The material structure described by Cs(Ti3Se4)2 crystallizes in the triclinic P-1 space group. Cs(1) is bonded in a 6-coordinate geometry to two equivalent Se(2), two equivalent Se(3), and two equivalent Se(4) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one Se(2), two equivalent Se(1), and three equivalent Se(4) atoms to form a mixture of edge, face, and corner-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. In the second Ti site, Ti(2) is bonded to one Se(3), two equivalent Se(1), and three equivalent Se(2) atoms to form a mixture of edge, face, and corner-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. In the third Ti site, Ti(3) is bonded to one Se(4), two equivalent Se(1), and three equivalent Se(3) atoms to form a mixture of edge, face, and corner-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Ti(1), two equivalent Ti(2), and two equivalent Ti(3) atoms to form distorted face-sharing SeTi6 pentagonal pyramids. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to one Cs(1), one Ti(1), and three equivalent Ti(2) atoms. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to one Cs(1), one Ti(2), and three equivalent Ti(3) atoms. In the fourth Se site, Se(4) is bonded in a 5-coordinate geometry to one Cs(1), one Ti(3), and three equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_Cs(Ti3Se4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.659
_cell_length_b   10.067
_cell_length_c   10.002
_cell_angle_alpha   59.909
_cell_angle_beta   90.019
_cell_angle_gamma   90.020
_symmetry_Int_Tables_number   1
_cell_volume   318.782
_cell_formula_units_Z   1
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
  Cs  Cs0  1  0.500  0.000  0.000  1.0
  Ti  Ti1  1  0.748  0.361  0.509  1.0
  Ti  Ti2  1  0.748  0.130  0.359  1.0
  Ti  Ti3  1  0.748  0.509  0.129  1.0
  Ti  Ti4  1  0.252  0.639  0.491  1.0
  Ti  Ti5  1  0.252  0.870  0.641  1.0
  Ti  Ti6  1  0.252  0.491  0.871  1.0
  Se  Se7  1  0.751  0.666  0.667  1.0
  Se  Se8  1  0.249  0.334  0.333  1.0
  Se  Se9  1  0.755  0.049  0.645  1.0
  Se  Se10  1  0.754  0.306  0.047  1.0
  Se  Se11  1  0.755  0.645  0.307  1.0
  Se  Se12  1  0.245  0.951  0.355  1.0
  Se  Se13  1  0.246  0.694  0.953  1.0
  Se  Se14  1  0.245  0.355  0.693  1.0
[/CIF]
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The material structure described by Cs(Ti3Se4)2 crystallizes in the triclinic P-1 space group. Cs(1) is bonded in a 6-coordinate geometry to two equivalent Se(2), two equivalent Se(3), and two equivalent Se(4) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one Se(2), two equivalent Se(1), and three equivalent Se(4) atoms to form a mixture of edge, face, and corner-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. In the second Ti site, Ti(2) is bonded to one Se(3), two equivalent Se(1), and three equivalent Se(2) atoms to form a mixture of edge, face, and corner-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. In the third Ti site, Ti(3) is bonded to one Se(4), two equivalent Se(1), and three equivalent Se(3) atoms to form a mixture of edge, face, and corner-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Ti(1), two equivalent Ti(2), and two equivalent Ti(3) atoms to form distorted face-sharing SeTi6 pentagonal pyramids. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to one Cs(1), one Ti(1), and three equivalent Ti(2) atoms. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to one Cs(1), one Ti(2), and three equivalent Ti(3) atoms. In the fourth Se site, Se(4) is bonded in a 5-coordinate geometry to one Cs(1), one Ti(3), and three equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_Cs(Ti3Se4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.659
_cell_length_b   10.067
_cell_length_c   10.002
_cell_angle_alpha   59.909
_cell_angle_beta   90.019
_cell_angle_gamma   90.020
_symmetry_Int_Tables_number   1
_cell_volume   318.782
_cell_formula_units_Z   1
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
  Cs  Cs0  1  0.500  0.000  0.000  1.0
  Ti  Ti1  1  0.748  0.361  0.509  1.0
  Ti  Ti2  1  0.748  0.130  0.359  1.0
  Ti  Ti3  1  0.748  0.509  0.129  1.0
  Ti  Ti4  1  0.252  0.639  0.491  1.0
  Ti  Ti5  1  0.252  0.870  0.641  1.0
  Ti  Ti6  1  0.252  0.491  0.871  1.0
  Se  Se7  1  0.751  0.666  0.667  1.0
  Se  Se8  1  0.249  0.334  0.333  1.0
  Se  Se9  1  0.755  0.049  0.645  1.0
  Se  Se10  1  0.754  0.306  0.047  1.0
  Se  Se11  1  0.755  0.645  0.307  1.0
  Se  Se12  1  0.245  0.951  0.355  1.0
  Se  Se13  1  0.246  0.694  0.953  1.0
  Se  Se14  1  0.245  0.355  0.693  1.0
[/CIF]
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