The compound described by Yb3Ti is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded to four equivalent Yb(1), four equivalent Yb(2), and four equivalent Ti(1) atoms to form distorted YbYb8Ti4 cuboctahedra that share corners with twelve equivalent Yb(1)Yb8Ti4 cuboctahedra, edges with eight equivalent Yb(1)Yb8Ti4 cuboctahedra, edges with eight equivalent Yb(2)Yb8Ti4 cuboctahedra, edges with eight equivalent Ti(1)Yb12 cuboctahedra, faces with four equivalent Yb(2)Yb8Ti4 cuboctahedra, faces with four equivalent Ti(1)Yb12 cuboctahedra, and faces with ten equivalent Yb(1)Yb8Ti4 cuboctahedra. In the second Yb site, Yb(2) is bonded to eight equivalent Yb(1) and four equivalent Ti(1) atoms to form distorted YbYb8Ti4 cuboctahedra that share corners with four equivalent Yb(2)Yb8Ti4 cuboctahedra, corners with eight equivalent Ti(1)Yb12 cuboctahedra, edges with eight equivalent Yb(2)Yb8Ti4 cuboctahedra, edges with sixteen equivalent Yb(1)Yb8Ti4 cuboctahedra, faces with four equivalent Yb(2)Yb8Ti4 cuboctahedra, faces with six equivalent Ti(1)Yb12 cuboctahedra, and faces with eight equivalent Yb(1)Yb8Ti4 cuboctahedra. Ti(1) is bonded to four equivalent Yb(2) and eight equivalent Yb(1) atoms to form TiYb12 cuboctahedra that share corners with four equivalent Ti(1)Yb12 cuboctahedra, corners with eight equivalent Yb(2)Yb8Ti4 cuboctahedra, edges with eight equivalent Ti(1)Yb12 cuboctahedra, edges with sixteen equivalent Yb(1)Yb8Ti4 cuboctahedra, faces with four equivalent Ti(1)Yb12 cuboctahedra, faces with six equivalent Yb(2)Yb8Ti4 cuboctahedra, and faces with eight equivalent Yb(1)Yb8Ti4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Yb3Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.198
_cell_length_b   6.198
_cell_length_c   6.198
_cell_angle_alpha   131.976
_cell_angle_beta   131.976
_cell_angle_gamma   70.266
_symmetry_Int_Tables_number   1
_cell_volume   128.979
_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
  Yb  Yb0  1  0.750  0.250  0.500  1.0
  Yb  Yb1  1  0.250  0.750  0.500  1.0
  Yb  Yb2  1  0.500  0.500  0.000  1.0
  Ti  Ti3  1  0.000  0.000  0.000  1.0
[/CIF]
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The compound described by Yb3Ti is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded to four equivalent Yb(1), four equivalent Yb(2), and four equivalent Ti(1) atoms to form distorted YbYb8Ti4 cuboctahedra that share corners with twelve equivalent Yb(1)Yb8Ti4 cuboctahedra, edges with eight equivalent Yb(1)Yb8Ti4 cuboctahedra, edges with eight equivalent Yb(2)Yb8Ti4 cuboctahedra, edges with eight equivalent Ti(1)Yb12 cuboctahedra, faces with four equivalent Yb(2)Yb8Ti4 cuboctahedra, faces with four equivalent Ti(1)Yb12 cuboctahedra, and faces with ten equivalent Yb(1)Yb8Ti4 cuboctahedra. In the second Yb site, Yb(2) is bonded to eight equivalent Yb(1) and four equivalent Ti(1) atoms to form distorted YbYb8Ti4 cuboctahedra that share corners with four equivalent Yb(2)Yb8Ti4 cuboctahedra, corners with eight equivalent Ti(1)Yb12 cuboctahedra, edges with eight equivalent Yb(2)Yb8Ti4 cuboctahedra, edges with sixteen equivalent Yb(1)Yb8Ti4 cuboctahedra, faces with four equivalent Yb(2)Yb8Ti4 cuboctahedra, faces with six equivalent Ti(1)Yb12 cuboctahedra, and faces with eight equivalent Yb(1)Yb8Ti4 cuboctahedra. Ti(1) is bonded to four equivalent Yb(2) and eight equivalent Yb(1) atoms to form TiYb12 cuboctahedra that share corners with four equivalent Ti(1)Yb12 cuboctahedra, corners with eight equivalent Yb(2)Yb8Ti4 cuboctahedra, edges with eight equivalent Ti(1)Yb12 cuboctahedra, edges with sixteen equivalent Yb(1)Yb8Ti4 cuboctahedra, faces with four equivalent Ti(1)Yb12 cuboctahedra, faces with six equivalent Yb(2)Yb8Ti4 cuboctahedra, and faces with eight equivalent Yb(1)Yb8Ti4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Yb3Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.198
_cell_length_b   6.198
_cell_length_c   6.198
_cell_angle_alpha   131.976
_cell_angle_beta   131.976
_cell_angle_gamma   70.266
_symmetry_Int_Tables_number   1
_cell_volume   128.979
_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
  Yb  Yb0  1  0.750  0.250  0.500  1.0
  Yb  Yb1  1  0.250  0.750  0.500  1.0
  Yb  Yb2  1  0.500  0.500  0.000  1.0
  Ti  Ti3  1  0.000  0.000  0.000  1.0
[/CIF]
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