The structure described by Ba3Y is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent Ba(1), four equivalent Ba(2), and four equivalent Y(1) atoms to form BaBa8Y4 cuboctahedra that share corners with twelve equivalent Ba(1)Ba8Y4 cuboctahedra, edges with eight equivalent Ba(1)Ba8Y4 cuboctahedra, edges with eight equivalent Ba(2)Ba8Y4 cuboctahedra, edges with eight equivalent Y(1)Ba12 cuboctahedra, faces with four equivalent Ba(2)Ba8Y4 cuboctahedra, faces with four equivalent Y(1)Ba12 cuboctahedra, and faces with ten equivalent Ba(1)Ba8Y4 cuboctahedra. In the second Ba site, Ba(2) is bonded to eight equivalent Ba(1) and four equivalent Y(1) atoms to form BaBa8Y4 cuboctahedra that share corners with four equivalent Ba(2)Ba8Y4 cuboctahedra, corners with eight equivalent Y(1)Ba12 cuboctahedra, edges with eight equivalent Ba(2)Ba8Y4 cuboctahedra, edges with sixteen equivalent Ba(1)Ba8Y4 cuboctahedra, faces with four equivalent Ba(2)Ba8Y4 cuboctahedra, faces with six equivalent Y(1)Ba12 cuboctahedra, and faces with eight equivalent Ba(1)Ba8Y4 cuboctahedra. Y(1) is bonded to four equivalent Ba(2) and eight equivalent Ba(1) atoms to form YBa12 cuboctahedra that share corners with four equivalent Y(1)Ba12 cuboctahedra, corners with eight equivalent Ba(2)Ba8Y4 cuboctahedra, edges with eight equivalent Y(1)Ba12 cuboctahedra, edges with sixteen equivalent Ba(1)Ba8Y4 cuboctahedra, faces with four equivalent Y(1)Ba12 cuboctahedra, faces with six equivalent Ba(2)Ba8Y4 cuboctahedra, and faces with eight equivalent Ba(1)Ba8Y4 cuboctahedra. is represented by the CIF file [CIF]
data_Ba3Y
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.258
_cell_length_b   7.258
_cell_length_c   7.258
_cell_angle_alpha   131.936
_cell_angle_beta   131.936
_cell_angle_gamma   70.330
_symmetry_Int_Tables_number   1
_cell_volume   207.395
_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  0.750  0.250  0.500  1.0
  Ba  Ba1  1  0.250  0.750  0.500  1.0
  Ba  Ba2  1  0.500  0.500  0.000  1.0
  Y  Y3  1  0.000  0.000  0.000  1.0
[/CIF]
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The structure described by Ba3Y is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent Ba(1), four equivalent Ba(2), and four equivalent Y(1) atoms to form BaBa8Y4 cuboctahedra that share corners with twelve equivalent Ba(1)Ba8Y4 cuboctahedra, edges with eight equivalent Ba(1)Ba8Y4 cuboctahedra, edges with eight equivalent Ba(2)Ba8Y4 cuboctahedra, edges with eight equivalent Y(1)Ba12 cuboctahedra, faces with four equivalent Ba(2)Ba8Y4 cuboctahedra, faces with four equivalent Y(1)Ba12 cuboctahedra, and faces with ten equivalent Ba(1)Ba8Y4 cuboctahedra. In the second Ba site, Ba(2) is bonded to eight equivalent Ba(1) and four equivalent Y(1) atoms to form BaBa8Y4 cuboctahedra that share corners with four equivalent Ba(2)Ba8Y4 cuboctahedra, corners with eight equivalent Y(1)Ba12 cuboctahedra, edges with eight equivalent Ba(2)Ba8Y4 cuboctahedra, edges with sixteen equivalent Ba(1)Ba8Y4 cuboctahedra, faces with four equivalent Ba(2)Ba8Y4 cuboctahedra, faces with six equivalent Y(1)Ba12 cuboctahedra, and faces with eight equivalent Ba(1)Ba8Y4 cuboctahedra. Y(1) is bonded to four equivalent Ba(2) and eight equivalent Ba(1) atoms to form YBa12 cuboctahedra that share corners with four equivalent Y(1)Ba12 cuboctahedra, corners with eight equivalent Ba(2)Ba8Y4 cuboctahedra, edges with eight equivalent Y(1)Ba12 cuboctahedra, edges with sixteen equivalent Ba(1)Ba8Y4 cuboctahedra, faces with four equivalent Y(1)Ba12 cuboctahedra, faces with six equivalent Ba(2)Ba8Y4 cuboctahedra, and faces with eight equivalent Ba(1)Ba8Y4 cuboctahedra. is represented by the CIF file [CIF]
data_Ba3Y
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.258
_cell_length_b   7.258
_cell_length_c   7.258
_cell_angle_alpha   131.936
_cell_angle_beta   131.936
_cell_angle_gamma   70.330
_symmetry_Int_Tables_number   1
_cell_volume   207.395
_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  0.750  0.250  0.500  1.0
  Ba  Ba1  1  0.250  0.750  0.500  1.0
  Ba  Ba2  1  0.500  0.500  0.000  1.0
  Y  Y3  1  0.000  0.000  0.000  1.0
[/CIF]
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