The material described by Li3Nb is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. Li(1) is bonded to eight equivalent Li(1) and four equivalent Nb(1) atoms to form distorted LiLi8Nb4 cuboctahedra that share corners with four equivalent Nb(1)Li12 cuboctahedra, corners with fourteen equivalent Li(1)Li8Nb4 cuboctahedra, edges with six equivalent Nb(1)Li12 cuboctahedra, edges with twelve equivalent Li(1)Li8Nb4 cuboctahedra, faces with four equivalent Nb(1)Li12 cuboctahedra, and faces with sixteen equivalent Li(1)Li8Nb4 cuboctahedra. Nb(1) is bonded to twelve equivalent Li(1) atoms to form NbLi12 cuboctahedra that share corners with six equivalent Nb(1)Li12 cuboctahedra, corners with twelve equivalent Li(1)Li8Nb4 cuboctahedra, edges with eighteen equivalent Li(1)Li8Nb4 cuboctahedra, faces with eight equivalent Nb(1)Li12 cuboctahedra, and faces with twelve equivalent Li(1)Li8Nb4 cuboctahedra. is represented by the CIF card [CIF]
data_Li3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.745
_cell_length_b   5.745
_cell_length_c   4.519
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   129.179
_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  0.166  0.332  0.250  1.0
  Li  Li1  1  0.668  0.834  0.250  1.0
  Li  Li2  1  0.166  0.834  0.250  1.0
  Li  Li3  1  0.834  0.668  0.750  1.0
  Li  Li4  1  0.332  0.166  0.750  1.0
  Li  Li5  1  0.834  0.166  0.750  1.0
  Nb  Nb6  1  0.333  0.667  0.750  1.0
  Nb  Nb7  1  0.667  0.333  0.250  1.0
[/CIF]
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The material described by Li3Nb is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. Li(1) is bonded to eight equivalent Li(1) and four equivalent Nb(1) atoms to form distorted LiLi8Nb4 cuboctahedra that share corners with four equivalent Nb(1)Li12 cuboctahedra, corners with fourteen equivalent Li(1)Li8Nb4 cuboctahedra, edges with six equivalent Nb(1)Li12 cuboctahedra, edges with twelve equivalent Li(1)Li8Nb4 cuboctahedra, faces with four equivalent Nb(1)Li12 cuboctahedra, and faces with sixteen equivalent Li(1)Li8Nb4 cuboctahedra. Nb(1) is bonded to twelve equivalent Li(1) atoms to form NbLi12 cuboctahedra that share corners with six equivalent Nb(1)Li12 cuboctahedra, corners with twelve equivalent Li(1)Li8Nb4 cuboctahedra, edges with eighteen equivalent Li(1)Li8Nb4 cuboctahedra, faces with eight equivalent Nb(1)Li12 cuboctahedra, and faces with twelve equivalent Li(1)Li8Nb4 cuboctahedra. is represented by the CIF card [CIF]
data_Li3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.745
_cell_length_b   5.745
_cell_length_c   4.519
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   129.179
_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  0.166  0.332  0.250  1.0
  Li  Li1  1  0.668  0.834  0.250  1.0
  Li  Li2  1  0.166  0.834  0.250  1.0
  Li  Li3  1  0.834  0.668  0.750  1.0
  Li  Li4  1  0.332  0.166  0.750  1.0
  Li  Li5  1  0.834  0.166  0.750  1.0
  Nb  Nb6  1  0.333  0.667  0.750  1.0
  Nb  Nb7  1  0.667  0.333  0.250  1.0
[/CIF]
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