The structure described by LiSmSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. Li(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form LiSe6 octahedra that share corners with six equivalent Li(1)Se6 octahedra, edges with four equivalent Li(1)Se6 octahedra, and edges with eight equivalent Sm(1)Se6 octahedra. The corner-sharing octahedra are not tilted. Sm(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form SmSe6 octahedra that share corners with six equivalent Sm(1)Se6 octahedra, edges with four equivalent Sm(1)Se6 octahedra, and edges with eight equivalent Li(1)Se6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Li(1) and four equivalent Sm(1) atoms to form SeLi2Sm4 octahedra that share corners with six equivalent Se(1)Li2Sm4 octahedra, edges with four equivalent Se(1)Li2Sm4 octahedra, and edges with eight equivalent Se(2)Li4Sm2 octahedra. The corner-sharing octahedra are not tilted. In the second Se site, Se(2) is bonded to four equivalent Li(1) and two equivalent Sm(1) atoms to form SeLi4Sm2 octahedra that share corners with six equivalent Se(2)Li4Sm2 octahedra, edges with four equivalent Se(2)Li4Sm2 octahedra, and edges with eight equivalent Se(1)Li2Sm4 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiSmSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.168
_cell_length_b   4.168
_cell_length_c   5.688
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   98.809
_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
  Sm  Sm1  1  0.500  0.500  0.500  1.0
  Se  Se2  1  0.000  0.000  0.500  1.0
  Se  Se3  1  0.500  0.500  0.000  1.0
[/CIF]
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The structure described by LiSmSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. Li(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form LiSe6 octahedra that share corners with six equivalent Li(1)Se6 octahedra, edges with four equivalent Li(1)Se6 octahedra, and edges with eight equivalent Sm(1)Se6 octahedra. The corner-sharing octahedra are not tilted. Sm(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form SmSe6 octahedra that share corners with six equivalent Sm(1)Se6 octahedra, edges with four equivalent Sm(1)Se6 octahedra, and edges with eight equivalent Li(1)Se6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Li(1) and four equivalent Sm(1) atoms to form SeLi2Sm4 octahedra that share corners with six equivalent Se(1)Li2Sm4 octahedra, edges with four equivalent Se(1)Li2Sm4 octahedra, and edges with eight equivalent Se(2)Li4Sm2 octahedra. The corner-sharing octahedra are not tilted. In the second Se site, Se(2) is bonded to four equivalent Li(1) and two equivalent Sm(1) atoms to form SeLi4Sm2 octahedra that share corners with six equivalent Se(2)Li4Sm2 octahedra, edges with four equivalent Se(2)Li4Sm2 octahedra, and edges with eight equivalent Se(1)Li2Sm4 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiSmSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.168
_cell_length_b   4.168
_cell_length_c   5.688
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   98.809
_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
  Sm  Sm1  1  0.500  0.500  0.500  1.0
  Se  Se2  1  0.000  0.000  0.500  1.0
  Se  Se3  1  0.500  0.500  0.000  1.0
[/CIF]
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