The material described by Na2TeSe3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to one Se(2), one Se(3), and four equivalent Se(1) atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the second Na site, Na(2) is bonded to one Se(1), two equivalent Se(3), and three equivalent Se(2) atoms to form a mixture of distorted edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedral tilt angles range from 7-15°. Te(1) is bonded in a trigonal non-coplanar geometry to one Se(1), one Se(2), and one Se(3) atom. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to one Na(2), four equivalent Na(1), and one Te(1) atom to form SeNa5Te octahedra that share corners with four equivalent Se(1)Na5Te octahedra, corners with two equivalent Se(2)Na4Te square pyramids, edges with four equivalent Se(1)Na5Te octahedra, and edges with three equivalent Se(2)Na4Te square pyramids. The corner-sharing octahedral tilt angles range from 5-7°. In the second Se site, Se(2) is bonded to one Na(1), three equivalent Na(2), and one Te(1) atom to form SeNa4Te square pyramids that share corners with two equivalent Se(1)Na5Te octahedra, corners with two equivalent Se(2)Na4Te square pyramids, edges with three equivalent Se(1)Na5Te octahedra, and edges with two equivalent Se(2)Na4Te square pyramids. The corner-sharing octahedral tilt angles range from 4-88°. In the third Se site, Se(3) is bonded in a rectangular see-saw-like geometry to one Na(1), two equivalent Na(2), and one Te(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2TeSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.272
_cell_length_b   11.272
_cell_length_c   12.033
_cell_angle_alpha   60.020
_cell_angle_beta   60.020
_cell_angle_gamma   30.912
_symmetry_Int_Tables_number   1
_cell_volume   671.663
_cell_formula_units_Z   4
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  0.258  0.239  0.124  1.0
  Na  Na1  1  0.539  0.606  0.808  1.0
  Na  Na2  1  0.239  0.258  0.624  1.0
  Na  Na3  1  0.761  0.742  0.376  1.0
  Na  Na4  1  0.394  0.461  0.692  1.0
  Na  Na5  1  0.742  0.761  0.876  1.0
  Na  Na6  1  0.606  0.539  0.308  1.0
  Na  Na7  1  0.461  0.394  0.192  1.0
  Te  Te8  1  0.056  0.159  0.991  1.0
  Te  Te9  1  0.944  0.841  0.009  1.0
  Te  Te10  1  0.841  0.944  0.509  1.0
  Te  Te11  1  0.159  0.056  0.491  1.0
  Se  Se12  1  0.250  0.233  0.382  1.0
  Se  Se13  1  0.626  0.553  0.042  1.0
  Se  Se14  1  0.750  0.767  0.618  1.0
  Se  Se15  1  0.374  0.447  0.958  1.0
  Se  Se16  1  0.947  0.880  0.196  1.0
  Se  Se17  1  0.233  0.250  0.882  1.0
  Se  Se18  1  0.553  0.626  0.542  1.0
  Se  Se19  1  0.447  0.374  0.458  1.0
  Se  Se20  1  0.880  0.947  0.696  1.0
  Se  Se21  1  0.767  0.750  0.118  1.0
  Se  Se22  1  0.053  0.120  0.804  1.0
  Se  Se23  1  0.120  0.053  0.304  1.0
[/CIF]
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The material described by Na2TeSe3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to one Se(2), one Se(3), and four equivalent Se(1) atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the second Na site, Na(2) is bonded to one Se(1), two equivalent Se(3), and three equivalent Se(2) atoms to form a mixture of distorted edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedral tilt angles range from 7-15°. Te(1) is bonded in a trigonal non-coplanar geometry to one Se(1), one Se(2), and one Se(3) atom. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to one Na(2), four equivalent Na(1), and one Te(1) atom to form SeNa5Te octahedra that share corners with four equivalent Se(1)Na5Te octahedra, corners with two equivalent Se(2)Na4Te square pyramids, edges with four equivalent Se(1)Na5Te octahedra, and edges with three equivalent Se(2)Na4Te square pyramids. The corner-sharing octahedral tilt angles range from 5-7°. In the second Se site, Se(2) is bonded to one Na(1), three equivalent Na(2), and one Te(1) atom to form SeNa4Te square pyramids that share corners with two equivalent Se(1)Na5Te octahedra, corners with two equivalent Se(2)Na4Te square pyramids, edges with three equivalent Se(1)Na5Te octahedra, and edges with two equivalent Se(2)Na4Te square pyramids. The corner-sharing octahedral tilt angles range from 4-88°. In the third Se site, Se(3) is bonded in a rectangular see-saw-like geometry to one Na(1), two equivalent Na(2), and one Te(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2TeSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.272
_cell_length_b   11.272
_cell_length_c   12.033
_cell_angle_alpha   60.020
_cell_angle_beta   60.020
_cell_angle_gamma   30.912
_symmetry_Int_Tables_number   1
_cell_volume   671.663
_cell_formula_units_Z   4
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  0.258  0.239  0.124  1.0
  Na  Na1  1  0.539  0.606  0.808  1.0
  Na  Na2  1  0.239  0.258  0.624  1.0
  Na  Na3  1  0.761  0.742  0.376  1.0
  Na  Na4  1  0.394  0.461  0.692  1.0
  Na  Na5  1  0.742  0.761  0.876  1.0
  Na  Na6  1  0.606  0.539  0.308  1.0
  Na  Na7  1  0.461  0.394  0.192  1.0
  Te  Te8  1  0.056  0.159  0.991  1.0
  Te  Te9  1  0.944  0.841  0.009  1.0
  Te  Te10  1  0.841  0.944  0.509  1.0
  Te  Te11  1  0.159  0.056  0.491  1.0
  Se  Se12  1  0.250  0.233  0.382  1.0
  Se  Se13  1  0.626  0.553  0.042  1.0
  Se  Se14  1  0.750  0.767  0.618  1.0
  Se  Se15  1  0.374  0.447  0.958  1.0
  Se  Se16  1  0.947  0.880  0.196  1.0
  Se  Se17  1  0.233  0.250  0.882  1.0
  Se  Se18  1  0.553  0.626  0.542  1.0
  Se  Se19  1  0.447  0.374  0.458  1.0
  Se  Se20  1  0.880  0.947  0.696  1.0
  Se  Se21  1  0.767  0.750  0.118  1.0
  Se  Se22  1  0.053  0.120  0.804  1.0
  Se  Se23  1  0.120  0.053  0.304  1.0
[/CIF]
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