The structure described by Ti8Se3 crystallizes in the monoclinic C2/m space group. There are sixteen inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 4-coordinate geometry to two equivalent Se(2) and two equivalent Se(3) atoms. In the second Ti site, Ti(2) is bonded in a distorted single-bond geometry to one Se(3) atom. In the third Ti site, Ti(3) is bonded in a distorted L-shaped geometry to one Se(1) and one Se(5) atom. In the fourth Ti site, Ti(4) is bonded in a 3-coordinate geometry to one Se(1) and two equivalent Se(4) atoms. In the fifth Ti site, Ti(5) is bonded in a distorted single-bond geometry to one Se(4) atom. In the sixth Ti site, Ti(6) is bonded in a 3-coordinate geometry to one Se(5) and two equivalent Se(4) atoms. In the seventh Ti site, Ti(7) is bonded to one Se(4), one Se(6), and two equivalent Se(5) atoms to form distorted corner-sharing TiSe4 trigonal pyramids. In the eighth Ti site, Ti(8) is bonded in a 4-coordinate geometry to two equivalent Se(1) and two equivalent Se(3) atoms. In the ninth Ti site, Ti(9) is bonded in a distorted L-shaped geometry to two equivalent Se(3) atoms. In the tenth Ti site, Ti(10) is bonded in a linear geometry to one Se(2) and one Se(3) atom. In the eleventh Ti site, Ti(11) is bonded in a 5-coordinate geometry to one Se(4), two equivalent Se(1), and two equivalent Se(5) atoms. In the twelfth Ti site, Ti(12) is bonded in a distorted L-shaped geometry to one Se(2) and one Se(6) atom. In the thirteenth Ti site, Ti(13) is bonded in a 3-coordinate geometry to one Se(6) and two equivalent Se(5) atoms. In the fourteenth Ti site, Ti(14) is bonded in a 4-coordinate geometry to two equivalent Se(4) and two equivalent Se(6) atoms. In the fifteenth Ti site, Ti(15) is bonded in a 4-coordinate geometry to two equivalent Se(2) and two equivalent Se(6) atoms. In the sixteenth Ti site, Ti(16) is bonded in a 4-coordinate geometry to two equivalent Se(1) and two equivalent Se(2) atoms. There are six inequivalent Se sites. In the first Se site, Se(1) is bonded in a 8-coordinate geometry to one Ti(3), one Ti(4), two equivalent Ti(11), two equivalent Ti(16), and two equivalent Ti(8) atoms. In the second Se site, Se(2) is bonded in a 8-coordinate geometry to one Ti(10), one Ti(12), two equivalent Ti(1), two equivalent Ti(15), and two equivalent Ti(16) atoms. In the third Se site, Se(3) is bonded in a 8-coordinate geometry to one Ti(10), one Ti(2), two equivalent Ti(1), two equivalent Ti(8), and two equivalent Ti(9) atoms. In the fourth Se site, Se(4) is bonded in a 9-coordinate geometry to one Ti(11), one Ti(5), one Ti(7), two equivalent Ti(14), two equivalent Ti(4), and two equivalent Ti(6) atoms. In the fifth Se site, Se(5) is bonded in a 8-coordinate geometry to one Ti(3), one Ti(6), two equivalent Ti(11), two equivalent Ti(13), and two equivalent Ti(7) atoms. In the sixth Se site, Se(6) is bonded to one Ti(12), one Ti(13), one Ti(7), two equivalent Ti(14), and two equivalent Ti(15) atoms to form distorted edge-sharing SeTi7 pentagonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti8Se3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.886
_cell_length_b   12.886
_cell_length_c   19.741
_cell_angle_alpha   58.098
_cell_angle_beta   58.098
_cell_angle_gamma   15.344
_symmetry_Int_Tables_number   1
_cell_volume   733.819
_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  0.926  0.926  0.567  1.0
  Ti  Ti1  1  0.298  0.298  0.464  1.0
  Ti  Ti2  1  0.832  0.832  0.341  1.0
  Ti  Ti3  1  0.210  0.210  0.870  1.0
  Ti  Ti4  1  0.702  0.702  0.536  1.0
  Ti  Ti5  1  0.262  0.262  0.044  1.0
  Ti  Ti6  1  0.935  0.935  0.054  1.0
  Ti  Ti7  1  0.490  0.490  0.917  1.0
  Ti  Ti8  1  0.776  0.776  0.604  1.0
  Ti  Ti9  1  0.095  0.095  0.587  1.0
  Ti  Ti10  1  0.488  0.488  0.425  1.0
  Ti  Ti11  1  0.168  0.168  0.659  1.0
  Ti  Ti12  1  0.074  0.074  0.433  1.0
  Ti  Ti13  1  0.738  0.738  0.956  1.0
  Ti  Ti14  1  0.512  0.512  0.575  1.0
  Ti  Ti15  1  0.651  0.651  0.804  1.0
  Ti  Ti16  1  0.349  0.349  0.196  1.0
  Ti  Ti17  1  0.666  0.666  0.153  1.0
  Ti  Ti18  1  0.562  0.562  0.713  1.0
  Ti  Ti19  1  0.790  0.790  0.130  1.0
  Ti  Ti20  1  0.334  0.334  0.847  1.0
  Ti  Ti21  1  0.510  0.510  0.083  1.0
  Ti  Ti22  1  0.872  0.872  0.933  1.0
  Ti  Ti23  1  0.438  0.438  0.287  1.0
  Ti  Ti24  1  0.046  0.046  0.283  1.0
  Ti  Ti25  1  0.128  0.128  0.067  1.0
  Ti  Ti26  1  0.803  0.803  0.754  1.0
  Ti  Ti27  1  0.197  0.197  0.246  1.0
  Ti  Ti28  1  0.954  0.954  0.717  1.0
  Ti  Ti29  1  0.905  0.905  0.413  1.0
  Ti  Ti30  1  0.065  0.065  0.946  1.0
  Ti  Ti31  1  0.224  0.224  0.396  1.0
  Se  Se32  1  0.758  0.758  0.281  1.0
  Se  Se33  1  0.393  0.393  0.684  1.0
  Se  Se34  1  0.367  0.367  0.531  1.0
  Se  Se35  1  0.630  0.630  0.964  1.0
  Se  Se36  1  0.070  0.070  0.809  1.0
  Se  Se37  1  0.370  0.370  0.036  1.0
  Se  Se38  1  0.445  0.445  0.824  1.0
  Se  Se39  1  0.607  0.607  0.316  1.0
  Se  Se40  1  0.555  0.555  0.176  1.0
  Se  Se41  1  0.930  0.930  0.191  1.0
  Se  Se42  1  0.242  0.242  0.719  1.0
  Se  Se43  1  0.633  0.633  0.469  1.0
[/CIF]
.
The structure described by Ti8Se3 crystallizes in the monoclinic C2/m space group. There are sixteen inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 4-coordinate geometry to two equivalent Se(2) and two equivalent Se(3) atoms. In the second Ti site, Ti(2) is bonded in a distorted single-bond geometry to one Se(3) atom. In the third Ti site, Ti(3) is bonded in a distorted L-shaped geometry to one Se(1) and one Se(5) atom. In the fourth Ti site, Ti(4) is bonded in a 3-coordinate geometry to one Se(1) and two equivalent Se(4) atoms. In the fifth Ti site, Ti(5) is bonded in a distorted single-bond geometry to one Se(4) atom. In the sixth Ti site, Ti(6) is bonded in a 3-coordinate geometry to one Se(5) and two equivalent Se(4) atoms. In the seventh Ti site, Ti(7) is bonded to one Se(4), one Se(6), and two equivalent Se(5) atoms to form distorted corner-sharing TiSe4 trigonal pyramids. In the eighth Ti site, Ti(8) is bonded in a 4-coordinate geometry to two equivalent Se(1) and two equivalent Se(3) atoms. In the ninth Ti site, Ti(9) is bonded in a distorted L-shaped geometry to two equivalent Se(3) atoms. In the tenth Ti site, Ti(10) is bonded in a linear geometry to one Se(2) and one Se(3) atom. In the eleventh Ti site, Ti(11) is bonded in a 5-coordinate geometry to one Se(4), two equivalent Se(1), and two equivalent Se(5) atoms. In the twelfth Ti site, Ti(12) is bonded in a distorted L-shaped geometry to one Se(2) and one Se(6) atom. In the thirteenth Ti site, Ti(13) is bonded in a 3-coordinate geometry to one Se(6) and two equivalent Se(5) atoms. In the fourteenth Ti site, Ti(14) is bonded in a 4-coordinate geometry to two equivalent Se(4) and two equivalent Se(6) atoms. In the fifteenth Ti site, Ti(15) is bonded in a 4-coordinate geometry to two equivalent Se(2) and two equivalent Se(6) atoms. In the sixteenth Ti site, Ti(16) is bonded in a 4-coordinate geometry to two equivalent Se(1) and two equivalent Se(2) atoms. There are six inequivalent Se sites. In the first Se site, Se(1) is bonded in a 8-coordinate geometry to one Ti(3), one Ti(4), two equivalent Ti(11), two equivalent Ti(16), and two equivalent Ti(8) atoms. In the second Se site, Se(2) is bonded in a 8-coordinate geometry to one Ti(10), one Ti(12), two equivalent Ti(1), two equivalent Ti(15), and two equivalent Ti(16) atoms. In the third Se site, Se(3) is bonded in a 8-coordinate geometry to one Ti(10), one Ti(2), two equivalent Ti(1), two equivalent Ti(8), and two equivalent Ti(9) atoms. In the fourth Se site, Se(4) is bonded in a 9-coordinate geometry to one Ti(11), one Ti(5), one Ti(7), two equivalent Ti(14), two equivalent Ti(4), and two equivalent Ti(6) atoms. In the fifth Se site, Se(5) is bonded in a 8-coordinate geometry to one Ti(3), one Ti(6), two equivalent Ti(11), two equivalent Ti(13), and two equivalent Ti(7) atoms. In the sixth Se site, Se(6) is bonded to one Ti(12), one Ti(13), one Ti(7), two equivalent Ti(14), and two equivalent Ti(15) atoms to form distorted edge-sharing SeTi7 pentagonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti8Se3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.886
_cell_length_b   12.886
_cell_length_c   19.741
_cell_angle_alpha   58.098
_cell_angle_beta   58.098
_cell_angle_gamma   15.344
_symmetry_Int_Tables_number   1
_cell_volume   733.819
_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  0.926  0.926  0.567  1.0
  Ti  Ti1  1  0.298  0.298  0.464  1.0
  Ti  Ti2  1  0.832  0.832  0.341  1.0
  Ti  Ti3  1  0.210  0.210  0.870  1.0
  Ti  Ti4  1  0.702  0.702  0.536  1.0
  Ti  Ti5  1  0.262  0.262  0.044  1.0
  Ti  Ti6  1  0.935  0.935  0.054  1.0
  Ti  Ti7  1  0.490  0.490  0.917  1.0
  Ti  Ti8  1  0.776  0.776  0.604  1.0
  Ti  Ti9  1  0.095  0.095  0.587  1.0
  Ti  Ti10  1  0.488  0.488  0.425  1.0
  Ti  Ti11  1  0.168  0.168  0.659  1.0
  Ti  Ti12  1  0.074  0.074  0.433  1.0
  Ti  Ti13  1  0.738  0.738  0.956  1.0
  Ti  Ti14  1  0.512  0.512  0.575  1.0
  Ti  Ti15  1  0.651  0.651  0.804  1.0
  Ti  Ti16  1  0.349  0.349  0.196  1.0
  Ti  Ti17  1  0.666  0.666  0.153  1.0
  Ti  Ti18  1  0.562  0.562  0.713  1.0
  Ti  Ti19  1  0.790  0.790  0.130  1.0
  Ti  Ti20  1  0.334  0.334  0.847  1.0
  Ti  Ti21  1  0.510  0.510  0.083  1.0
  Ti  Ti22  1  0.872  0.872  0.933  1.0
  Ti  Ti23  1  0.438  0.438  0.287  1.0
  Ti  Ti24  1  0.046  0.046  0.283  1.0
  Ti  Ti25  1  0.128  0.128  0.067  1.0
  Ti  Ti26  1  0.803  0.803  0.754  1.0
  Ti  Ti27  1  0.197  0.197  0.246  1.0
  Ti  Ti28  1  0.954  0.954  0.717  1.0
  Ti  Ti29  1  0.905  0.905  0.413  1.0
  Ti  Ti30  1  0.065  0.065  0.946  1.0
  Ti  Ti31  1  0.224  0.224  0.396  1.0
  Se  Se32  1  0.758  0.758  0.281  1.0
  Se  Se33  1  0.393  0.393  0.684  1.0
  Se  Se34  1  0.367  0.367  0.531  1.0
  Se  Se35  1  0.630  0.630  0.964  1.0
  Se  Se36  1  0.070  0.070  0.809  1.0
  Se  Se37  1  0.370  0.370  0.036  1.0
  Se  Se38  1  0.445  0.445  0.824  1.0
  Se  Se39  1  0.607  0.607  0.316  1.0
  Se  Se40  1  0.555  0.555  0.176  1.0
  Se  Se41  1  0.930  0.930  0.191  1.0
  Se  Se42  1  0.242  0.242  0.719  1.0
  Se  Se43  1  0.633  0.633  0.469  1.0
[/CIF]
.