The structure described by Ti2Se crystallizes in the orthorhombic Pnnm space group. There are six inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 4-coordinate geometry to two equivalent Se(1) and two equivalent Se(3) atoms. In the second Ti site, Ti(2) is bonded in a 4-coordinate geometry to one Se(1), one Se(3), and two equivalent Se(2) atoms. In the third Ti site, Ti(3) is bonded in a 3-coordinate geometry to one Se(2) and two equivalent Se(3) atoms. In the fourth Ti site, Ti(4) is bonded in a distorted T-shaped geometry to one Se(1), one Se(2), and one Se(3) atom. In the fifth Ti site, Ti(5) is bonded to one Se(1), two equivalent Se(2), and two equivalent Se(3) atoms to form distorted edge-sharing TiSe5 trigonal bipyramids. In the sixth Ti site, Ti(6) is bonded in a 5-coordinate geometry to one Se(3), two equivalent Se(1), and two equivalent Se(2) atoms. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to one Ti(2), one Ti(4), one Ti(5), two equivalent Ti(1), and two equivalent Ti(6) atoms to form distorted edge-sharing SeTi7 pentagonal bipyramids. In the second Se site, Se(2) is bonded in a 8-coordinate geometry to one Ti(3), one Ti(4), two equivalent Ti(2), two equivalent Ti(5), and two equivalent Ti(6) atoms. In the third Se site, Se(3) is bonded in a 9-coordinate geometry to one Ti(2), one Ti(4), one Ti(6), two equivalent Ti(1), two equivalent Ti(3), and two equivalent Ti(5) atoms. is represented by the CIF file [CIF]
data_Ti2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.440
_cell_length_b   11.740
_cell_length_c   14.503
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   585.756
_cell_formula_units_Z   12
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  0.500  0.355  0.521  1.0
  Ti  Ti1  1  0.000  0.886  0.426  1.0
  Ti  Ti2  1  0.500  0.913  0.576  1.0
  Ti  Ti3  1  0.500  0.971  0.109  1.0
  Ti  Ti4  1  0.500  0.614  0.926  1.0
  Ti  Ti5  1  0.500  0.645  0.479  1.0
  Ti  Ti6  1  0.000  0.471  0.391  1.0
  Ti  Ti7  1  0.500  0.386  0.074  1.0
  Ti  Ti8  1  0.000  0.187  0.795  1.0
  Ti  Ti9  1  0.000  0.093  0.262  1.0
  Ti  Ti10  1  0.000  0.813  0.205  1.0
  Ti  Ti11  1  0.500  0.087  0.424  1.0
  Ti  Ti12  1  0.000  0.855  0.979  1.0
  Ti  Ti13  1  0.000  0.529  0.609  1.0
  Ti  Ti14  1  0.500  0.029  0.891  1.0
  Ti  Ti15  1  0.000  0.413  0.924  1.0
  Ti  Ti16  1  0.500  0.593  0.238  1.0
  Ti  Ti17  1  0.000  0.587  0.076  1.0
  Ti  Ti18  1  0.000  0.114  0.574  1.0
  Ti  Ti19  1  0.000  0.145  0.021  1.0
  Ti  Ti20  1  0.500  0.313  0.295  1.0
  Ti  Ti21  1  0.500  0.407  0.762  1.0
  Ti  Ti22  1  0.000  0.907  0.738  1.0
  Ti  Ti23  1  0.500  0.687  0.705  1.0
  Se  Se24  1  0.000  0.312  0.650  1.0
  Se  Se25  1  0.500  0.188  0.150  1.0
  Se  Se26  1  0.000  0.567  0.794  1.0
  Se  Se27  1  0.500  0.933  0.294  1.0
  Se  Se28  1  0.500  0.746  0.086  1.0
  Se  Se29  1  0.000  0.688  0.350  1.0
  Se  Se30  1  0.000  0.433  0.206  1.0
  Se  Se31  1  0.000  0.246  0.414  1.0
  Se  Se32  1  0.500  0.067  0.706  1.0
  Se  Se33  1  0.500  0.812  0.850  1.0
  Se  Se34  1  0.000  0.754  0.586  1.0
  Se  Se35  1  0.500  0.254  0.914  1.0
[/CIF]
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The structure described by Ti2Se crystallizes in the orthorhombic Pnnm space group. There are six inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 4-coordinate geometry to two equivalent Se(1) and two equivalent Se(3) atoms. In the second Ti site, Ti(2) is bonded in a 4-coordinate geometry to one Se(1), one Se(3), and two equivalent Se(2) atoms. In the third Ti site, Ti(3) is bonded in a 3-coordinate geometry to one Se(2) and two equivalent Se(3) atoms. In the fourth Ti site, Ti(4) is bonded in a distorted T-shaped geometry to one Se(1), one Se(2), and one Se(3) atom. In the fifth Ti site, Ti(5) is bonded to one Se(1), two equivalent Se(2), and two equivalent Se(3) atoms to form distorted edge-sharing TiSe5 trigonal bipyramids. In the sixth Ti site, Ti(6) is bonded in a 5-coordinate geometry to one Se(3), two equivalent Se(1), and two equivalent Se(2) atoms. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to one Ti(2), one Ti(4), one Ti(5), two equivalent Ti(1), and two equivalent Ti(6) atoms to form distorted edge-sharing SeTi7 pentagonal bipyramids. In the second Se site, Se(2) is bonded in a 8-coordinate geometry to one Ti(3), one Ti(4), two equivalent Ti(2), two equivalent Ti(5), and two equivalent Ti(6) atoms. In the third Se site, Se(3) is bonded in a 9-coordinate geometry to one Ti(2), one Ti(4), one Ti(6), two equivalent Ti(1), two equivalent Ti(3), and two equivalent Ti(5) atoms. is represented by the CIF file [CIF]
data_Ti2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.440
_cell_length_b   11.740
_cell_length_c   14.503
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   585.756
_cell_formula_units_Z   12
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  0.500  0.355  0.521  1.0
  Ti  Ti1  1  0.000  0.886  0.426  1.0
  Ti  Ti2  1  0.500  0.913  0.576  1.0
  Ti  Ti3  1  0.500  0.971  0.109  1.0
  Ti  Ti4  1  0.500  0.614  0.926  1.0
  Ti  Ti5  1  0.500  0.645  0.479  1.0
  Ti  Ti6  1  0.000  0.471  0.391  1.0
  Ti  Ti7  1  0.500  0.386  0.074  1.0
  Ti  Ti8  1  0.000  0.187  0.795  1.0
  Ti  Ti9  1  0.000  0.093  0.262  1.0
  Ti  Ti10  1  0.000  0.813  0.205  1.0
  Ti  Ti11  1  0.500  0.087  0.424  1.0
  Ti  Ti12  1  0.000  0.855  0.979  1.0
  Ti  Ti13  1  0.000  0.529  0.609  1.0
  Ti  Ti14  1  0.500  0.029  0.891  1.0
  Ti  Ti15  1  0.000  0.413  0.924  1.0
  Ti  Ti16  1  0.500  0.593  0.238  1.0
  Ti  Ti17  1  0.000  0.587  0.076  1.0
  Ti  Ti18  1  0.000  0.114  0.574  1.0
  Ti  Ti19  1  0.000  0.145  0.021  1.0
  Ti  Ti20  1  0.500  0.313  0.295  1.0
  Ti  Ti21  1  0.500  0.407  0.762  1.0
  Ti  Ti22  1  0.000  0.907  0.738  1.0
  Ti  Ti23  1  0.500  0.687  0.705  1.0
  Se  Se24  1  0.000  0.312  0.650  1.0
  Se  Se25  1  0.500  0.188  0.150  1.0
  Se  Se26  1  0.000  0.567  0.794  1.0
  Se  Se27  1  0.500  0.933  0.294  1.0
  Se  Se28  1  0.500  0.746  0.086  1.0
  Se  Se29  1  0.000  0.688  0.350  1.0
  Se  Se30  1  0.000  0.433  0.206  1.0
  Se  Se31  1  0.000  0.246  0.414  1.0
  Se  Se32  1  0.500  0.067  0.706  1.0
  Se  Se33  1  0.500  0.812  0.850  1.0
  Se  Se34  1  0.000  0.754  0.586  1.0
  Se  Se35  1  0.500  0.254  0.914  1.0
[/CIF]
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