The crystal structure described by TiCr2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are two 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 Cr(1), three equivalent Cr(3), and six equivalent Cr(2) atoms. In the second Ti site, Ti(2) is bonded in a 16-coordinate geometry to one Ti(2), three equivalent Ti(1), three equivalent Cr(2), three equivalent Cr(3), and six equivalent Cr(1) atoms. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent Ti(1), four equivalent Ti(2), two equivalent Cr(3), and four equivalent Cr(1) atoms to form a mixture of corner, edge, and face-sharing CrTi6Cr6 cuboctahedra. In the second Cr site, Cr(2) is bonded to two equivalent Ti(2), four equivalent Ti(1), two equivalent Cr(3), and four equivalent Cr(2) atoms to form a mixture of corner, edge, and face-sharing CrTi6Cr6 cuboctahedra. In the third Cr site, Cr(3) is bonded to three equivalent Ti(1), three equivalent Ti(2), three equivalent Cr(1), and three equivalent Cr(2) atoms to form a mixture of corner, edge, and face-sharing CrTi6Cr6 cuboctahedra. is represented by the CIF card [CIF]
data_TiCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.841
_cell_length_b   4.841
_cell_length_c   15.684
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.001
_symmetry_Int_Tables_number   1
_cell_volume   318.312
_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  0.333  0.667  0.844  1.0
  Ti  Ti1  1  1.000  0.000  0.095  1.0
  Ti  Ti2  1  0.000  1.000  0.905  1.0
  Ti  Ti3  1  0.667  0.333  0.156  1.0
  Ti  Ti4  1  0.000  1.000  0.595  1.0
  Ti  Ti5  1  0.667  0.333  0.344  1.0
  Ti  Ti6  1  1.000  0.000  0.405  1.0
  Ti  Ti7  1  0.333  0.667  0.656  1.0
  Cr  Cr8  1  0.000  0.500  0.500  1.0
  Cr  Cr9  1  0.836  0.164  0.750  1.0
  Cr  Cr10  1  0.667  0.333  0.623  1.0
  Cr  Cr11  1  0.164  0.327  0.250  1.0
  Cr  Cr12  1  0.327  0.164  0.750  1.0
  Cr  Cr13  1  0.836  0.673  0.750  1.0
  Cr  Cr14  1  0.500  0.500  0.000  1.0
  Cr  Cr15  1  0.673  0.836  0.250  1.0
  Cr  Cr16  1  0.500  0.500  0.500  1.0
  Cr  Cr17  1  0.164  0.836  0.250  1.0
  Cr  Cr18  1  0.333  0.667  0.377  1.0
  Cr  Cr19  1  0.000  0.500  0.000  1.0
  Cr  Cr20  1  0.667  0.333  0.877  1.0
  Cr  Cr21  1  0.500  0.000  0.500  1.0
  Cr  Cr22  1  0.333  0.667  0.123  1.0
  Cr  Cr23  1  0.500  0.000  0.000  1.0
[/CIF]
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The crystal structure described by TiCr2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are two 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 Cr(1), three equivalent Cr(3), and six equivalent Cr(2) atoms. In the second Ti site, Ti(2) is bonded in a 16-coordinate geometry to one Ti(2), three equivalent Ti(1), three equivalent Cr(2), three equivalent Cr(3), and six equivalent Cr(1) atoms. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent Ti(1), four equivalent Ti(2), two equivalent Cr(3), and four equivalent Cr(1) atoms to form a mixture of corner, edge, and face-sharing CrTi6Cr6 cuboctahedra. In the second Cr site, Cr(2) is bonded to two equivalent Ti(2), four equivalent Ti(1), two equivalent Cr(3), and four equivalent Cr(2) atoms to form a mixture of corner, edge, and face-sharing CrTi6Cr6 cuboctahedra. In the third Cr site, Cr(3) is bonded to three equivalent Ti(1), three equivalent Ti(2), three equivalent Cr(1), and three equivalent Cr(2) atoms to form a mixture of corner, edge, and face-sharing CrTi6Cr6 cuboctahedra. is represented by the CIF card [CIF]
data_TiCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.841
_cell_length_b   4.841
_cell_length_c   15.684
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.001
_symmetry_Int_Tables_number   1
_cell_volume   318.312
_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  0.333  0.667  0.844  1.0
  Ti  Ti1  1  1.000  0.000  0.095  1.0
  Ti  Ti2  1  0.000  1.000  0.905  1.0
  Ti  Ti3  1  0.667  0.333  0.156  1.0
  Ti  Ti4  1  0.000  1.000  0.595  1.0
  Ti  Ti5  1  0.667  0.333  0.344  1.0
  Ti  Ti6  1  1.000  0.000  0.405  1.0
  Ti  Ti7  1  0.333  0.667  0.656  1.0
  Cr  Cr8  1  0.000  0.500  0.500  1.0
  Cr  Cr9  1  0.836  0.164  0.750  1.0
  Cr  Cr10  1  0.667  0.333  0.623  1.0
  Cr  Cr11  1  0.164  0.327  0.250  1.0
  Cr  Cr12  1  0.327  0.164  0.750  1.0
  Cr  Cr13  1  0.836  0.673  0.750  1.0
  Cr  Cr14  1  0.500  0.500  0.000  1.0
  Cr  Cr15  1  0.673  0.836  0.250  1.0
  Cr  Cr16  1  0.500  0.500  0.500  1.0
  Cr  Cr17  1  0.164  0.836  0.250  1.0
  Cr  Cr18  1  0.333  0.667  0.377  1.0
  Cr  Cr19  1  0.000  0.500  0.000  1.0
  Cr  Cr20  1  0.667  0.333  0.877  1.0
  Cr  Cr21  1  0.500  0.000  0.500  1.0
  Cr  Cr22  1  0.333  0.667  0.123  1.0
  Cr  Cr23  1  0.500  0.000  0.000  1.0
[/CIF]
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