The material described by Ti5Sb2Si crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to two equivalent Ti(1) and four equivalent Sb(1) atoms. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to two equivalent Si(1) and four equivalent Sb(1) atoms. Si(1) is bonded in a 10-coordinate geometry to eight equivalent Ti(2) and two equivalent Si(1) atoms. Sb(1) is bonded in a 10-coordinate geometry to two equivalent Ti(1) and eight equivalent Ti(2) atoms. is represented by the CIF file [CIF]
data_Ti5SiSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.103
_cell_length_b   7.794
_cell_length_c   7.794
_cell_angle_alpha   83.844
_cell_angle_beta   70.891
_cell_angle_gamma   70.891
_symmetry_Int_Tables_number   1
_cell_volume   276.781
_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  0.250  0.500  0.500  1.0
  Ti  Ti1  1  0.750  0.500  0.500  1.0
  Ti  Ti2  1  0.073  0.136  0.718  1.0
  Ti  Ti3  1  0.927  0.864  0.282  1.0
  Ti  Ti4  1  0.791  0.282  0.136  1.0
  Ti  Ti5  1  0.427  0.282  0.864  1.0
  Ti  Ti6  1  0.209  0.718  0.864  1.0
  Ti  Ti7  1  0.573  0.718  0.136  1.0
  Ti  Ti8  1  0.709  0.864  0.718  1.0
  Ti  Ti9  1  0.291  0.136  0.282  1.0
  Si  Si10  1  0.250  1.000  0.000  1.0
  Si  Si11  1  0.750  0.000  1.000  1.0
  Sb  Sb12  1  0.164  0.500  0.172  1.0
  Sb  Sb13  1  0.836  0.500  0.828  1.0
  Sb  Sb14  1  0.336  0.828  0.500  1.0
  Sb  Sb15  1  0.664  0.172  0.500  1.0
[/CIF]
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The material described by Ti5Sb2Si crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to two equivalent Ti(1) and four equivalent Sb(1) atoms. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to two equivalent Si(1) and four equivalent Sb(1) atoms. Si(1) is bonded in a 10-coordinate geometry to eight equivalent Ti(2) and two equivalent Si(1) atoms. Sb(1) is bonded in a 10-coordinate geometry to two equivalent Ti(1) and eight equivalent Ti(2) atoms. is represented by the CIF file [CIF]
data_Ti5SiSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.103
_cell_length_b   7.794
_cell_length_c   7.794
_cell_angle_alpha   83.844
_cell_angle_beta   70.891
_cell_angle_gamma   70.891
_symmetry_Int_Tables_number   1
_cell_volume   276.781
_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  0.250  0.500  0.500  1.0
  Ti  Ti1  1  0.750  0.500  0.500  1.0
  Ti  Ti2  1  0.073  0.136  0.718  1.0
  Ti  Ti3  1  0.927  0.864  0.282  1.0
  Ti  Ti4  1  0.791  0.282  0.136  1.0
  Ti  Ti5  1  0.427  0.282  0.864  1.0
  Ti  Ti6  1  0.209  0.718  0.864  1.0
  Ti  Ti7  1  0.573  0.718  0.136  1.0
  Ti  Ti8  1  0.709  0.864  0.718  1.0
  Ti  Ti9  1  0.291  0.136  0.282  1.0
  Si  Si10  1  0.250  1.000  0.000  1.0
  Si  Si11  1  0.750  0.000  1.000  1.0
  Sb  Sb12  1  0.164  0.500  0.172  1.0
  Sb  Sb13  1  0.836  0.500  0.828  1.0
  Sb  Sb14  1  0.336  0.828  0.500  1.0
  Sb  Sb15  1  0.664  0.172  0.500  1.0
[/CIF]
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