The compound described by Ti9Se2 crystallizes in the orthorhombic Pbam space group. There are five inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 4-coordinate geometry to four equivalent Se(1) atoms. In the second Ti site, Ti(2) is bonded in a distorted L-shaped geometry to two equivalent Ti(5) and two equivalent Se(1) atoms. In the third Ti site, Ti(3) is bonded in a distorted L-shaped geometry to one Ti(5) and two equivalent Se(1) atoms. In the fourth Ti site, Ti(4) is bonded in a distorted single-bond geometry to two equivalent Ti(5) and one Se(1) atom. In the fifth Ti site, Ti(5) is bonded in a 10-coordinate geometry to two equivalent Ti(3), four equivalent Ti(2), and four equivalent Ti(4) atoms. Se(1) is bonded in a 9-coordinate geometry to one Ti(4), two equivalent Ti(2), two equivalent Ti(3), and four equivalent Ti(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti9Se2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.480
_cell_length_b   6.801
_cell_length_c   15.405
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   364.551
_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  0.000  0.719  0.709  1.0
  Ti  Ti1  1  0.500  0.404  0.639  1.0
  Ti  Ti2  1  0.000  0.610  0.923  1.0
  Ti  Ti3  1  0.000  0.781  0.209  1.0
  Ti  Ti4  1  0.500  0.278  0.944  1.0
  Ti  Ti5  1  0.500  0.722  0.056  1.0
  Ti  Ti6  1  0.000  0.110  0.577  1.0
  Ti  Ti7  1  0.000  0.890  0.423  1.0
  Ti  Ti8  1  0.500  0.222  0.444  1.0
  Ti  Ti9  1  0.000  0.390  0.077  1.0
  Ti  Ti10  1  0.500  0.596  0.361  1.0
  Ti  Ti11  1  0.000  0.219  0.791  1.0
  Ti  Ti12  1  0.500  0.904  0.861  1.0
  Ti  Ti13  1  0.000  0.000  0.000  1.0
  Ti  Ti14  1  0.000  0.281  0.291  1.0
  Ti  Ti15  1  0.500  0.096  0.139  1.0
  Ti  Ti16  1  0.500  0.778  0.556  1.0
  Ti  Ti17  1  0.000  0.500  0.500  1.0
  Se  Se18  1  0.500  0.518  0.803  1.0
  Se  Se19  1  0.500  0.482  0.197  1.0
  Se  Se20  1  0.500  0.018  0.697  1.0
  Se  Se21  1  0.500  0.982  0.303  1.0
[/CIF]
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The compound described by Ti9Se2 crystallizes in the orthorhombic Pbam space group. There are five inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 4-coordinate geometry to four equivalent Se(1) atoms. In the second Ti site, Ti(2) is bonded in a distorted L-shaped geometry to two equivalent Ti(5) and two equivalent Se(1) atoms. In the third Ti site, Ti(3) is bonded in a distorted L-shaped geometry to one Ti(5) and two equivalent Se(1) atoms. In the fourth Ti site, Ti(4) is bonded in a distorted single-bond geometry to two equivalent Ti(5) and one Se(1) atom. In the fifth Ti site, Ti(5) is bonded in a 10-coordinate geometry to two equivalent Ti(3), four equivalent Ti(2), and four equivalent Ti(4) atoms. Se(1) is bonded in a 9-coordinate geometry to one Ti(4), two equivalent Ti(2), two equivalent Ti(3), and four equivalent Ti(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti9Se2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.480
_cell_length_b   6.801
_cell_length_c   15.405
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   364.551
_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  0.000  0.719  0.709  1.0
  Ti  Ti1  1  0.500  0.404  0.639  1.0
  Ti  Ti2  1  0.000  0.610  0.923  1.0
  Ti  Ti3  1  0.000  0.781  0.209  1.0
  Ti  Ti4  1  0.500  0.278  0.944  1.0
  Ti  Ti5  1  0.500  0.722  0.056  1.0
  Ti  Ti6  1  0.000  0.110  0.577  1.0
  Ti  Ti7  1  0.000  0.890  0.423  1.0
  Ti  Ti8  1  0.500  0.222  0.444  1.0
  Ti  Ti9  1  0.000  0.390  0.077  1.0
  Ti  Ti10  1  0.500  0.596  0.361  1.0
  Ti  Ti11  1  0.000  0.219  0.791  1.0
  Ti  Ti12  1  0.500  0.904  0.861  1.0
  Ti  Ti13  1  0.000  0.000  0.000  1.0
  Ti  Ti14  1  0.000  0.281  0.291  1.0
  Ti  Ti15  1  0.500  0.096  0.139  1.0
  Ti  Ti16  1  0.500  0.778  0.556  1.0
  Ti  Ti17  1  0.000  0.500  0.500  1.0
  Se  Se18  1  0.500  0.518  0.803  1.0
  Se  Se19  1  0.500  0.482  0.197  1.0
  Se  Se20  1  0.500  0.018  0.697  1.0
  Se  Se21  1  0.500  0.982  0.303  1.0
[/CIF]
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