The material described by Ni4Ti3 is delta Molybdenum Boride-like structured and crystallizes in the trigonal R-3 space group. Ti(1) is bonded in a 9-coordinate geometry to one Ni(2), one Ni(3), and seven equivalent Ni(1) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(3) is bonded in a 8-coordinate geometry to six equivalent Ti(1) and two equivalent Ni(2) atoms. In the second Ni site, Ni(1) is bonded in a 7-coordinate geometry to seven equivalent Ti(1) atoms. In the third Ni site, Ni(2) is bonded in a 8-coordinate geometry to six equivalent Ti(1) and two equivalent Ni(3) atoms. is represented by the CIF file [CIF]
data_Ti3Ni4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.657
_cell_length_b   6.657
_cell_length_c   6.657
_cell_angle_alpha   113.922
_cell_angle_beta   113.922
_cell_angle_gamma   113.922
_symmetry_Int_Tables_number   1
_cell_volume   180.237
_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
  Ti  Ti0  1  0.498  0.894  0.760  1.0
  Ti  Ti1  1  0.240  0.502  0.106  1.0
  Ti  Ti2  1  0.502  0.106  0.240  1.0
  Ti  Ti3  1  0.106  0.240  0.502  1.0
  Ti  Ti4  1  0.894  0.760  0.498  1.0
  Ti  Ti5  1  0.760  0.498  0.894  1.0
  Ni  Ni6  1  0.581  0.741  0.058  1.0
  Ni  Ni7  1  0.419  0.259  0.942  1.0
  Ni  Ni8  1  0.741  0.058  0.581  1.0
  Ni  Ni9  1  0.058  0.581  0.741  1.0
  Ni  Ni10  1  0.259  0.942  0.419  1.0
  Ni  Ni11  1  0.000  0.000  0.000  1.0
  Ni  Ni12  1  0.942  0.419  0.259  1.0
  Ni  Ni13  1  0.500  0.500  0.500  1.0
[/CIF]
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The material described by Ni4Ti3 is delta Molybdenum Boride-like structured and crystallizes in the trigonal R-3 space group. Ti(1) is bonded in a 9-coordinate geometry to one Ni(2), one Ni(3), and seven equivalent Ni(1) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(3) is bonded in a 8-coordinate geometry to six equivalent Ti(1) and two equivalent Ni(2) atoms. In the second Ni site, Ni(1) is bonded in a 7-coordinate geometry to seven equivalent Ti(1) atoms. In the third Ni site, Ni(2) is bonded in a 8-coordinate geometry to six equivalent Ti(1) and two equivalent Ni(3) atoms. is represented by the CIF file [CIF]
data_Ti3Ni4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.657
_cell_length_b   6.657
_cell_length_c   6.657
_cell_angle_alpha   113.922
_cell_angle_beta   113.922
_cell_angle_gamma   113.922
_symmetry_Int_Tables_number   1
_cell_volume   180.237
_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
  Ti  Ti0  1  0.498  0.894  0.760  1.0
  Ti  Ti1  1  0.240  0.502  0.106  1.0
  Ti  Ti2  1  0.502  0.106  0.240  1.0
  Ti  Ti3  1  0.106  0.240  0.502  1.0
  Ti  Ti4  1  0.894  0.760  0.498  1.0
  Ti  Ti5  1  0.760  0.498  0.894  1.0
  Ni  Ni6  1  0.581  0.741  0.058  1.0
  Ni  Ni7  1  0.419  0.259  0.942  1.0
  Ni  Ni8  1  0.741  0.058  0.581  1.0
  Ni  Ni9  1  0.058  0.581  0.741  1.0
  Ni  Ni10  1  0.259  0.942  0.419  1.0
  Ni  Ni11  1  0.000  0.000  0.000  1.0
  Ni  Ni12  1  0.942  0.419  0.259  1.0
  Ni  Ni13  1  0.500  0.500  0.500  1.0
[/CIF]
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