The crystal structure described by Ba3Er 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 Er(1) atoms to form BaBa8Er4 cuboctahedra that share corners with twelve equivalent Ba(1)Ba8Er4 cuboctahedra, edges with eight equivalent Ba(1)Ba8Er4 cuboctahedra, edges with eight equivalent Ba(2)Ba8Er4 cuboctahedra, edges with eight equivalent Er(1)Ba12 cuboctahedra, faces with four equivalent Ba(2)Ba8Er4 cuboctahedra, faces with four equivalent Er(1)Ba12 cuboctahedra, and faces with ten equivalent Ba(1)Ba8Er4 cuboctahedra. In the second Ba site, Ba(2) is bonded to eight equivalent Ba(1) and four equivalent Er(1) atoms to form BaBa8Er4 cuboctahedra that share corners with four equivalent Ba(2)Ba8Er4 cuboctahedra, corners with eight equivalent Er(1)Ba12 cuboctahedra, edges with eight equivalent Ba(2)Ba8Er4 cuboctahedra, edges with sixteen equivalent Ba(1)Ba8Er4 cuboctahedra, faces with four equivalent Ba(2)Ba8Er4 cuboctahedra, faces with six equivalent Er(1)Ba12 cuboctahedra, and faces with eight equivalent Ba(1)Ba8Er4 cuboctahedra. Er(1) is bonded to four equivalent Ba(2) and eight equivalent Ba(1) atoms to form ErBa12 cuboctahedra that share corners with four equivalent Er(1)Ba12 cuboctahedra, corners with eight equivalent Ba(2)Ba8Er4 cuboctahedra, edges with eight equivalent Er(1)Ba12 cuboctahedra, edges with sixteen equivalent Ba(1)Ba8Er4 cuboctahedra, faces with four equivalent Er(1)Ba12 cuboctahedra, faces with six equivalent Ba(2)Ba8Er4 cuboctahedra, and faces with eight equivalent Ba(1)Ba8Er4 cuboctahedra. is represented by the CIF file [CIF]
data_Ba3Er
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.218
_cell_length_b   7.218
_cell_length_c   7.218
_cell_angle_alpha   131.966
_cell_angle_beta   131.966
_cell_angle_gamma   70.282
_symmetry_Int_Tables_number   1
_cell_volume   203.768
_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
  Er  Er3  1  0.000  0.000  0.000  1.0
[/CIF]
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The crystal structure described by Ba3Er 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 Er(1) atoms to form BaBa8Er4 cuboctahedra that share corners with twelve equivalent Ba(1)Ba8Er4 cuboctahedra, edges with eight equivalent Ba(1)Ba8Er4 cuboctahedra, edges with eight equivalent Ba(2)Ba8Er4 cuboctahedra, edges with eight equivalent Er(1)Ba12 cuboctahedra, faces with four equivalent Ba(2)Ba8Er4 cuboctahedra, faces with four equivalent Er(1)Ba12 cuboctahedra, and faces with ten equivalent Ba(1)Ba8Er4 cuboctahedra. In the second Ba site, Ba(2) is bonded to eight equivalent Ba(1) and four equivalent Er(1) atoms to form BaBa8Er4 cuboctahedra that share corners with four equivalent Ba(2)Ba8Er4 cuboctahedra, corners with eight equivalent Er(1)Ba12 cuboctahedra, edges with eight equivalent Ba(2)Ba8Er4 cuboctahedra, edges with sixteen equivalent Ba(1)Ba8Er4 cuboctahedra, faces with four equivalent Ba(2)Ba8Er4 cuboctahedra, faces with six equivalent Er(1)Ba12 cuboctahedra, and faces with eight equivalent Ba(1)Ba8Er4 cuboctahedra. Er(1) is bonded to four equivalent Ba(2) and eight equivalent Ba(1) atoms to form ErBa12 cuboctahedra that share corners with four equivalent Er(1)Ba12 cuboctahedra, corners with eight equivalent Ba(2)Ba8Er4 cuboctahedra, edges with eight equivalent Er(1)Ba12 cuboctahedra, edges with sixteen equivalent Ba(1)Ba8Er4 cuboctahedra, faces with four equivalent Er(1)Ba12 cuboctahedra, faces with six equivalent Ba(2)Ba8Er4 cuboctahedra, and faces with eight equivalent Ba(1)Ba8Er4 cuboctahedra. is represented by the CIF file [CIF]
data_Ba3Er
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.218
_cell_length_b   7.218
_cell_length_c   7.218
_cell_angle_alpha   131.966
_cell_angle_beta   131.966
_cell_angle_gamma   70.282
_symmetry_Int_Tables_number   1
_cell_volume   203.768
_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
  Er  Er3  1  0.000  0.000  0.000  1.0
[/CIF]
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