The material structure described by LiAsSe2 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 As(1)Se6 octahedra. The corner-sharing octahedra are not tilted. As(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form AsSe6 octahedra that share corners with six equivalent As(1)Se6 octahedra, edges with four equivalent As(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 As(1) atoms to form SeLi2As4 octahedra that share corners with six equivalent Se(1)Li2As4 octahedra, edges with four equivalent Se(1)Li2As4 octahedra, and edges with eight equivalent Se(2)Li4As2 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 As(1) atoms to form SeLi4As2 octahedra that share corners with six equivalent Se(2)Li4As2 octahedra, edges with four equivalent Se(2)Li4As2 octahedra, and edges with eight equivalent Se(1)Li2As4 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_LiAsSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.895
_cell_length_b   3.895
_cell_length_c   5.305
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   80.460
_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  0.500  1.0
  As  As1  1  0.500  0.500  0.000  1.0
  Se  Se2  1  0.000  0.000  0.000  1.0
  Se  Se3  1  0.500  0.500  0.500  1.0
[/CIF]
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The material structure described by LiAsSe2 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 As(1)Se6 octahedra. The corner-sharing octahedra are not tilted. As(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form AsSe6 octahedra that share corners with six equivalent As(1)Se6 octahedra, edges with four equivalent As(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 As(1) atoms to form SeLi2As4 octahedra that share corners with six equivalent Se(1)Li2As4 octahedra, edges with four equivalent Se(1)Li2As4 octahedra, and edges with eight equivalent Se(2)Li4As2 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 As(1) atoms to form SeLi4As2 octahedra that share corners with six equivalent Se(2)Li4As2 octahedra, edges with four equivalent Se(2)Li4As2 octahedra, and edges with eight equivalent Se(1)Li2As4 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_LiAsSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.895
_cell_length_b   3.895
_cell_length_c   5.305
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   80.460
_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  0.500  1.0
  As  As1  1  0.500  0.500  0.000  1.0
  Se  Se2  1  0.000  0.000  0.000  1.0
  Se  Se3  1  0.500  0.500  0.500  1.0
[/CIF]
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