The structure described by Na(Ti3Se4)2 crystallizes in the triclinic P-1 space group. Na(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 face, corner, and edge-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles range from 42-54°. 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 face, corner, and edge-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles range from 42-54°. 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 face, corner, and edge-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles range from 42-54°. 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 SeTi6 pentagonal pyramids that share corners with two equivalent Se(2)NaTi4 trigonal bipyramids, corners with two equivalent Se(3)NaTi4 trigonal bipyramids, corners with two equivalent Se(4)NaTi4 trigonal bipyramids, edges with three equivalent Se(2)NaTi4 trigonal bipyramids, edges with three equivalent Se(3)NaTi4 trigonal bipyramids, edges with three equivalent Se(4)NaTi4 trigonal bipyramids, and faces with two equivalent Se(1)Ti6 pentagonal pyramids. In the second Se site, Se(2) is bonded to one Na(1), one Ti(1), and three equivalent Ti(2) atoms to form distorted SeNaTi4 trigonal bipyramids that share corners with two equivalent Se(1)Ti6 pentagonal pyramids, corners with three equivalent Se(2)NaTi4 trigonal bipyramids, corners with three equivalent Se(3)NaTi4 trigonal bipyramids, corners with three equivalent Se(4)NaTi4 trigonal bipyramids, edges with three equivalent Se(1)Ti6 pentagonal pyramids,  an edgeedge with one Se(3)NaTi4 trigonal bipyramid,  an edgeedge with one Se(4)NaTi4 trigonal bipyramid, and edges with two equivalent Se(2)NaTi4 trigonal bipyramids. In the third Se site, Se(3) is bonded to one Na(1), one Ti(2), and three equivalent Ti(3) atoms to form distorted SeNaTi4 trigonal bipyramids that share corners with two equivalent Se(1)Ti6 pentagonal pyramids, corners with three equivalent Se(2)NaTi4 trigonal bipyramids, corners with three equivalent Se(3)NaTi4 trigonal bipyramids, corners with three equivalent Se(4)NaTi4 trigonal bipyramids, edges with three equivalent Se(1)Ti6 pentagonal pyramids,  an edgeedge with one Se(2)NaTi4 trigonal bipyramid,  an edgeedge with one Se(4)NaTi4 trigonal bipyramid, and edges with two equivalent Se(3)NaTi4 trigonal bipyramids. In the fourth Se site, Se(4) is bonded to one Na(1), one Ti(3), and three equivalent Ti(1) atoms to form distorted SeNaTi4 trigonal bipyramids that share corners with two equivalent Se(1)Ti6 pentagonal pyramids, corners with three equivalent Se(2)NaTi4 trigonal bipyramids, corners with three equivalent Se(3)NaTi4 trigonal bipyramids, corners with three equivalent Se(4)NaTi4 trigonal bipyramids, edges with three equivalent Se(1)Ti6 pentagonal pyramids,  an edgeedge with one Se(2)NaTi4 trigonal bipyramid,  an edgeedge with one Se(3)NaTi4 trigonal bipyramid, and edges with two equivalent Se(4)NaTi4 trigonal bipyramids. is represented by the CIF card [CIF]
data_Na(Ti3Se4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.826
_cell_length_b   9.772
_cell_length_c   3.675
_cell_angle_alpha   90.001
_cell_angle_beta   90.007
_cell_angle_gamma   120.280
_symmetry_Int_Tables_number   1
_cell_volume   304.745
_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  0.000  0.000  0.500  1.0
  Ti  Ti1  1  0.127  0.491  0.749  1.0
  Ti  Ti2  1  0.511  0.638  0.749  1.0
  Ti  Ti3  1  0.364  0.873  0.749  1.0
  Ti  Ti4  1  0.873  0.509  0.251  1.0
  Ti  Ti5  1  0.489  0.362  0.251  1.0
  Ti  Ti6  1  0.636  0.127  0.251  1.0
  Se  Se7  1  0.667  0.333  0.750  1.0
  Se  Se8  1  0.333  0.667  0.250  1.0
  Se  Se9  1  0.297  0.344  0.751  1.0
  Se  Se10  1  0.657  0.954  0.751  1.0
  Se  Se11  1  0.046  0.703  0.751  1.0
  Se  Se12  1  0.704  0.656  0.249  1.0
  Se  Se13  1  0.343  0.046  0.249  1.0
  Se  Se14  1  0.954  0.297  0.249  1.0
[/CIF]
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The structure described by Na(Ti3Se4)2 crystallizes in the triclinic P-1 space group. Na(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 face, corner, and edge-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles range from 42-54°. 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 face, corner, and edge-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles range from 42-54°. 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 face, corner, and edge-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles range from 42-54°. 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 SeTi6 pentagonal pyramids that share corners with two equivalent Se(2)NaTi4 trigonal bipyramids, corners with two equivalent Se(3)NaTi4 trigonal bipyramids, corners with two equivalent Se(4)NaTi4 trigonal bipyramids, edges with three equivalent Se(2)NaTi4 trigonal bipyramids, edges with three equivalent Se(3)NaTi4 trigonal bipyramids, edges with three equivalent Se(4)NaTi4 trigonal bipyramids, and faces with two equivalent Se(1)Ti6 pentagonal pyramids. In the second Se site, Se(2) is bonded to one Na(1), one Ti(1), and three equivalent Ti(2) atoms to form distorted SeNaTi4 trigonal bipyramids that share corners with two equivalent Se(1)Ti6 pentagonal pyramids, corners with three equivalent Se(2)NaTi4 trigonal bipyramids, corners with three equivalent Se(3)NaTi4 trigonal bipyramids, corners with three equivalent Se(4)NaTi4 trigonal bipyramids, edges with three equivalent Se(1)Ti6 pentagonal pyramids,  an edgeedge with one Se(3)NaTi4 trigonal bipyramid,  an edgeedge with one Se(4)NaTi4 trigonal bipyramid, and edges with two equivalent Se(2)NaTi4 trigonal bipyramids. In the third Se site, Se(3) is bonded to one Na(1), one Ti(2), and three equivalent Ti(3) atoms to form distorted SeNaTi4 trigonal bipyramids that share corners with two equivalent Se(1)Ti6 pentagonal pyramids, corners with three equivalent Se(2)NaTi4 trigonal bipyramids, corners with three equivalent Se(3)NaTi4 trigonal bipyramids, corners with three equivalent Se(4)NaTi4 trigonal bipyramids, edges with three equivalent Se(1)Ti6 pentagonal pyramids,  an edgeedge with one Se(2)NaTi4 trigonal bipyramid,  an edgeedge with one Se(4)NaTi4 trigonal bipyramid, and edges with two equivalent Se(3)NaTi4 trigonal bipyramids. In the fourth Se site, Se(4) is bonded to one Na(1), one Ti(3), and three equivalent Ti(1) atoms to form distorted SeNaTi4 trigonal bipyramids that share corners with two equivalent Se(1)Ti6 pentagonal pyramids, corners with three equivalent Se(2)NaTi4 trigonal bipyramids, corners with three equivalent Se(3)NaTi4 trigonal bipyramids, corners with three equivalent Se(4)NaTi4 trigonal bipyramids, edges with three equivalent Se(1)Ti6 pentagonal pyramids,  an edgeedge with one Se(2)NaTi4 trigonal bipyramid,  an edgeedge with one Se(3)NaTi4 trigonal bipyramid, and edges with two equivalent Se(4)NaTi4 trigonal bipyramids. is represented by the CIF card [CIF]
data_Na(Ti3Se4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.826
_cell_length_b   9.772
_cell_length_c   3.675
_cell_angle_alpha   90.001
_cell_angle_beta   90.007
_cell_angle_gamma   120.280
_symmetry_Int_Tables_number   1
_cell_volume   304.745
_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  0.000  0.000  0.500  1.0
  Ti  Ti1  1  0.127  0.491  0.749  1.0
  Ti  Ti2  1  0.511  0.638  0.749  1.0
  Ti  Ti3  1  0.364  0.873  0.749  1.0
  Ti  Ti4  1  0.873  0.509  0.251  1.0
  Ti  Ti5  1  0.489  0.362  0.251  1.0
  Ti  Ti6  1  0.636  0.127  0.251  1.0
  Se  Se7  1  0.667  0.333  0.750  1.0
  Se  Se8  1  0.333  0.667  0.250  1.0
  Se  Se9  1  0.297  0.344  0.751  1.0
  Se  Se10  1  0.657  0.954  0.751  1.0
  Se  Se11  1  0.046  0.703  0.751  1.0
  Se  Se12  1  0.704  0.656  0.249  1.0
  Se  Se13  1  0.343  0.046  0.249  1.0
  Se  Se14  1  0.954  0.297  0.249  1.0
[/CIF]
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