The structure described by TiCo2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are five inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 16-coordinate geometry to one Ti(1), three equivalent Ti(2), three equivalent Co(1), three equivalent Co(3), and six equivalent Co(2) atoms. In the second Ti site, Ti(1) is bonded in a 16-coordinate geometry to one Ti(1), three equivalent Ti(2), three equivalent Co(1), three equivalent Co(3), and six equivalent Co(2) atoms. In the third Ti site, Ti(2) is bonded in a 16-coordinate geometry to one Ti(2), three equivalent Ti(1), three equivalent Co(1), three equivalent Co(2), and six equivalent Co(3) atoms. In the fourth Ti site, Ti(2) is bonded in a 16-coordinate geometry to one Ti(2), three equivalent Ti(1), three equivalent Co(1), three equivalent Co(2), and six equivalent Co(3) atoms. In the fifth Ti site, Ti(2) is bonded in a 16-coordinate geometry to one Ti(2), three equivalent Ti(1), three equivalent Co(1), three equivalent Co(2), and six equivalent Co(3) atoms. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to three equivalent Ti(1), three equivalent Ti(2), three equivalent Co(2), and three equivalent Co(3) atoms to form a mixture of corner, face, and edge-sharing CoTi6Co6 cuboctahedra. In the second Co site, Co(2) is bonded to two Ti(2,2); four Ti(1,1); two equivalent Co(1); and four equivalent Co(2) atoms to form a mixture of corner, face, and edge-sharing CoTi6Co6 cuboctahedra. In the third Co site, Co(3) is bonded to two equivalent Ti(1); four Ti(2,2); two equivalent Co(1); and four equivalent Co(3) atoms to form a mixture of corner, face, and edge-sharing CoTi6Co6 cuboctahedra. is represented by the CIF card [CIF]
data_TiCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.734
_cell_length_b   4.734
_cell_length_c   15.392
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   298.694
_cell_formula_units_Z   8
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  0.000  0.000  0.406  1.0
  Ti  Ti1  1  0.000  0.000  0.594  1.0
  Ti  Ti2  1  0.000  0.000  0.906  1.0
  Ti  Ti3  1  0.000  0.000  0.094  1.0
  Ti  Ti4  1  0.333  0.667  0.655  1.0
  Ti  Ti5  1  0.667  0.333  0.345  1.0
  Ti  Ti6  1  0.667  0.333  0.155  1.0
  Ti  Ti7  1  0.333  0.667  0.845  1.0
  Co  Co8  1  0.333  0.667  0.375  1.0
  Co  Co9  1  0.667  0.333  0.625  1.0
  Co  Co10  1  0.667  0.333  0.875  1.0
  Co  Co11  1  0.333  0.667  0.125  1.0
  Co  Co12  1  0.500  0.500  0.500  1.0
  Co  Co13  1  0.500  0.000  0.500  1.0
  Co  Co14  1  1.000  0.500  0.500  1.0
  Co  Co15  1  0.500  0.500  0.000  1.0
  Co  Co16  1  0.500  0.000  0.000  1.0
  Co  Co17  1  1.000  0.500  0.000  1.0
  Co  Co18  1  0.164  0.836  0.250  1.0
  Co  Co19  1  0.164  0.328  0.250  1.0
  Co  Co20  1  0.672  0.836  0.250  1.0
  Co  Co21  1  0.836  0.164  0.750  1.0
  Co  Co22  1  0.836  0.672  0.750  1.0
  Co  Co23  1  0.328  0.164  0.750  1.0
[/CIF]
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The structure described by TiCo2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are five inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 16-coordinate geometry to one Ti(1), three equivalent Ti(2), three equivalent Co(1), three equivalent Co(3), and six equivalent Co(2) atoms. In the second Ti site, Ti(1) is bonded in a 16-coordinate geometry to one Ti(1), three equivalent Ti(2), three equivalent Co(1), three equivalent Co(3), and six equivalent Co(2) atoms. In the third Ti site, Ti(2) is bonded in a 16-coordinate geometry to one Ti(2), three equivalent Ti(1), three equivalent Co(1), three equivalent Co(2), and six equivalent Co(3) atoms. In the fourth Ti site, Ti(2) is bonded in a 16-coordinate geometry to one Ti(2), three equivalent Ti(1), three equivalent Co(1), three equivalent Co(2), and six equivalent Co(3) atoms. In the fifth Ti site, Ti(2) is bonded in a 16-coordinate geometry to one Ti(2), three equivalent Ti(1), three equivalent Co(1), three equivalent Co(2), and six equivalent Co(3) atoms. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to three equivalent Ti(1), three equivalent Ti(2), three equivalent Co(2), and three equivalent Co(3) atoms to form a mixture of corner, face, and edge-sharing CoTi6Co6 cuboctahedra. In the second Co site, Co(2) is bonded to two Ti(2,2); four Ti(1,1); two equivalent Co(1); and four equivalent Co(2) atoms to form a mixture of corner, face, and edge-sharing CoTi6Co6 cuboctahedra. In the third Co site, Co(3) is bonded to two equivalent Ti(1); four Ti(2,2); two equivalent Co(1); and four equivalent Co(3) atoms to form a mixture of corner, face, and edge-sharing CoTi6Co6 cuboctahedra. is represented by the CIF card [CIF]
data_TiCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.734
_cell_length_b   4.734
_cell_length_c   15.392
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   298.694
_cell_formula_units_Z   8
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  0.000  0.000  0.406  1.0
  Ti  Ti1  1  0.000  0.000  0.594  1.0
  Ti  Ti2  1  0.000  0.000  0.906  1.0
  Ti  Ti3  1  0.000  0.000  0.094  1.0
  Ti  Ti4  1  0.333  0.667  0.655  1.0
  Ti  Ti5  1  0.667  0.333  0.345  1.0
  Ti  Ti6  1  0.667  0.333  0.155  1.0
  Ti  Ti7  1  0.333  0.667  0.845  1.0
  Co  Co8  1  0.333  0.667  0.375  1.0
  Co  Co9  1  0.667  0.333  0.625  1.0
  Co  Co10  1  0.667  0.333  0.875  1.0
  Co  Co11  1  0.333  0.667  0.125  1.0
  Co  Co12  1  0.500  0.500  0.500  1.0
  Co  Co13  1  0.500  0.000  0.500  1.0
  Co  Co14  1  1.000  0.500  0.500  1.0
  Co  Co15  1  0.500  0.500  0.000  1.0
  Co  Co16  1  0.500  0.000  0.000  1.0
  Co  Co17  1  1.000  0.500  0.000  1.0
  Co  Co18  1  0.164  0.836  0.250  1.0
  Co  Co19  1  0.164  0.328  0.250  1.0
  Co  Co20  1  0.672  0.836  0.250  1.0
  Co  Co21  1  0.836  0.164  0.750  1.0
  Co  Co22  1  0.836  0.672  0.750  1.0
  Co  Co23  1  0.328  0.164  0.750  1.0
[/CIF]
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