The material described by LiAsSe2 crystallizes in the triclinic P-1 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, corners with four equivalent As(1)Se4 trigonal pyramids, edges with four equivalent Li(1)Se6 octahedra, and edges with three equivalent As(1)Se4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 2-6°. As(1) is bonded to one Se(2) and three equivalent Se(1) atoms to form distorted AsSe4 trigonal pyramids that share corners with four equivalent Li(1)Se6 octahedra, corners with two equivalent As(1)Se4 trigonal pyramids, edges with three equivalent Li(1)Se6 octahedra, and edges with two equivalent As(1)Se4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 79-87°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Li(1) and three equivalent As(1) atoms to form distorted SeLi2As3 square pyramids that share corners with four equivalent Se(1)Li2As3 square pyramids, corners with five equivalent Se(2)Li4As square pyramids, edges with two equivalent Se(1)Li2As3 square pyramids, and edges with three equivalent Se(2)Li4As square pyramids. In the second Se site, Se(2) is bonded to four equivalent Li(1) and one As(1) atom to form SeLi4As square pyramids that share corners with four equivalent Se(2)Li4As square pyramids, corners with five equivalent Se(1)Li2As3 square pyramids, edges with three equivalent Se(1)Li2As3 square pyramids, and edges with four equivalent Se(2)Li4As square pyramids. is represented by the CIF card [CIF]
data_LiAsSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.619
_cell_length_b   5.710
_cell_length_c   5.444
_cell_angle_alpha   89.882
_cell_angle_beta   89.976
_cell_angle_gamma   85.972
_symmetry_Int_Tables_number   1
_cell_volume   174.231
_cell_formula_units_Z   2
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  0.741  0.999  0.250  1.0
  Li  Li1  1  0.259  0.001  0.750  1.0
  As  As2  1  0.798  0.587  0.752  1.0
  As  As3  1  0.202  0.413  0.248  1.0
  Se  Se4  1  0.767  0.499  0.250  1.0
  Se  Se5  1  0.233  0.501  0.750  1.0
  Se  Se6  1  0.751  0.994  0.750  1.0
  Se  Se7  1  0.249  0.006  0.250  1.0
[/CIF]
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The material described by LiAsSe2 crystallizes in the triclinic P-1 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, corners with four equivalent As(1)Se4 trigonal pyramids, edges with four equivalent Li(1)Se6 octahedra, and edges with three equivalent As(1)Se4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 2-6°. As(1) is bonded to one Se(2) and three equivalent Se(1) atoms to form distorted AsSe4 trigonal pyramids that share corners with four equivalent Li(1)Se6 octahedra, corners with two equivalent As(1)Se4 trigonal pyramids, edges with three equivalent Li(1)Se6 octahedra, and edges with two equivalent As(1)Se4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 79-87°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Li(1) and three equivalent As(1) atoms to form distorted SeLi2As3 square pyramids that share corners with four equivalent Se(1)Li2As3 square pyramids, corners with five equivalent Se(2)Li4As square pyramids, edges with two equivalent Se(1)Li2As3 square pyramids, and edges with three equivalent Se(2)Li4As square pyramids. In the second Se site, Se(2) is bonded to four equivalent Li(1) and one As(1) atom to form SeLi4As square pyramids that share corners with four equivalent Se(2)Li4As square pyramids, corners with five equivalent Se(1)Li2As3 square pyramids, edges with three equivalent Se(1)Li2As3 square pyramids, and edges with four equivalent Se(2)Li4As square pyramids. is represented by the CIF card [CIF]
data_LiAsSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.619
_cell_length_b   5.710
_cell_length_c   5.444
_cell_angle_alpha   89.882
_cell_angle_beta   89.976
_cell_angle_gamma   85.972
_symmetry_Int_Tables_number   1
_cell_volume   174.231
_cell_formula_units_Z   2
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  0.741  0.999  0.250  1.0
  Li  Li1  1  0.259  0.001  0.750  1.0
  As  As2  1  0.798  0.587  0.752  1.0
  As  As3  1  0.202  0.413  0.248  1.0
  Se  Se4  1  0.767  0.499  0.250  1.0
  Se  Se5  1  0.233  0.501  0.750  1.0
  Se  Se6  1  0.751  0.994  0.750  1.0
  Se  Se7  1  0.249  0.006  0.250  1.0
[/CIF]
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