The crystal structure described by Ti5Si4 crystallizes in the tetragonal P4_12_12 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to three equivalent Si(1) and three equivalent Si(2) atoms. In the second Ti site, Ti(2) is bonded in a 7-coordinate geometry to three equivalent Si(1) and four equivalent Si(2) atoms. In the third Ti site, Ti(3) is bonded to two equivalent Si(2) and four equivalent Si(1) atoms to form distorted corner-sharing TiSi6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Ti(3), three equivalent Ti(1), three equivalent Ti(2), and one Si(2) atom. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to one Ti(3), three equivalent Ti(1), four equivalent Ti(2), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti5Si4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.689
_cell_length_b   6.689
_cell_length_c   12.158
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   543.959
_cell_formula_units_Z   4
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  0.996  0.149  0.622  1.0
  Ti  Ti1  1  0.351  0.496  0.872  1.0
  Ti  Ti2  1  0.649  0.504  0.372  1.0
  Ti  Ti3  1  0.496  0.351  0.128  1.0
  Ti  Ti4  1  0.504  0.649  0.628  1.0
  Ti  Ti5  1  0.004  0.851  0.122  1.0
  Ti  Ti6  1  0.149  0.996  0.378  1.0
  Ti  Ti7  1  0.851  0.004  0.878  1.0
  Ti  Ti8  1  0.003  0.345  0.218  1.0
  Ti  Ti9  1  0.155  0.503  0.468  1.0
  Ti  Ti10  1  0.845  0.497  0.968  1.0
  Ti  Ti11  1  0.503  0.155  0.532  1.0
  Ti  Ti12  1  0.497  0.845  0.032  1.0
  Ti  Ti13  1  0.997  0.655  0.718  1.0
  Ti  Ti14  1  0.345  0.003  0.782  1.0
  Ti  Ti15  1  0.655  0.997  0.282  1.0
  Ti  Ti16  1  0.171  0.171  0.000  1.0
  Ti  Ti17  1  0.329  0.671  0.250  1.0
  Ti  Ti18  1  0.671  0.329  0.750  1.0
  Ti  Ti19  1  0.829  0.829  0.500  1.0
  Si  Si20  1  0.045  0.301  0.813  1.0
  Si  Si21  1  0.199  0.545  0.063  1.0
  Si  Si22  1  0.801  0.455  0.563  1.0
  Si  Si23  1  0.545  0.199  0.937  1.0
  Si  Si24  1  0.455  0.801  0.437  1.0
  Si  Si25  1  0.955  0.699  0.313  1.0
  Si  Si26  1  0.301  0.045  0.187  1.0
  Si  Si27  1  0.699  0.955  0.687  1.0
  Si  Si28  1  0.294  0.358  0.673  1.0
  Si  Si29  1  0.142  0.794  0.923  1.0
  Si  Si30  1  0.858  0.206  0.423  1.0
  Si  Si31  1  0.794  0.142  0.077  1.0
  Si  Si32  1  0.206  0.858  0.577  1.0
  Si  Si33  1  0.706  0.642  0.173  1.0
  Si  Si34  1  0.358  0.294  0.327  1.0
  Si  Si35  1  0.642  0.706  0.827  1.0
[/CIF]
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The crystal structure described by Ti5Si4 crystallizes in the tetragonal P4_12_12 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to three equivalent Si(1) and three equivalent Si(2) atoms. In the second Ti site, Ti(2) is bonded in a 7-coordinate geometry to three equivalent Si(1) and four equivalent Si(2) atoms. In the third Ti site, Ti(3) is bonded to two equivalent Si(2) and four equivalent Si(1) atoms to form distorted corner-sharing TiSi6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Ti(3), three equivalent Ti(1), three equivalent Ti(2), and one Si(2) atom. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to one Ti(3), three equivalent Ti(1), four equivalent Ti(2), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti5Si4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.689
_cell_length_b   6.689
_cell_length_c   12.158
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   543.959
_cell_formula_units_Z   4
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  0.996  0.149  0.622  1.0
  Ti  Ti1  1  0.351  0.496  0.872  1.0
  Ti  Ti2  1  0.649  0.504  0.372  1.0
  Ti  Ti3  1  0.496  0.351  0.128  1.0
  Ti  Ti4  1  0.504  0.649  0.628  1.0
  Ti  Ti5  1  0.004  0.851  0.122  1.0
  Ti  Ti6  1  0.149  0.996  0.378  1.0
  Ti  Ti7  1  0.851  0.004  0.878  1.0
  Ti  Ti8  1  0.003  0.345  0.218  1.0
  Ti  Ti9  1  0.155  0.503  0.468  1.0
  Ti  Ti10  1  0.845  0.497  0.968  1.0
  Ti  Ti11  1  0.503  0.155  0.532  1.0
  Ti  Ti12  1  0.497  0.845  0.032  1.0
  Ti  Ti13  1  0.997  0.655  0.718  1.0
  Ti  Ti14  1  0.345  0.003  0.782  1.0
  Ti  Ti15  1  0.655  0.997  0.282  1.0
  Ti  Ti16  1  0.171  0.171  0.000  1.0
  Ti  Ti17  1  0.329  0.671  0.250  1.0
  Ti  Ti18  1  0.671  0.329  0.750  1.0
  Ti  Ti19  1  0.829  0.829  0.500  1.0
  Si  Si20  1  0.045  0.301  0.813  1.0
  Si  Si21  1  0.199  0.545  0.063  1.0
  Si  Si22  1  0.801  0.455  0.563  1.0
  Si  Si23  1  0.545  0.199  0.937  1.0
  Si  Si24  1  0.455  0.801  0.437  1.0
  Si  Si25  1  0.955  0.699  0.313  1.0
  Si  Si26  1  0.301  0.045  0.187  1.0
  Si  Si27  1  0.699  0.955  0.687  1.0
  Si  Si28  1  0.294  0.358  0.673  1.0
  Si  Si29  1  0.142  0.794  0.923  1.0
  Si  Si30  1  0.858  0.206  0.423  1.0
  Si  Si31  1  0.794  0.142  0.077  1.0
  Si  Si32  1  0.206  0.858  0.577  1.0
  Si  Si33  1  0.706  0.642  0.173  1.0
  Si  Si34  1  0.358  0.294  0.327  1.0
  Si  Si35  1  0.642  0.706  0.827  1.0
[/CIF]
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