The structure described by LiYSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to six equivalent Se(1) atoms to form LiSe6 octahedra that share corners with six equivalent Y(1)Se6 octahedra, edges with six equivalent Li(1)Se6 octahedra, and edges with six equivalent Y(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 1°. Y(1) is bonded to six equivalent Se(1) atoms to form YSe6 octahedra that share corners with six equivalent Li(1)Se6 octahedra, edges with six equivalent Li(1)Se6 octahedra, and edges with six equivalent Y(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 1°. Se(1) is bonded to three equivalent Li(1) and three equivalent Y(1) atoms to form a mixture of edge and corner-sharing SeLi3Y3 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiYSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.866
_cell_length_b   6.866
_cell_length_c   6.866
_cell_angle_alpha   34.387
_cell_angle_beta   34.387
_cell_angle_gamma   34.387
_symmetry_Int_Tables_number   1
_cell_volume   92.100
_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
  Li  Li0  1  0.500  0.500  0.500  1.0
  Y  Y1  1  0.000  0.000  0.000  1.0
  Se  Se2  1  0.249  0.249  0.249  1.0
  Se  Se3  1  0.751  0.751  0.751  1.0
[/CIF]
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The structure described by LiYSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to six equivalent Se(1) atoms to form LiSe6 octahedra that share corners with six equivalent Y(1)Se6 octahedra, edges with six equivalent Li(1)Se6 octahedra, and edges with six equivalent Y(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 1°. Y(1) is bonded to six equivalent Se(1) atoms to form YSe6 octahedra that share corners with six equivalent Li(1)Se6 octahedra, edges with six equivalent Li(1)Se6 octahedra, and edges with six equivalent Y(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 1°. Se(1) is bonded to three equivalent Li(1) and three equivalent Y(1) atoms to form a mixture of edge and corner-sharing SeLi3Y3 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiYSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.866
_cell_length_b   6.866
_cell_length_c   6.866
_cell_angle_alpha   34.387
_cell_angle_beta   34.387
_cell_angle_gamma   34.387
_symmetry_Int_Tables_number   1
_cell_volume   92.100
_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
  Li  Li0  1  0.500  0.500  0.500  1.0
  Y  Y1  1  0.000  0.000  0.000  1.0
  Se  Se2  1  0.249  0.249  0.249  1.0
  Se  Se3  1  0.751  0.751  0.751  1.0
[/CIF]
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