The compound described by LiErSe2 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 Er(1)Se6 octahedra. The corner-sharing octahedra are not tilted. Er(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form ErSe6 octahedra that share corners with six equivalent Er(1)Se6 octahedra, edges with four equivalent Er(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 Er(1) atoms to form SeLi2Er4 octahedra that share corners with six equivalent Se(1)Li2Er4 octahedra, edges with four equivalent Se(1)Li2Er4 octahedra, and edges with eight equivalent Se(2)Li4Er2 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 Er(1) atoms to form SeLi4Er2 octahedra that share corners with six equivalent Se(2)Li4Er2 octahedra, edges with four equivalent Se(2)Li4Er2 octahedra, and edges with eight equivalent Se(1)Li2Er4 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiErSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.052
_cell_length_b   4.052
_cell_length_c   5.526
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   90.706
_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
  Er  Er1  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 compound described by LiErSe2 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 Er(1)Se6 octahedra. The corner-sharing octahedra are not tilted. Er(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form ErSe6 octahedra that share corners with six equivalent Er(1)Se6 octahedra, edges with four equivalent Er(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 Er(1) atoms to form SeLi2Er4 octahedra that share corners with six equivalent Se(1)Li2Er4 octahedra, edges with four equivalent Se(1)Li2Er4 octahedra, and edges with eight equivalent Se(2)Li4Er2 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 Er(1) atoms to form SeLi4Er2 octahedra that share corners with six equivalent Se(2)Li4Er2 octahedra, edges with four equivalent Se(2)Li4Er2 octahedra, and edges with eight equivalent Se(1)Li2Er4 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiErSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.052
_cell_length_b   4.052
_cell_length_c   5.526
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   90.706
_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
  Er  Er1  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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