The material described by Rb(Ti3Se4)2 crystallizes in the triclinic P-1 space group. Rb(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 corner, face, and edge-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles range from 42-53°. 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 corner, face, and edge-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles range from 42-53°. 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 corner, face, and edge-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles range from 42-53°. 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 Rb(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 Rb(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 Rb(1), one Ti(3), and three equivalent Ti(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Rb(Ti3Se4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.659
_cell_length_b   9.932
_cell_length_c   9.921
_cell_angle_alpha   119.602
_cell_angle_beta   90.013
_cell_angle_gamma   90.012
_symmetry_Int_Tables_number   1
_cell_volume   313.476
_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
  Rb  Rb0  1  0.500  0.000  0.000  1.0
  Ti  Ti1  1  0.748  0.362  0.871  1.0
  Ti  Ti2  1  0.748  0.129  0.489  1.0
  Ti  Ti3  1  0.749  0.509  0.638  1.0
  Ti  Ti4  1  0.252  0.638  0.129  1.0
  Ti  Ti5  1  0.252  0.871  0.511  1.0
  Ti  Ti6  1  0.251  0.491  0.362  1.0
  Se  Se7  1  0.750  0.666  0.333  1.0
  Se  Se8  1  0.250  0.334  0.667  1.0
  Se  Se9  1  0.754  0.048  0.697  1.0
  Se  Se10  1  0.753  0.304  0.351  1.0
  Se  Se11  1  0.754  0.649  0.952  1.0
  Se  Se12  1  0.246  0.952  0.303  1.0
  Se  Se13  1  0.247  0.696  0.649  1.0
  Se  Se14  1  0.246  0.351  0.048  1.0
[/CIF]
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The material described by Rb(Ti3Se4)2 crystallizes in the triclinic P-1 space group. Rb(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 corner, face, and edge-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles range from 42-53°. 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 corner, face, and edge-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles range from 42-53°. 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 corner, face, and edge-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles range from 42-53°. 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 Rb(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 Rb(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 Rb(1), one Ti(3), and three equivalent Ti(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Rb(Ti3Se4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.659
_cell_length_b   9.932
_cell_length_c   9.921
_cell_angle_alpha   119.602
_cell_angle_beta   90.013
_cell_angle_gamma   90.012
_symmetry_Int_Tables_number   1
_cell_volume   313.476
_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
  Rb  Rb0  1  0.500  0.000  0.000  1.0
  Ti  Ti1  1  0.748  0.362  0.871  1.0
  Ti  Ti2  1  0.748  0.129  0.489  1.0
  Ti  Ti3  1  0.749  0.509  0.638  1.0
  Ti  Ti4  1  0.252  0.638  0.129  1.0
  Ti  Ti5  1  0.252  0.871  0.511  1.0
  Ti  Ti6  1  0.251  0.491  0.362  1.0
  Se  Se7  1  0.750  0.666  0.333  1.0
  Se  Se8  1  0.250  0.334  0.667  1.0
  Se  Se9  1  0.754  0.048  0.697  1.0
  Se  Se10  1  0.753  0.304  0.351  1.0
  Se  Se11  1  0.754  0.649  0.952  1.0
  Se  Se12  1  0.246  0.952  0.303  1.0
  Se  Se13  1  0.247  0.696  0.649  1.0
  Se  Se14  1  0.246  0.351  0.048  1.0
[/CIF]
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