The compound described by TiCr2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. Ti(1) is bonded in a 16-coordinate geometry to four equivalent Ti(1), three equivalent Cr(2), and nine equivalent Cr(1) atoms. There are two inequivalent Cr sites. In the first Cr site, Cr(2) is bonded to six equivalent Ti(1) and six equivalent Cr(1) atoms to form a mixture of corner, edge, and face-sharing CrTi6Cr6 cuboctahedra. In the second Cr site, Cr(1) is bonded to six equivalent Ti(1), two equivalent Cr(2), and four equivalent Cr(1) atoms to form a mixture of corner, edge, and face-sharing CrTi6Cr6 cuboctahedra. is represented by the CIF file [CIF]
data_TiCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.860
_cell_length_b   4.860
_cell_length_c   7.782
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   159.156
_cell_formula_units_Z   4
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  0.440  1.0
  Ti  Ti1  1  0.667  0.333  0.940  1.0
  Ti  Ti2  1  0.667  0.333  0.560  1.0
  Ti  Ti3  1  0.333  0.667  0.060  1.0
  Cr  Cr4  1  0.660  0.830  0.750  1.0
  Cr  Cr5  1  0.340  0.170  0.250  1.0
  Cr  Cr6  1  0.830  0.170  0.250  1.0
  Cr  Cr7  1  0.170  0.340  0.750  1.0
  Cr  Cr8  1  0.170  0.830  0.750  1.0
  Cr  Cr9  1  0.830  0.660  0.250  1.0
  Cr  Cr10  1  0.000  0.000  0.500  1.0
  Cr  Cr11  1  0.000  0.000  0.000  1.0
[/CIF]
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The compound described by TiCr2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. Ti(1) is bonded in a 16-coordinate geometry to four equivalent Ti(1), three equivalent Cr(2), and nine equivalent Cr(1) atoms. There are two inequivalent Cr sites. In the first Cr site, Cr(2) is bonded to six equivalent Ti(1) and six equivalent Cr(1) atoms to form a mixture of corner, edge, and face-sharing CrTi6Cr6 cuboctahedra. In the second Cr site, Cr(1) is bonded to six equivalent Ti(1), two equivalent Cr(2), and four equivalent Cr(1) atoms to form a mixture of corner, edge, and face-sharing CrTi6Cr6 cuboctahedra. is represented by the CIF file [CIF]
data_TiCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.860
_cell_length_b   4.860
_cell_length_c   7.782
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   159.156
_cell_formula_units_Z   4
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  0.440  1.0
  Ti  Ti1  1  0.667  0.333  0.940  1.0
  Ti  Ti2  1  0.667  0.333  0.560  1.0
  Ti  Ti3  1  0.333  0.667  0.060  1.0
  Cr  Cr4  1  0.660  0.830  0.750  1.0
  Cr  Cr5  1  0.340  0.170  0.250  1.0
  Cr  Cr6  1  0.830  0.170  0.250  1.0
  Cr  Cr7  1  0.170  0.340  0.750  1.0
  Cr  Cr8  1  0.170  0.830  0.750  1.0
  Cr  Cr9  1  0.830  0.660  0.250  1.0
  Cr  Cr10  1  0.000  0.000  0.500  1.0
  Cr  Cr11  1  0.000  0.000  0.000  1.0
[/CIF]
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