The material described by Ti5(FeSb)4 crystallizes in the trigonal R3m space group. There are five inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 10-coordinate geometry to one Fe(1), three equivalent Fe(2), three equivalent Sb(3), and three equivalent Sb(4) atoms. In the second Ti site, Ti(2) is bonded in a 11-coordinate geometry to one Ti(5), one Fe(2), three equivalent Fe(3), three equivalent Sb(1), and three equivalent Sb(4) atoms. In the third Ti site, Ti(3) is bonded in a 10-coordinate geometry to three equivalent Ti(5), one Fe(3), three equivalent Fe(4), and three equivalent Sb(2) atoms. In the fourth Ti site, Ti(4) is bonded in a 10-coordinate geometry to one Fe(4), three equivalent Fe(1), three equivalent Sb(2), and three equivalent Sb(3) atoms. In the fifth Ti site, Ti(5) is bonded in a 14-coordinate geometry to one Ti(2), three equivalent Ti(3), three equivalent Fe(3), three equivalent Fe(4), one Sb(2), and three equivalent Sb(1) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a body-centered cubic geometry to one Ti(1), three equivalent Ti(4), one Sb(2), and three equivalent Sb(3) atoms. In the second Fe site, Fe(2) is bonded in a body-centered cubic geometry to one Ti(2), three equivalent Ti(1), one Sb(3), and three equivalent Sb(4) atoms. In the third Fe site, Fe(3) is bonded in a 11-coordinate geometry to one Ti(3), three equivalent Ti(2), three equivalent Ti(5), one Sb(4), and three equivalent Sb(1) atoms. In the fourth Fe site, Fe(4) is bonded in a 11-coordinate geometry to one Ti(4), three equivalent Ti(3), three equivalent Ti(5), one Sb(1), and three equivalent Sb(2) atoms. There are four inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 10-coordinate geometry to three equivalent Ti(2), three equivalent Ti(5), one Fe(4), and three equivalent Fe(3) atoms. In the second Sb site, Sb(2) is bonded in a 11-coordinate geometry to one Ti(5), three equivalent Ti(3), three equivalent Ti(4), one Fe(1), and three equivalent Fe(4) atoms. In the third Sb site, Sb(3) is bonded in a 10-coordinate geometry to three equivalent Ti(1), three equivalent Ti(4), one Fe(2), and three equivalent Fe(1) atoms. In the fourth Sb site, Sb(4) is bonded in a 10-coordinate geometry to three equivalent Ti(1), three equivalent Ti(2), one Fe(3), and three equivalent Fe(2) atoms. is represented by the CIF card [CIF]
data_Ti5(FeSb)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.271
_cell_length_b   4.271
_cell_length_c   13.899
_cell_angle_alpha   90.000
_cell_angle_beta   81.162
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   216.072
_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  0.875  0.437  0.688  1.0
  Ti  Ti1  1  0.385  0.693  0.922  1.0
  Ti  Ti2  1  0.865  0.933  0.202  1.0
  Ti  Ti3  1  0.369  0.185  0.446  1.0
  Ti  Ti4  1  0.249  0.625  0.126  1.0
  Fe  Fe5  1  0.996  0.498  0.505  1.0
  Fe  Fe6  1  0.498  0.749  0.753  1.0
  Fe  Fe7  1  0.998  0.999  0.003  1.0
  Fe  Fe8  1  0.506  0.253  0.241  1.0
  Sb  Sb9  1  0.639  0.319  0.042  1.0
  Sb  Sb10  1  0.117  0.558  0.325  1.0
  Sb  Sb11  1  0.624  0.812  0.564  1.0
  Sb  Sb12  1  0.129  0.065  0.806  1.0
[/CIF]
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The material described by Ti5(FeSb)4 crystallizes in the trigonal R3m space group. There are five inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 10-coordinate geometry to one Fe(1), three equivalent Fe(2), three equivalent Sb(3), and three equivalent Sb(4) atoms. In the second Ti site, Ti(2) is bonded in a 11-coordinate geometry to one Ti(5), one Fe(2), three equivalent Fe(3), three equivalent Sb(1), and three equivalent Sb(4) atoms. In the third Ti site, Ti(3) is bonded in a 10-coordinate geometry to three equivalent Ti(5), one Fe(3), three equivalent Fe(4), and three equivalent Sb(2) atoms. In the fourth Ti site, Ti(4) is bonded in a 10-coordinate geometry to one Fe(4), three equivalent Fe(1), three equivalent Sb(2), and three equivalent Sb(3) atoms. In the fifth Ti site, Ti(5) is bonded in a 14-coordinate geometry to one Ti(2), three equivalent Ti(3), three equivalent Fe(3), three equivalent Fe(4), one Sb(2), and three equivalent Sb(1) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a body-centered cubic geometry to one Ti(1), three equivalent Ti(4), one Sb(2), and three equivalent Sb(3) atoms. In the second Fe site, Fe(2) is bonded in a body-centered cubic geometry to one Ti(2), three equivalent Ti(1), one Sb(3), and three equivalent Sb(4) atoms. In the third Fe site, Fe(3) is bonded in a 11-coordinate geometry to one Ti(3), three equivalent Ti(2), three equivalent Ti(5), one Sb(4), and three equivalent Sb(1) atoms. In the fourth Fe site, Fe(4) is bonded in a 11-coordinate geometry to one Ti(4), three equivalent Ti(3), three equivalent Ti(5), one Sb(1), and three equivalent Sb(2) atoms. There are four inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 10-coordinate geometry to three equivalent Ti(2), three equivalent Ti(5), one Fe(4), and three equivalent Fe(3) atoms. In the second Sb site, Sb(2) is bonded in a 11-coordinate geometry to one Ti(5), three equivalent Ti(3), three equivalent Ti(4), one Fe(1), and three equivalent Fe(4) atoms. In the third Sb site, Sb(3) is bonded in a 10-coordinate geometry to three equivalent Ti(1), three equivalent Ti(4), one Fe(2), and three equivalent Fe(1) atoms. In the fourth Sb site, Sb(4) is bonded in a 10-coordinate geometry to three equivalent Ti(1), three equivalent Ti(2), one Fe(3), and three equivalent Fe(2) atoms. is represented by the CIF card [CIF]
data_Ti5(FeSb)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.271
_cell_length_b   4.271
_cell_length_c   13.899
_cell_angle_alpha   90.000
_cell_angle_beta   81.162
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   216.072
_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  0.875  0.437  0.688  1.0
  Ti  Ti1  1  0.385  0.693  0.922  1.0
  Ti  Ti2  1  0.865  0.933  0.202  1.0
  Ti  Ti3  1  0.369  0.185  0.446  1.0
  Ti  Ti4  1  0.249  0.625  0.126  1.0
  Fe  Fe5  1  0.996  0.498  0.505  1.0
  Fe  Fe6  1  0.498  0.749  0.753  1.0
  Fe  Fe7  1  0.998  0.999  0.003  1.0
  Fe  Fe8  1  0.506  0.253  0.241  1.0
  Sb  Sb9  1  0.639  0.319  0.042  1.0
  Sb  Sb10  1  0.117  0.558  0.325  1.0
  Sb  Sb11  1  0.624  0.812  0.564  1.0
  Sb  Sb12  1  0.129  0.065  0.806  1.0
[/CIF]
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