The structure described by LiTb3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Li(1) is bonded to four equivalent Tb(2) and eight equivalent Tb(1) atoms to form LiTb12 cuboctahedra that share corners with four equivalent Li(1)Tb12 cuboctahedra, corners with eight equivalent Tb(2)Li4Tb8 cuboctahedra, edges with eight equivalent Li(1)Tb12 cuboctahedra, edges with sixteen equivalent Tb(1)Li4Tb8 cuboctahedra, faces with four equivalent Li(1)Tb12 cuboctahedra, faces with six equivalent Tb(2)Li4Tb8 cuboctahedra, and faces with eight equivalent Tb(1)Li4Tb8 cuboctahedra. There are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded to four equivalent Li(1), four equivalent Tb(1), and four equivalent Tb(2) atoms to form TbLi4Tb8 cuboctahedra that share corners with twelve equivalent Tb(1)Li4Tb8 cuboctahedra, edges with eight equivalent Li(1)Tb12 cuboctahedra, edges with eight equivalent Tb(1)Li4Tb8 cuboctahedra, edges with eight equivalent Tb(2)Li4Tb8 cuboctahedra, faces with four equivalent Li(1)Tb12 cuboctahedra, faces with four equivalent Tb(2)Li4Tb8 cuboctahedra, and faces with ten equivalent Tb(1)Li4Tb8 cuboctahedra. In the second Tb site, Tb(2) is bonded to four equivalent Li(1) and eight equivalent Tb(1) atoms to form TbLi4Tb8 cuboctahedra that share corners with four equivalent Tb(2)Li4Tb8 cuboctahedra, corners with eight equivalent Li(1)Tb12 cuboctahedra, edges with eight equivalent Tb(2)Li4Tb8 cuboctahedra, edges with sixteen equivalent Tb(1)Li4Tb8 cuboctahedra, faces with four equivalent Tb(2)Li4Tb8 cuboctahedra, faces with six equivalent Li(1)Tb12 cuboctahedra, and faces with eight equivalent Tb(1)Li4Tb8 cuboctahedra. is represented by the CIF file [CIF]
data_LiTb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.951
_cell_length_b   5.951
_cell_length_c   5.951
_cell_angle_alpha   131.397
_cell_angle_beta   131.397
_cell_angle_gamma   71.182
_symmetry_Int_Tables_number   1
_cell_volume   116.117
_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  0.000  1.0
  Tb  Tb1  1  0.750  0.250  0.500  1.0
  Tb  Tb2  1  0.250  0.750  0.500  1.0
  Tb  Tb3  1  0.500  0.500  0.000  1.0
[/CIF]
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The structure described by LiTb3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Li(1) is bonded to four equivalent Tb(2) and eight equivalent Tb(1) atoms to form LiTb12 cuboctahedra that share corners with four equivalent Li(1)Tb12 cuboctahedra, corners with eight equivalent Tb(2)Li4Tb8 cuboctahedra, edges with eight equivalent Li(1)Tb12 cuboctahedra, edges with sixteen equivalent Tb(1)Li4Tb8 cuboctahedra, faces with four equivalent Li(1)Tb12 cuboctahedra, faces with six equivalent Tb(2)Li4Tb8 cuboctahedra, and faces with eight equivalent Tb(1)Li4Tb8 cuboctahedra. There are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded to four equivalent Li(1), four equivalent Tb(1), and four equivalent Tb(2) atoms to form TbLi4Tb8 cuboctahedra that share corners with twelve equivalent Tb(1)Li4Tb8 cuboctahedra, edges with eight equivalent Li(1)Tb12 cuboctahedra, edges with eight equivalent Tb(1)Li4Tb8 cuboctahedra, edges with eight equivalent Tb(2)Li4Tb8 cuboctahedra, faces with four equivalent Li(1)Tb12 cuboctahedra, faces with four equivalent Tb(2)Li4Tb8 cuboctahedra, and faces with ten equivalent Tb(1)Li4Tb8 cuboctahedra. In the second Tb site, Tb(2) is bonded to four equivalent Li(1) and eight equivalent Tb(1) atoms to form TbLi4Tb8 cuboctahedra that share corners with four equivalent Tb(2)Li4Tb8 cuboctahedra, corners with eight equivalent Li(1)Tb12 cuboctahedra, edges with eight equivalent Tb(2)Li4Tb8 cuboctahedra, edges with sixteen equivalent Tb(1)Li4Tb8 cuboctahedra, faces with four equivalent Tb(2)Li4Tb8 cuboctahedra, faces with six equivalent Li(1)Tb12 cuboctahedra, and faces with eight equivalent Tb(1)Li4Tb8 cuboctahedra. is represented by the CIF file [CIF]
data_LiTb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.951
_cell_length_b   5.951
_cell_length_c   5.951
_cell_angle_alpha   131.397
_cell_angle_beta   131.397
_cell_angle_gamma   71.182
_symmetry_Int_Tables_number   1
_cell_volume   116.117
_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  0.000  1.0
  Tb  Tb1  1  0.750  0.250  0.500  1.0
  Tb  Tb2  1  0.250  0.750  0.500  1.0
  Tb  Tb3  1  0.500  0.500  0.000  1.0
[/CIF]
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