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 body-centered cubic geometry to one Fe(4), three equivalent Fe(1), one Sb(3), and three equivalent Sb(1) atoms. In the second Ti site, Ti(2) is bonded in a body-centered cubic geometry to one Fe(3), three equivalent Fe(4), one Sb(1), and three equivalent Sb(2) atoms. In the third Ti site, Ti(3) is bonded in a body-centered cubic geometry to one Fe(1), three equivalent Fe(2), one Sb(4), and three equivalent Sb(3) atoms. In the fourth Ti site, Ti(4) is bonded in a body-centered cubic geometry to one Fe(2), three equivalent Fe(3), one Sb(2), and three equivalent Sb(4) atoms. In the fifth Ti site, Ti(5) is bonded in a body-centered cubic geometry to one Fe(2), three equivalent Fe(1), one Sb(1), and three equivalent Sb(3) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 7-coordinate geometry to one Ti(3), three equivalent Ti(1), and three equivalent Ti(5) atoms. In the second Fe site, Fe(2) is bonded in a 11-coordinate geometry to one Ti(4), one Ti(5), three equivalent Ti(3), three equivalent Sb(3), and three equivalent Sb(4) atoms. In the third Fe site, Fe(3) is bonded in a 10-coordinate geometry to one Ti(2), three equivalent Ti(4), three equivalent Sb(2), and three equivalent Sb(4) atoms. In the fourth Fe site, Fe(4) is bonded in a 10-coordinate geometry to one Ti(1), three equivalent Ti(2), three equivalent 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 5-coordinate geometry to one Ti(2), one Ti(5), three equivalent Ti(1), and three equivalent Fe(4) atoms. In the second Sb site, Sb(2) is bonded to one Ti(4), three equivalent Ti(2), three equivalent Fe(3), and three equivalent Fe(4) atoms to form a mixture of distorted face and corner-sharing SbTi4Fe6 tetrahedra. In the third Sb site, Sb(3) is bonded in a 7-coordinate geometry to one Ti(1), three equivalent Ti(3), three equivalent Ti(5), and three equivalent Fe(2) atoms. In the fourth Sb site, Sb(4) is bonded to one Ti(3), three equivalent Ti(4), three equivalent Fe(2), and three equivalent Fe(3) atoms to form a mixture of distorted face and corner-sharing SbTi4Fe6 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti5(FeSb)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.539
_cell_length_b   14.539
_cell_length_c   14.539
_cell_angle_alpha   17.699
_cell_angle_beta   17.699
_cell_angle_gamma   17.699
_symmetry_Int_Tables_number   1
_cell_volume   247.921
_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  0.314  0.314  0.314  1.0
  Ti  Ti1  1  0.560  0.560  0.560  1.0
  Ti  Ti2  1  0.063  0.063  0.063  1.0
  Ti  Ti3  1  0.812  0.812  0.812  1.0
  Ti  Ti4  1  0.686  0.686  0.686  1.0
  Fe  Fe5  1  0.002  0.002  0.002  1.0
  Fe  Fe6  1  0.747  0.747  0.747  1.0
  Fe  Fe7  1  0.499  0.499  0.499  1.0
  Fe  Fe8  1  0.251  0.251  0.251  1.0
  Sb  Sb9  1  0.622  0.622  0.622  1.0
  Sb  Sb10  1  0.875  0.875  0.875  1.0
  Sb  Sb11  1  0.380  0.380  0.380  1.0
  Sb  Sb12  1  0.127  0.127  0.127  1.0
[/CIF]
.
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 body-centered cubic geometry to one Fe(4), three equivalent Fe(1), one Sb(3), and three equivalent Sb(1) atoms. In the second Ti site, Ti(2) is bonded in a body-centered cubic geometry to one Fe(3), three equivalent Fe(4), one Sb(1), and three equivalent Sb(2) atoms. In the third Ti site, Ti(3) is bonded in a body-centered cubic geometry to one Fe(1), three equivalent Fe(2), one Sb(4), and three equivalent Sb(3) atoms. In the fourth Ti site, Ti(4) is bonded in a body-centered cubic geometry to one Fe(2), three equivalent Fe(3), one Sb(2), and three equivalent Sb(4) atoms. In the fifth Ti site, Ti(5) is bonded in a body-centered cubic geometry to one Fe(2), three equivalent Fe(1), one Sb(1), and three equivalent Sb(3) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 7-coordinate geometry to one Ti(3), three equivalent Ti(1), and three equivalent Ti(5) atoms. In the second Fe site, Fe(2) is bonded in a 11-coordinate geometry to one Ti(4), one Ti(5), three equivalent Ti(3), three equivalent Sb(3), and three equivalent Sb(4) atoms. In the third Fe site, Fe(3) is bonded in a 10-coordinate geometry to one Ti(2), three equivalent Ti(4), three equivalent Sb(2), and three equivalent Sb(4) atoms. In the fourth Fe site, Fe(4) is bonded in a 10-coordinate geometry to one Ti(1), three equivalent Ti(2), three equivalent 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 5-coordinate geometry to one Ti(2), one Ti(5), three equivalent Ti(1), and three equivalent Fe(4) atoms. In the second Sb site, Sb(2) is bonded to one Ti(4), three equivalent Ti(2), three equivalent Fe(3), and three equivalent Fe(4) atoms to form a mixture of distorted face and corner-sharing SbTi4Fe6 tetrahedra. In the third Sb site, Sb(3) is bonded in a 7-coordinate geometry to one Ti(1), three equivalent Ti(3), three equivalent Ti(5), and three equivalent Fe(2) atoms. In the fourth Sb site, Sb(4) is bonded to one Ti(3), three equivalent Ti(4), three equivalent Fe(2), and three equivalent Fe(3) atoms to form a mixture of distorted face and corner-sharing SbTi4Fe6 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti5(FeSb)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.539
_cell_length_b   14.539
_cell_length_c   14.539
_cell_angle_alpha   17.699
_cell_angle_beta   17.699
_cell_angle_gamma   17.699
_symmetry_Int_Tables_number   1
_cell_volume   247.921
_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  0.314  0.314  0.314  1.0
  Ti  Ti1  1  0.560  0.560  0.560  1.0
  Ti  Ti2  1  0.063  0.063  0.063  1.0
  Ti  Ti3  1  0.812  0.812  0.812  1.0
  Ti  Ti4  1  0.686  0.686  0.686  1.0
  Fe  Fe5  1  0.002  0.002  0.002  1.0
  Fe  Fe6  1  0.747  0.747  0.747  1.0
  Fe  Fe7  1  0.499  0.499  0.499  1.0
  Fe  Fe8  1  0.251  0.251  0.251  1.0
  Sb  Sb9  1  0.622  0.622  0.622  1.0
  Sb  Sb10  1  0.875  0.875  0.875  1.0
  Sb  Sb11  1  0.380  0.380  0.380  1.0
  Sb  Sb12  1  0.127  0.127  0.127  1.0
[/CIF]
.