The material described by Ba3Tm 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 Tm(1) atoms to form BaBa8Tm4 cuboctahedra that share corners with twelve equivalent Ba(1)Ba8Tm4 cuboctahedra, edges with eight equivalent Ba(1)Ba8Tm4 cuboctahedra, edges with eight equivalent Ba(2)Ba8Tm4 cuboctahedra, edges with eight equivalent Tm(1)Ba12 cuboctahedra, faces with four equivalent Ba(2)Ba8Tm4 cuboctahedra, faces with four equivalent Tm(1)Ba12 cuboctahedra, and faces with ten equivalent Ba(1)Ba8Tm4 cuboctahedra. In the second Ba site, Ba(2) is bonded to eight equivalent Ba(1) and four equivalent Tm(1) atoms to form distorted BaBa8Tm4 cuboctahedra that share corners with four equivalent Ba(2)Ba8Tm4 cuboctahedra, corners with eight equivalent Tm(1)Ba12 cuboctahedra, edges with eight equivalent Ba(2)Ba8Tm4 cuboctahedra, edges with sixteen equivalent Ba(1)Ba8Tm4 cuboctahedra, faces with four equivalent Ba(2)Ba8Tm4 cuboctahedra, faces with six equivalent Tm(1)Ba12 cuboctahedra, and faces with eight equivalent Ba(1)Ba8Tm4 cuboctahedra. Tm(1) is bonded to four equivalent Ba(2) and eight equivalent Ba(1) atoms to form TmBa12 cuboctahedra that share corners with four equivalent Tm(1)Ba12 cuboctahedra, corners with eight equivalent Ba(2)Ba8Tm4 cuboctahedra, edges with eight equivalent Tm(1)Ba12 cuboctahedra, edges with sixteen equivalent Ba(1)Ba8Tm4 cuboctahedra, faces with four equivalent Tm(1)Ba12 cuboctahedra, faces with six equivalent Ba(2)Ba8Tm4 cuboctahedra, and faces with eight equivalent Ba(1)Ba8Tm4 cuboctahedra. is represented by the CIF file [CIF]
data_Ba3Tm
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.278
_cell_length_b   7.278
_cell_length_c   7.278
_cell_angle_alpha   132.636
_cell_angle_beta   132.636
_cell_angle_gamma   69.227
_symmetry_Int_Tables_number   1
_cell_volume   204.770
_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
  Tm  Tm3  1  0.000  0.000  0.000  1.0
[/CIF]
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The material described by Ba3Tm 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 Tm(1) atoms to form BaBa8Tm4 cuboctahedra that share corners with twelve equivalent Ba(1)Ba8Tm4 cuboctahedra, edges with eight equivalent Ba(1)Ba8Tm4 cuboctahedra, edges with eight equivalent Ba(2)Ba8Tm4 cuboctahedra, edges with eight equivalent Tm(1)Ba12 cuboctahedra, faces with four equivalent Ba(2)Ba8Tm4 cuboctahedra, faces with four equivalent Tm(1)Ba12 cuboctahedra, and faces with ten equivalent Ba(1)Ba8Tm4 cuboctahedra. In the second Ba site, Ba(2) is bonded to eight equivalent Ba(1) and four equivalent Tm(1) atoms to form distorted BaBa8Tm4 cuboctahedra that share corners with four equivalent Ba(2)Ba8Tm4 cuboctahedra, corners with eight equivalent Tm(1)Ba12 cuboctahedra, edges with eight equivalent Ba(2)Ba8Tm4 cuboctahedra, edges with sixteen equivalent Ba(1)Ba8Tm4 cuboctahedra, faces with four equivalent Ba(2)Ba8Tm4 cuboctahedra, faces with six equivalent Tm(1)Ba12 cuboctahedra, and faces with eight equivalent Ba(1)Ba8Tm4 cuboctahedra. Tm(1) is bonded to four equivalent Ba(2) and eight equivalent Ba(1) atoms to form TmBa12 cuboctahedra that share corners with four equivalent Tm(1)Ba12 cuboctahedra, corners with eight equivalent Ba(2)Ba8Tm4 cuboctahedra, edges with eight equivalent Tm(1)Ba12 cuboctahedra, edges with sixteen equivalent Ba(1)Ba8Tm4 cuboctahedra, faces with four equivalent Tm(1)Ba12 cuboctahedra, faces with six equivalent Ba(2)Ba8Tm4 cuboctahedra, and faces with eight equivalent Ba(1)Ba8Tm4 cuboctahedra. is represented by the CIF file [CIF]
data_Ba3Tm
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.278
_cell_length_b   7.278
_cell_length_c   7.278
_cell_angle_alpha   132.636
_cell_angle_beta   132.636
_cell_angle_gamma   69.227
_symmetry_Int_Tables_number   1
_cell_volume   204.770
_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
  Tm  Tm3  1  0.000  0.000  0.000  1.0
[/CIF]
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