The compound described by NaTi5Se8 crystallizes in the monoclinic C2/m space group. Na(1) is bonded in a 4-coordinate geometry to four equivalent Se(2) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form a mixture of corner and edge-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the second Ti site, Ti(2) is bonded to one Se(1), two equivalent Se(2), and three equivalent Se(4) atoms to form a mixture of face, corner, and edge-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. In the third Ti site, Ti(3) is bonded to one Se(1), two equivalent Se(4), and three equivalent Se(3) atoms to form a mixture of face, corner, and edge-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted rectangular see-saw-like geometry to one Ti(2), one Ti(3), and two equivalent Ti(1) atoms. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to two equivalent Na(1), one Ti(1), and two equivalent Ti(2) atoms. In the third Se site, Se(3) is bonded in a 3-coordinate geometry to three equivalent Ti(3) atoms. In the fourth Se site, Se(4) is bonded to two equivalent Ti(3) and three equivalent Ti(2) atoms to form distorted edge-sharing SeTi5 trigonal bipyramids. is represented by the CIF card [CIF]
data_NaTi5Se8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.656
_cell_length_b   9.656
_cell_length_c   9.041
_cell_angle_alpha   75.341
_cell_angle_beta   75.341
_cell_angle_gamma   21.731
_symmetry_Int_Tables_number   1
_cell_volume   301.587
_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
  Na  Na0  1  0.500  0.500  0.500  1.0
  Ti  Ti1  1  0.000  0.000  0.000  1.0
  Ti  Ti2  1  0.350  0.350  0.984  1.0
  Ti  Ti3  1  0.290  0.290  0.351  1.0
  Ti  Ti4  1  0.710  0.710  0.649  1.0
  Ti  Ti5  1  0.650  0.650  0.016  1.0
  Se  Se6  1  0.425  0.425  0.171  1.0
  Se  Se7  1  0.918  0.918  0.806  1.0
  Se  Se8  1  0.840  0.840  0.496  1.0
  Se  Se9  1  0.761  0.761  0.156  1.0
  Se  Se10  1  0.239  0.239  0.844  1.0
  Se  Se11  1  0.160  0.160  0.504  1.0
  Se  Se12  1  0.082  0.082  0.194  1.0
  Se  Se13  1  0.575  0.575  0.829  1.0
[/CIF]
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The compound described by NaTi5Se8 crystallizes in the monoclinic C2/m space group. Na(1) is bonded in a 4-coordinate geometry to four equivalent Se(2) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form a mixture of corner and edge-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the second Ti site, Ti(2) is bonded to one Se(1), two equivalent Se(2), and three equivalent Se(4) atoms to form a mixture of face, corner, and edge-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. In the third Ti site, Ti(3) is bonded to one Se(1), two equivalent Se(4), and three equivalent Se(3) atoms to form a mixture of face, corner, and edge-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted rectangular see-saw-like geometry to one Ti(2), one Ti(3), and two equivalent Ti(1) atoms. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to two equivalent Na(1), one Ti(1), and two equivalent Ti(2) atoms. In the third Se site, Se(3) is bonded in a 3-coordinate geometry to three equivalent Ti(3) atoms. In the fourth Se site, Se(4) is bonded to two equivalent Ti(3) and three equivalent Ti(2) atoms to form distorted edge-sharing SeTi5 trigonal bipyramids. is represented by the CIF card [CIF]
data_NaTi5Se8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.656
_cell_length_b   9.656
_cell_length_c   9.041
_cell_angle_alpha   75.341
_cell_angle_beta   75.341
_cell_angle_gamma   21.731
_symmetry_Int_Tables_number   1
_cell_volume   301.587
_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
  Na  Na0  1  0.500  0.500  0.500  1.0
  Ti  Ti1  1  0.000  0.000  0.000  1.0
  Ti  Ti2  1  0.350  0.350  0.984  1.0
  Ti  Ti3  1  0.290  0.290  0.351  1.0
  Ti  Ti4  1  0.710  0.710  0.649  1.0
  Ti  Ti5  1  0.650  0.650  0.016  1.0
  Se  Se6  1  0.425  0.425  0.171  1.0
  Se  Se7  1  0.918  0.918  0.806  1.0
  Se  Se8  1  0.840  0.840  0.496  1.0
  Se  Se9  1  0.761  0.761  0.156  1.0
  Se  Se10  1  0.239  0.239  0.844  1.0
  Se  Se11  1  0.160  0.160  0.504  1.0
  Se  Se12  1  0.082  0.082  0.194  1.0
  Se  Se13  1  0.575  0.575  0.829  1.0
[/CIF]
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