The material described by Li2NdAs2 crystallizes in the trigonal P-3m1 space group. Li(1) is bonded to four equivalent As(1) atoms to form LiAs4 tetrahedra that share corners with six equivalent Nd(1)As6 octahedra, corners with six equivalent Li(1)As4 tetrahedra, edges with three equivalent Nd(1)As6 octahedra, and edges with three equivalent Li(1)As4 tetrahedra. The corner-sharing octahedral tilt angles range from 14-55°. Nd(1) is bonded to six equivalent As(1) atoms to form NdAs6 octahedra that share corners with twelve equivalent Li(1)As4 tetrahedra, edges with six equivalent Nd(1)As6 octahedra, and edges with six equivalent Li(1)As4 tetrahedra. As(1) is bonded to four equivalent Li(1) and three equivalent Nd(1) atoms to form a mixture of distorted corner and edge-sharing AsLi4Nd3 pentagonal bipyramids. is represented by the CIF card [CIF]
data_Li2NdAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.286
_cell_length_b   4.286
_cell_length_c   7.030
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   111.866
_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  0.667  0.333  0.624  1.0
  Li  Li1  1  0.333  0.667  0.376  1.0
  Nd  Nd2  1  0.000  0.000  0.000  1.0
  As  As3  1  0.667  0.333  0.244  1.0
  As  As4  1  0.333  0.667  0.756  1.0
[/CIF]
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The material described by Li2NdAs2 crystallizes in the trigonal P-3m1 space group. Li(1) is bonded to four equivalent As(1) atoms to form LiAs4 tetrahedra that share corners with six equivalent Nd(1)As6 octahedra, corners with six equivalent Li(1)As4 tetrahedra, edges with three equivalent Nd(1)As6 octahedra, and edges with three equivalent Li(1)As4 tetrahedra. The corner-sharing octahedral tilt angles range from 14-55°. Nd(1) is bonded to six equivalent As(1) atoms to form NdAs6 octahedra that share corners with twelve equivalent Li(1)As4 tetrahedra, edges with six equivalent Nd(1)As6 octahedra, and edges with six equivalent Li(1)As4 tetrahedra. As(1) is bonded to four equivalent Li(1) and three equivalent Nd(1) atoms to form a mixture of distorted corner and edge-sharing AsLi4Nd3 pentagonal bipyramids. is represented by the CIF card [CIF]
data_Li2NdAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.286
_cell_length_b   4.286
_cell_length_c   7.030
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   111.866
_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  0.667  0.333  0.624  1.0
  Li  Li1  1  0.333  0.667  0.376  1.0
  Nd  Nd2  1  0.000  0.000  0.000  1.0
  As  As3  1  0.667  0.333  0.244  1.0
  As  As4  1  0.333  0.667  0.756  1.0
[/CIF]
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