) atoms to form CoN6 octahedra that share corners with six equivalent Ti(1)N6 pentagonal pyramids, edges with six equivalent Co(1)N6 octahedra, and edges with six equivalent Ti(1)N6 pentagonal pyramids. N(1) is bonded to three equivalent Ti(1) and three equivalent Co(1) atoms to form a mixture of corner, edge, and face-sharing NTi3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-47°. is represented by the CIF card [CIF]
data_TiCoN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.947
_cell_length_b   2.947
_cell_length_c   9.420
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   70.846
_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  0.667  0.334  0.250  1.0
  Ti  Ti1  1  0.333  0.666  0.750  1.0
  Co  Co2  1  0.000  0.000  0.000  1.0
  Co  Co3  1  0.000  0.000  0.500  1.0
  N  N4  1  0.667  0.333  0.883  1.0
  N  N5  1  0.333  0.667  0.117  1.0
  N  N6  1  0.333  0.667  0.383  1.0
  N  N7  1  0.667  0.333  0.617  1.0
[/CIF]
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The structure described by TiCoN2 is Caswellsilverite-like structured and crystallizes in the hexagonal P6_3/mmc space group. Ti(1) is bonded to six equivalent N(1) atoms to form distorted TiN6 pentagonal pyramids that share corners with six equivalent Co(1)N6 octahedra, edges with six equivalent Co(1)N6 octahedra, and edges with six equivalent Ti(1)N6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 4°. Co(1) is bonded to six equivalent N(1) atoms to form CoN6 octahedra that share corners with six equivalent Ti(1)N6 pentagonal pyramids, edges with six equivalent Co(1)N6 octahedra, and edges with six equivalent Ti(1)N6 pentagonal pyramids. N(1) is bonded to three equivalent Ti(1) and three equivalent Co(1) atoms to form a mixture of corner, edge, and face-sharing NTi3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-47°. is represented by the CIF card [CIF]
data_TiCoN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.947
_cell_length_b   2.947
_cell_length_c   9.420
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   70.846
_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  0.667  0.334  0.250  1.0
  Ti  Ti1  1  0.333  0.666  0.750  1.0
  Co  Co2  1  0.000  0.000  0.000  1.0
  Co  Co3  1  0.000  0.000  0.500  1.0
  N  N4  1  0.667  0.333  0.883  1.0
  N  N5  1  0.333  0.667  0.117  1.0
  N  N6  1  0.333  0.667  0.383  1.0
  N  N7  1  0.667  0.333  0.617  1.0
[/CIF]
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