The compound described by LiYb3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Li(1) is bonded to four equivalent Yb(2) and eight equivalent Yb(1) atoms to form LiYb12 cuboctahedra that share corners with four equivalent Li(1)Yb12 cuboctahedra, corners with eight equivalent Yb(2)Li4Yb8 cuboctahedra, edges with eight equivalent Li(1)Yb12 cuboctahedra, edges with sixteen equivalent Yb(1)Li4Yb8 cuboctahedra, faces with four equivalent Li(1)Yb12 cuboctahedra, faces with six equivalent Yb(2)Li4Yb8 cuboctahedra, and faces with eight equivalent Yb(1)Li4Yb8 cuboctahedra. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded to four equivalent Li(1), four equivalent Yb(1), and four equivalent Yb(2) atoms to form YbLi4Yb8 cuboctahedra that share corners with twelve equivalent Yb(1)Li4Yb8 cuboctahedra, edges with eight equivalent Li(1)Yb12 cuboctahedra, edges with eight equivalent Yb(1)Li4Yb8 cuboctahedra, edges with eight equivalent Yb(2)Li4Yb8 cuboctahedra, faces with four equivalent Li(1)Yb12 cuboctahedra, faces with four equivalent Yb(2)Li4Yb8 cuboctahedra, and faces with ten equivalent Yb(1)Li4Yb8 cuboctahedra. In the second Yb site, Yb(2) is bonded to four equivalent Li(1) and eight equivalent Yb(1) atoms to form YbLi4Yb8 cuboctahedra that share corners with four equivalent Yb(2)Li4Yb8 cuboctahedra, corners with eight equivalent Li(1)Yb12 cuboctahedra, edges with eight equivalent Yb(2)Li4Yb8 cuboctahedra, edges with sixteen equivalent Yb(1)Li4Yb8 cuboctahedra, faces with four equivalent Yb(2)Li4Yb8 cuboctahedra, faces with six equivalent Li(1)Yb12 cuboctahedra, and faces with eight equivalent Yb(1)Li4Yb8 cuboctahedra. is represented by the CIF file [CIF]
data_LiYb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.473
_cell_length_b   6.473
_cell_length_c   6.473
_cell_angle_alpha   132.143
_cell_angle_beta   132.143
_cell_angle_gamma   70.004
_symmetry_Int_Tables_number   1
_cell_volume   146.221
_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
  Yb  Yb1  1  0.750  0.250  0.500  1.0
  Yb  Yb2  1  0.250  0.750  0.500  1.0
  Yb  Yb3  1  0.500  0.500  0.000  1.0
[/CIF]
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The compound described by LiYb3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Li(1) is bonded to four equivalent Yb(2) and eight equivalent Yb(1) atoms to form LiYb12 cuboctahedra that share corners with four equivalent Li(1)Yb12 cuboctahedra, corners with eight equivalent Yb(2)Li4Yb8 cuboctahedra, edges with eight equivalent Li(1)Yb12 cuboctahedra, edges with sixteen equivalent Yb(1)Li4Yb8 cuboctahedra, faces with four equivalent Li(1)Yb12 cuboctahedra, faces with six equivalent Yb(2)Li4Yb8 cuboctahedra, and faces with eight equivalent Yb(1)Li4Yb8 cuboctahedra. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded to four equivalent Li(1), four equivalent Yb(1), and four equivalent Yb(2) atoms to form YbLi4Yb8 cuboctahedra that share corners with twelve equivalent Yb(1)Li4Yb8 cuboctahedra, edges with eight equivalent Li(1)Yb12 cuboctahedra, edges with eight equivalent Yb(1)Li4Yb8 cuboctahedra, edges with eight equivalent Yb(2)Li4Yb8 cuboctahedra, faces with four equivalent Li(1)Yb12 cuboctahedra, faces with four equivalent Yb(2)Li4Yb8 cuboctahedra, and faces with ten equivalent Yb(1)Li4Yb8 cuboctahedra. In the second Yb site, Yb(2) is bonded to four equivalent Li(1) and eight equivalent Yb(1) atoms to form YbLi4Yb8 cuboctahedra that share corners with four equivalent Yb(2)Li4Yb8 cuboctahedra, corners with eight equivalent Li(1)Yb12 cuboctahedra, edges with eight equivalent Yb(2)Li4Yb8 cuboctahedra, edges with sixteen equivalent Yb(1)Li4Yb8 cuboctahedra, faces with four equivalent Yb(2)Li4Yb8 cuboctahedra, faces with six equivalent Li(1)Yb12 cuboctahedra, and faces with eight equivalent Yb(1)Li4Yb8 cuboctahedra. is represented by the CIF file [CIF]
data_LiYb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.473
_cell_length_b   6.473
_cell_length_c   6.473
_cell_angle_alpha   132.143
_cell_angle_beta   132.143
_cell_angle_gamma   70.004
_symmetry_Int_Tables_number   1
_cell_volume   146.221
_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
  Yb  Yb1  1  0.750  0.250  0.500  1.0
  Yb  Yb2  1  0.250  0.750  0.500  1.0
  Yb  Yb3  1  0.500  0.500  0.000  1.0
[/CIF]
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