The crystal structure described by BaYb3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded to four equivalent Yb(2) and eight equivalent Yb(1) atoms to form BaYb12 cuboctahedra that share corners with four equivalent Ba(1)Yb12 cuboctahedra, corners with eight equivalent Yb(2)Ba4Yb8 cuboctahedra, edges with eight equivalent Ba(1)Yb12 cuboctahedra, edges with sixteen equivalent Yb(1)Ba4Yb8 cuboctahedra, faces with four equivalent Ba(1)Yb12 cuboctahedra, faces with six equivalent Yb(2)Ba4Yb8 cuboctahedra, and faces with eight equivalent Yb(1)Ba4Yb8 cuboctahedra. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded to four equivalent Ba(1), four equivalent Yb(1), and four equivalent Yb(2) atoms to form YbBa4Yb8 cuboctahedra that share corners with twelve equivalent Yb(1)Ba4Yb8 cuboctahedra, edges with eight equivalent Ba(1)Yb12 cuboctahedra, edges with eight equivalent Yb(1)Ba4Yb8 cuboctahedra, edges with eight equivalent Yb(2)Ba4Yb8 cuboctahedra, faces with four equivalent Ba(1)Yb12 cuboctahedra, faces with four equivalent Yb(2)Ba4Yb8 cuboctahedra, and faces with ten equivalent Yb(1)Ba4Yb8 cuboctahedra. In the second Yb site, Yb(2) is bonded to four equivalent Ba(1) and eight equivalent Yb(1) atoms to form YbBa4Yb8 cuboctahedra that share corners with four equivalent Yb(2)Ba4Yb8 cuboctahedra, corners with eight equivalent Ba(1)Yb12 cuboctahedra, edges with eight equivalent Yb(2)Ba4Yb8 cuboctahedra, edges with sixteen equivalent Yb(1)Ba4Yb8 cuboctahedra, faces with four equivalent Yb(2)Ba4Yb8 cuboctahedra, faces with six equivalent Ba(1)Yb12 cuboctahedra, and faces with eight equivalent Yb(1)Ba4Yb8 cuboctahedra. is represented by the CIF file [CIF]
data_BaYb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.978
_cell_length_b   6.978
_cell_length_c   6.978
_cell_angle_alpha   132.114
_cell_angle_beta   132.114
_cell_angle_gamma   70.049
_symmetry_Int_Tables_number   1
_cell_volume   183.271
_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
  Ba  Ba0  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 crystal structure described by BaYb3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded to four equivalent Yb(2) and eight equivalent Yb(1) atoms to form BaYb12 cuboctahedra that share corners with four equivalent Ba(1)Yb12 cuboctahedra, corners with eight equivalent Yb(2)Ba4Yb8 cuboctahedra, edges with eight equivalent Ba(1)Yb12 cuboctahedra, edges with sixteen equivalent Yb(1)Ba4Yb8 cuboctahedra, faces with four equivalent Ba(1)Yb12 cuboctahedra, faces with six equivalent Yb(2)Ba4Yb8 cuboctahedra, and faces with eight equivalent Yb(1)Ba4Yb8 cuboctahedra. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded to four equivalent Ba(1), four equivalent Yb(1), and four equivalent Yb(2) atoms to form YbBa4Yb8 cuboctahedra that share corners with twelve equivalent Yb(1)Ba4Yb8 cuboctahedra, edges with eight equivalent Ba(1)Yb12 cuboctahedra, edges with eight equivalent Yb(1)Ba4Yb8 cuboctahedra, edges with eight equivalent Yb(2)Ba4Yb8 cuboctahedra, faces with four equivalent Ba(1)Yb12 cuboctahedra, faces with four equivalent Yb(2)Ba4Yb8 cuboctahedra, and faces with ten equivalent Yb(1)Ba4Yb8 cuboctahedra. In the second Yb site, Yb(2) is bonded to four equivalent Ba(1) and eight equivalent Yb(1) atoms to form YbBa4Yb8 cuboctahedra that share corners with four equivalent Yb(2)Ba4Yb8 cuboctahedra, corners with eight equivalent Ba(1)Yb12 cuboctahedra, edges with eight equivalent Yb(2)Ba4Yb8 cuboctahedra, edges with sixteen equivalent Yb(1)Ba4Yb8 cuboctahedra, faces with four equivalent Yb(2)Ba4Yb8 cuboctahedra, faces with six equivalent Ba(1)Yb12 cuboctahedra, and faces with eight equivalent Yb(1)Ba4Yb8 cuboctahedra. is represented by the CIF file [CIF]
data_BaYb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.978
_cell_length_b   6.978
_cell_length_c   6.978
_cell_angle_alpha   132.114
_cell_angle_beta   132.114
_cell_angle_gamma   70.049
_symmetry_Int_Tables_number   1
_cell_volume   183.271
_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
  Ba  Ba0  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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