The material described by LiInSe2 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 In(1)Se6 octahedra, edges with six equivalent Li(1)Se6 octahedra, and edges with six equivalent In(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 1°. In(1) is bonded to six equivalent Se(1) atoms to form InSe6 octahedra that share corners with six equivalent Li(1)Se6 octahedra, edges with six equivalent Li(1)Se6 octahedra, and edges with six equivalent In(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 1°. Se(1) is bonded to three equivalent Li(1) and three equivalent In(1) atoms to form a mixture of corner and edge-sharing SeLi3In3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_LiInSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.959
_cell_length_b   3.959
_cell_length_c   6.923
_cell_angle_alpha   73.387
_cell_angle_beta   73.387
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   88.700
_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  0.000  0.000  0.000  1.0
  In  In1  1  0.500  0.500  0.500  1.0
  Se  Se2  1  0.752  0.752  0.745  1.0
  Se  Se3  1  0.248  0.248  0.255  1.0
[/CIF]
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The material described by LiInSe2 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 In(1)Se6 octahedra, edges with six equivalent Li(1)Se6 octahedra, and edges with six equivalent In(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 1°. In(1) is bonded to six equivalent Se(1) atoms to form InSe6 octahedra that share corners with six equivalent Li(1)Se6 octahedra, edges with six equivalent Li(1)Se6 octahedra, and edges with six equivalent In(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 1°. Se(1) is bonded to three equivalent Li(1) and three equivalent In(1) atoms to form a mixture of corner and edge-sharing SeLi3In3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_LiInSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.959
_cell_length_b   3.959
_cell_length_c   6.923
_cell_angle_alpha   73.387
_cell_angle_beta   73.387
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   88.700
_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  0.000  0.000  0.000  1.0
  In  In1  1  0.500  0.500  0.500  1.0
  Se  Se2  1  0.752  0.752  0.745  1.0
  Se  Se3  1  0.248  0.248  0.255  1.0
[/CIF]
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