The material described by NiTi is beta-prime cadmium gold structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 7-coordinate geometry to two equivalent Ni(3) and six equivalent Ni(1) atoms. In the second Ti site, Ti(2) is bonded in a 7-coordinate geometry to two equivalent Ni(1), two equivalent Ni(2), and three equivalent Ni(3) atoms. In the third Ti site, Ti(3) is bonded in a 7-coordinate geometry to two equivalent Ni(3) and six equivalent Ni(2) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 12-coordinate geometry to two equivalent Ti(2), six equivalent Ti(1), one Ni(3), and three equivalent Ni(1) atoms. In the second Ni site, Ni(2) is bonded in a 12-coordinate geometry to two equivalent Ti(2), six equivalent Ti(3), one Ni(3), and three equivalent Ni(2) atoms. In the third Ni site, Ni(3) is bonded in a 7-coordinate geometry to two equivalent Ti(1), two equivalent Ti(3), three equivalent Ti(2), one Ni(1), and one Ni(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.740
_cell_length_b   4.264
_cell_length_c   4.690
_cell_angle_alpha   90.006
_cell_angle_beta   85.040
_cell_angle_gamma   90.095
_symmetry_Int_Tables_number   1
_cell_volume   54.596
_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
  Ni  Ni0  1  0.012  0.745  0.324  1.0
  Ni  Ni1  1  0.988  0.255  0.676  1.0
  Ti  Ti2  1  0.564  0.246  0.207  1.0
  Ti  Ti3  1  0.436  0.754  0.793  1.0
[/CIF]
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The material described by NiTi is beta-prime cadmium gold structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 7-coordinate geometry to two equivalent Ni(3) and six equivalent Ni(1) atoms. In the second Ti site, Ti(2) is bonded in a 7-coordinate geometry to two equivalent Ni(1), two equivalent Ni(2), and three equivalent Ni(3) atoms. In the third Ti site, Ti(3) is bonded in a 7-coordinate geometry to two equivalent Ni(3) and six equivalent Ni(2) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 12-coordinate geometry to two equivalent Ti(2), six equivalent Ti(1), one Ni(3), and three equivalent Ni(1) atoms. In the second Ni site, Ni(2) is bonded in a 12-coordinate geometry to two equivalent Ti(2), six equivalent Ti(3), one Ni(3), and three equivalent Ni(2) atoms. In the third Ni site, Ni(3) is bonded in a 7-coordinate geometry to two equivalent Ti(1), two equivalent Ti(3), three equivalent Ti(2), one Ni(1), and one Ni(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.740
_cell_length_b   4.264
_cell_length_c   4.690
_cell_angle_alpha   90.006
_cell_angle_beta   85.040
_cell_angle_gamma   90.095
_symmetry_Int_Tables_number   1
_cell_volume   54.596
_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
  Ni  Ni0  1  0.012  0.745  0.324  1.0
  Ni  Ni1  1  0.988  0.255  0.676  1.0
  Ti  Ti2  1  0.564  0.246  0.207  1.0
  Ti  Ti3  1  0.436  0.754  0.793  1.0
[/CIF]
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