The crystal structure described by NiTi is alpha iridium vanadium-like structured and crystallizes in the tetragonal I4/mmm space group. There are eleven inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 8-coordinate geometry to one Ti(4) and eight equivalent Ni(1) atoms. In the second Ti site, Ti(2) is bonded in a distorted body-centered cubic geometry to eight equivalent Ni(1) atoms. In the third Ti site, Ti(3) is bonded in a distorted body-centered cubic geometry to eight equivalent Ni(1) atoms. In the fourth Ti site, Ti(3) is bonded in a distorted body-centered cubic geometry to eight equivalent Ni(1) atoms. In the fifth Ti site, Ti(4) is bonded in a 10-coordinate geometry to two Ti(1,1) and eight equivalent Ni(1) atoms. In the sixth Ti site, Ti(5) is bonded in a body-centered cubic geometry to eight equivalent Ni(1) atoms. In the seventh Ti site, Ti(1) is bonded in a 8-coordinate geometry to one Ti(4) and eight equivalent Ni(1) atoms. In the eighth Ti site, Ti(2) is bonded in a distorted body-centered cubic geometry to eight equivalent Ni(1) atoms. In the ninth Ti site, Ti(3) is bonded in a distorted body-centered cubic geometry to eight equivalent Ni(1) atoms. In the tenth Ti site, Ti(4) is bonded in a 10-coordinate geometry to two Ti(1,1) and eight equivalent Ni(1) atoms. In the eleventh Ti site, Ti(5) is bonded in a body-centered cubic geometry to eight equivalent Ni(1) atoms. Ni(1) is bonded in a 8-coordinate geometry to one Ti(4); one Ti(5); two equivalent Ti(1); two equivalent Ti(2); and two Ti(3,3) atoms. is represented by the CIF file [CIF]
data_TiNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.182
_cell_length_b   7.182
_cell_length_c   7.182
_cell_angle_alpha   129.617
_cell_angle_beta   129.617
_cell_angle_gamma   74.019
_symmetry_Int_Tables_number   1
_cell_volume   214.384
_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  0.729  0.729  0.000  1.0
  Ti  Ti1  1  0.271  0.271  0.000  1.0
  Ti  Ti2  1  0.750  0.250  0.500  1.0
  Ti  Ti3  1  0.250  0.750  0.500  1.0
  Ti  Ti4  1  0.000  0.500  0.500  1.0
  Ti  Ti5  1  0.500  0.000  0.500  1.0
  Ti  Ti6  1  0.500  0.500  0.000  1.0
  Ti  Ti7  1  0.000  0.000  0.000  1.0
  Ni  Ni8  1  0.094  0.094  0.447  1.0
  Ni  Ni9  1  0.647  0.647  0.553  1.0
  Ni  Ni10  1  0.094  0.647  0.000  1.0
  Ni  Ni11  1  0.647  0.094  0.000  1.0
  Ni  Ni12  1  0.906  0.906  0.553  1.0
  Ni  Ni13  1  0.353  0.353  0.447  1.0
  Ni  Ni14  1  0.906  0.353  0.000  1.0
  Ni  Ni15  1  0.353  0.906  0.000  1.0
[/CIF]
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The crystal structure described by NiTi is alpha iridium vanadium-like structured and crystallizes in the tetragonal I4/mmm space group. There are eleven inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 8-coordinate geometry to one Ti(4) and eight equivalent Ni(1) atoms. In the second Ti site, Ti(2) is bonded in a distorted body-centered cubic geometry to eight equivalent Ni(1) atoms. In the third Ti site, Ti(3) is bonded in a distorted body-centered cubic geometry to eight equivalent Ni(1) atoms. In the fourth Ti site, Ti(3) is bonded in a distorted body-centered cubic geometry to eight equivalent Ni(1) atoms. In the fifth Ti site, Ti(4) is bonded in a 10-coordinate geometry to two Ti(1,1) and eight equivalent Ni(1) atoms. In the sixth Ti site, Ti(5) is bonded in a body-centered cubic geometry to eight equivalent Ni(1) atoms. In the seventh Ti site, Ti(1) is bonded in a 8-coordinate geometry to one Ti(4) and eight equivalent Ni(1) atoms. In the eighth Ti site, Ti(2) is bonded in a distorted body-centered cubic geometry to eight equivalent Ni(1) atoms. In the ninth Ti site, Ti(3) is bonded in a distorted body-centered cubic geometry to eight equivalent Ni(1) atoms. In the tenth Ti site, Ti(4) is bonded in a 10-coordinate geometry to two Ti(1,1) and eight equivalent Ni(1) atoms. In the eleventh Ti site, Ti(5) is bonded in a body-centered cubic geometry to eight equivalent Ni(1) atoms. Ni(1) is bonded in a 8-coordinate geometry to one Ti(4); one Ti(5); two equivalent Ti(1); two equivalent Ti(2); and two Ti(3,3) atoms. is represented by the CIF file [CIF]
data_TiNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.182
_cell_length_b   7.182
_cell_length_c   7.182
_cell_angle_alpha   129.617
_cell_angle_beta   129.617
_cell_angle_gamma   74.019
_symmetry_Int_Tables_number   1
_cell_volume   214.384
_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  0.729  0.729  0.000  1.0
  Ti  Ti1  1  0.271  0.271  0.000  1.0
  Ti  Ti2  1  0.750  0.250  0.500  1.0
  Ti  Ti3  1  0.250  0.750  0.500  1.0
  Ti  Ti4  1  0.000  0.500  0.500  1.0
  Ti  Ti5  1  0.500  0.000  0.500  1.0
  Ti  Ti6  1  0.500  0.500  0.000  1.0
  Ti  Ti7  1  0.000  0.000  0.000  1.0
  Ni  Ni8  1  0.094  0.094  0.447  1.0
  Ni  Ni9  1  0.647  0.647  0.553  1.0
  Ni  Ni10  1  0.094  0.647  0.000  1.0
  Ni  Ni11  1  0.647  0.094  0.000  1.0
  Ni  Ni12  1  0.906  0.906  0.553  1.0
  Ni  Ni13  1  0.353  0.353  0.447  1.0
  Ni  Ni14  1  0.906  0.353  0.000  1.0
  Ni  Ni15  1  0.353  0.906  0.000  1.0
[/CIF]
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