The material structure described by Li3LaAs2 crystallizes in the trigonal P-3m1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent Li(2) and six equivalent As(1) atoms to form distorted LiLi6As6 cuboctahedra that share corners with twelve equivalent La(1)As6 octahedra, corners with six equivalent Li(2)Li3As4 tetrahedra, faces with six equivalent Li(1)Li6As6 cuboctahedra, faces with two equivalent La(1)As6 octahedra, and faces with six equivalent Li(2)Li3As4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. In the second Li site, Li(2) is bonded to three equivalent Li(1) and four equivalent As(1) atoms to form distorted LiLi3As4 tetrahedra that share corners with three equivalent Li(1)Li6As6 cuboctahedra, corners with six equivalent La(1)As6 octahedra, corners with three equivalent Li(2)Li3As4 tetrahedra, edges with three equivalent La(1)As6 octahedra, edges with six equivalent Li(2)Li3As4 tetrahedra, faces with three equivalent Li(1)Li6As6 cuboctahedra, and faces with three equivalent Li(2)Li3As4 tetrahedra. The corner-sharing octahedral tilt angles range from 21-54°. La(1) is bonded to six equivalent As(1) atoms to form LaAs6 octahedra that share corners with twelve equivalent Li(1)Li6As6 cuboctahedra, corners with twelve equivalent Li(2)Li3As4 tetrahedra, edges with six equivalent La(1)As6 octahedra, edges with six equivalent Li(2)Li3As4 tetrahedra, and faces with two equivalent Li(1)Li6As6 cuboctahedra. As(1) is bonded in a 10-coordinate geometry to three equivalent Li(1), four equivalent Li(2), and three equivalent La(1) atoms. is represented by the CIF file [CIF]
data_Li3LaAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.344
_cell_length_b   4.344
_cell_length_c   7.043
_cell_angle_alpha   90.000
_cell_angle_beta   89.999
_cell_angle_gamma   119.998
_symmetry_Int_Tables_number   1
_cell_volume   115.104
_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
  Li  Li1  1  0.667  0.333  0.639  1.0
  Li  Li2  1  0.333  0.667  0.361  1.0
  La  La3  1  0.000  0.000  0.000  1.0
  As  As4  1  0.667  0.333  0.261  1.0
  As  As5  1  0.333  0.667  0.739  1.0
[/CIF]
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The material structure described by Li3LaAs2 crystallizes in the trigonal P-3m1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent Li(2) and six equivalent As(1) atoms to form distorted LiLi6As6 cuboctahedra that share corners with twelve equivalent La(1)As6 octahedra, corners with six equivalent Li(2)Li3As4 tetrahedra, faces with six equivalent Li(1)Li6As6 cuboctahedra, faces with two equivalent La(1)As6 octahedra, and faces with six equivalent Li(2)Li3As4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. In the second Li site, Li(2) is bonded to three equivalent Li(1) and four equivalent As(1) atoms to form distorted LiLi3As4 tetrahedra that share corners with three equivalent Li(1)Li6As6 cuboctahedra, corners with six equivalent La(1)As6 octahedra, corners with three equivalent Li(2)Li3As4 tetrahedra, edges with three equivalent La(1)As6 octahedra, edges with six equivalent Li(2)Li3As4 tetrahedra, faces with three equivalent Li(1)Li6As6 cuboctahedra, and faces with three equivalent Li(2)Li3As4 tetrahedra. The corner-sharing octahedral tilt angles range from 21-54°. La(1) is bonded to six equivalent As(1) atoms to form LaAs6 octahedra that share corners with twelve equivalent Li(1)Li6As6 cuboctahedra, corners with twelve equivalent Li(2)Li3As4 tetrahedra, edges with six equivalent La(1)As6 octahedra, edges with six equivalent Li(2)Li3As4 tetrahedra, and faces with two equivalent Li(1)Li6As6 cuboctahedra. As(1) is bonded in a 10-coordinate geometry to three equivalent Li(1), four equivalent Li(2), and three equivalent La(1) atoms. is represented by the CIF file [CIF]
data_Li3LaAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.344
_cell_length_b   4.344
_cell_length_c   7.043
_cell_angle_alpha   90.000
_cell_angle_beta   89.999
_cell_angle_gamma   119.998
_symmetry_Int_Tables_number   1
_cell_volume   115.104
_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
  Li  Li1  1  0.667  0.333  0.639  1.0
  Li  Li2  1  0.333  0.667  0.361  1.0
  La  La3  1  0.000  0.000  0.000  1.0
  As  As4  1  0.667  0.333  0.261  1.0
  As  As5  1  0.333  0.667  0.739  1.0
[/CIF]
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