The structure described by Ti2FeNiSb2 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 10-coordinate geometry to three equivalent Fe(1), one Ni(1), three equivalent Sb(1), and three equivalent Sb(2) atoms. In the second Ti site, Ti(2) is bonded in a 10-coordinate geometry to one Fe(1), three equivalent Ni(1), three equivalent Sb(1), and three equivalent Sb(2) atoms. Fe(1) is bonded in a body-centered cubic geometry to one Ti(2), three equivalent Ti(1), one Sb(1), and three equivalent Sb(2) atoms. Ni(1) is bonded in a body-centered cubic geometry to one Ti(1), three equivalent Ti(2), one Sb(2), and three equivalent Sb(1) atoms. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 10-coordinate geometry to three equivalent Ti(1), three equivalent Ti(2), one Fe(1), and three equivalent Ni(1) atoms. In the second Sb site, Sb(2) is bonded in a 10-coordinate geometry to three equivalent Ti(1), three equivalent Ti(2), three equivalent Fe(1), and one Ni(1) atom. is represented by the CIF card [CIF]
data_Ti2FeNiSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.222
_cell_length_b   7.222
_cell_length_c   7.222
_cell_angle_alpha   33.884
_cell_angle_beta   33.884
_cell_angle_gamma   33.884
_symmetry_Int_Tables_number   1
_cell_volume   104.345
_cell_formula_units_Z   1
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  0.372  0.372  0.372  1.0
  Ti  Ti1  1  0.879  0.879  0.879  1.0
  Fe  Fe2  1  0.997  0.997  0.997  1.0
  Ni  Ni3  1  0.501  0.501  0.501  1.0
  Sb  Sb4  1  0.123  0.123  0.123  1.0
  Sb  Sb5  1  0.627  0.627  0.627  1.0
[/CIF]
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The structure described by Ti2FeNiSb2 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 10-coordinate geometry to three equivalent Fe(1), one Ni(1), three equivalent Sb(1), and three equivalent Sb(2) atoms. In the second Ti site, Ti(2) is bonded in a 10-coordinate geometry to one Fe(1), three equivalent Ni(1), three equivalent Sb(1), and three equivalent Sb(2) atoms. Fe(1) is bonded in a body-centered cubic geometry to one Ti(2), three equivalent Ti(1), one Sb(1), and three equivalent Sb(2) atoms. Ni(1) is bonded in a body-centered cubic geometry to one Ti(1), three equivalent Ti(2), one Sb(2), and three equivalent Sb(1) atoms. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 10-coordinate geometry to three equivalent Ti(1), three equivalent Ti(2), one Fe(1), and three equivalent Ni(1) atoms. In the second Sb site, Sb(2) is bonded in a 10-coordinate geometry to three equivalent Ti(1), three equivalent Ti(2), three equivalent Fe(1), and one Ni(1) atom. is represented by the CIF card [CIF]
data_Ti2FeNiSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.222
_cell_length_b   7.222
_cell_length_c   7.222
_cell_angle_alpha   33.884
_cell_angle_beta   33.884
_cell_angle_gamma   33.884
_symmetry_Int_Tables_number   1
_cell_volume   104.345
_cell_formula_units_Z   1
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  0.372  0.372  0.372  1.0
  Ti  Ti1  1  0.879  0.879  0.879  1.0
  Fe  Fe2  1  0.997  0.997  0.997  1.0
  Ni  Ni3  1  0.501  0.501  0.501  1.0
  Sb  Sb4  1  0.123  0.123  0.123  1.0
  Sb  Sb5  1  0.627  0.627  0.627  1.0
[/CIF]
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