The structure described by Li2TeSe3 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one Se(1), two equivalent Se(2), and two equivalent Se(3) atoms to form distorted LiSe5 square pyramids that share corners with five equivalent Li(2)Se6 octahedra, corners with four equivalent Li(1)Se5 square pyramids, and edges with two equivalent Li(2)Se6 octahedra. The corner-sharing octahedral tilt angles range from 1-85°. In the second Li site, Li(2) is bonded to one Se(3), two equivalent Se(2), and three equivalent Se(1) atoms to form LiSe6 octahedra that share corners with four equivalent Li(2)Se6 octahedra, corners with five equivalent Li(1)Se5 square pyramids, edges with two equivalent Li(2)Se6 octahedra, and edges with two equivalent Li(1)Se5 square pyramids. The corner-sharing octahedral tilt angles range from 2-6°. Te(1) is bonded in a 5-coordinate geometry to one Se(1), two equivalent Se(2), and two equivalent Se(3) atoms. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to one Li(1), three equivalent Li(2), and one Te(1) atom to form distorted SeLi4Te square pyramids that share corners with two equivalent Se(1)Li4Te square pyramids, corners with three equivalent Se(3)Li3Te2 square pyramids, edges with two equivalent Se(3)Li3Te2 square pyramids, and edges with two equivalent Se(1)Li4Te square pyramids. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent Li(2), and two equivalent Te(1) atoms. In the third Se site, Se(3) is bonded to one Li(2), two equivalent Li(1), and two equivalent Te(1) atoms to form distorted SeLi3Te2 square pyramids that share corners with three equivalent Se(1)Li4Te square pyramids, corners with four equivalent Se(3)Li3Te2 square pyramids, and edges with two equivalent Se(1)Li4Te square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2TeSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.098
_cell_length_b   5.634
_cell_length_c   8.298
_cell_angle_alpha   87.547
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   565.064
_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
  Li  Li0  1  0.774  0.265  0.146  1.0
  Li  Li1  1  0.726  0.265  0.646  1.0
  Li  Li2  1  0.413  0.237  0.134  1.0
  Li  Li3  1  0.087  0.237  0.634  1.0
  Li  Li4  1  0.587  0.763  0.866  1.0
  Li  Li5  1  0.913  0.763  0.366  1.0
  Li  Li6  1  0.226  0.735  0.854  1.0
  Li  Li7  1  0.274  0.735  0.354  1.0
  Te  Te8  1  0.087  0.284  0.187  1.0
  Te  Te9  1  0.587  0.716  0.313  1.0
  Te  Te10  1  0.913  0.716  0.813  1.0
  Te  Te11  1  0.413  0.284  0.687  1.0
  Se  Se12  1  0.923  0.255  0.377  1.0
  Se  Se13  1  0.251  0.228  0.885  1.0
  Se  Se14  1  0.749  0.772  0.115  1.0
  Se  Se15  1  0.577  0.255  0.877  1.0
  Se  Se16  1  0.903  0.262  0.871  1.0
  Se  Se17  1  0.097  0.738  0.129  1.0
  Se  Se18  1  0.403  0.738  0.629  1.0
  Se  Se19  1  0.077  0.745  0.623  1.0
  Se  Se20  1  0.751  0.772  0.615  1.0
  Se  Se21  1  0.249  0.228  0.385  1.0
  Se  Se22  1  0.597  0.262  0.371  1.0
  Se  Se23  1  0.423  0.745  0.123  1.0
[/CIF]
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The structure described by Li2TeSe3 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one Se(1), two equivalent Se(2), and two equivalent Se(3) atoms to form distorted LiSe5 square pyramids that share corners with five equivalent Li(2)Se6 octahedra, corners with four equivalent Li(1)Se5 square pyramids, and edges with two equivalent Li(2)Se6 octahedra. The corner-sharing octahedral tilt angles range from 1-85°. In the second Li site, Li(2) is bonded to one Se(3), two equivalent Se(2), and three equivalent Se(1) atoms to form LiSe6 octahedra that share corners with four equivalent Li(2)Se6 octahedra, corners with five equivalent Li(1)Se5 square pyramids, edges with two equivalent Li(2)Se6 octahedra, and edges with two equivalent Li(1)Se5 square pyramids. The corner-sharing octahedral tilt angles range from 2-6°. Te(1) is bonded in a 5-coordinate geometry to one Se(1), two equivalent Se(2), and two equivalent Se(3) atoms. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to one Li(1), three equivalent Li(2), and one Te(1) atom to form distorted SeLi4Te square pyramids that share corners with two equivalent Se(1)Li4Te square pyramids, corners with three equivalent Se(3)Li3Te2 square pyramids, edges with two equivalent Se(3)Li3Te2 square pyramids, and edges with two equivalent Se(1)Li4Te square pyramids. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent Li(2), and two equivalent Te(1) atoms. In the third Se site, Se(3) is bonded to one Li(2), two equivalent Li(1), and two equivalent Te(1) atoms to form distorted SeLi3Te2 square pyramids that share corners with three equivalent Se(1)Li4Te square pyramids, corners with four equivalent Se(3)Li3Te2 square pyramids, and edges with two equivalent Se(1)Li4Te square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2TeSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.098
_cell_length_b   5.634
_cell_length_c   8.298
_cell_angle_alpha   87.547
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   565.064
_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
  Li  Li0  1  0.774  0.265  0.146  1.0
  Li  Li1  1  0.726  0.265  0.646  1.0
  Li  Li2  1  0.413  0.237  0.134  1.0
  Li  Li3  1  0.087  0.237  0.634  1.0
  Li  Li4  1  0.587  0.763  0.866  1.0
  Li  Li5  1  0.913  0.763  0.366  1.0
  Li  Li6  1  0.226  0.735  0.854  1.0
  Li  Li7  1  0.274  0.735  0.354  1.0
  Te  Te8  1  0.087  0.284  0.187  1.0
  Te  Te9  1  0.587  0.716  0.313  1.0
  Te  Te10  1  0.913  0.716  0.813  1.0
  Te  Te11  1  0.413  0.284  0.687  1.0
  Se  Se12  1  0.923  0.255  0.377  1.0
  Se  Se13  1  0.251  0.228  0.885  1.0
  Se  Se14  1  0.749  0.772  0.115  1.0
  Se  Se15  1  0.577  0.255  0.877  1.0
  Se  Se16  1  0.903  0.262  0.871  1.0
  Se  Se17  1  0.097  0.738  0.129  1.0
  Se  Se18  1  0.403  0.738  0.629  1.0
  Se  Se19  1  0.077  0.745  0.623  1.0
  Se  Se20  1  0.751  0.772  0.615  1.0
  Se  Se21  1  0.249  0.228  0.385  1.0
  Se  Se22  1  0.597  0.262  0.371  1.0
  Se  Se23  1  0.423  0.745  0.123  1.0
[/CIF]
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