The material described by Hf3Tl is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to four equivalent Hf(1), four equivalent Hf(2), and four equivalent Tl(1) atoms to form HfHf8Tl4 cuboctahedra that share corners with twelve equivalent Hf(1)Hf8Tl4 cuboctahedra, edges with eight equivalent Hf(1)Hf8Tl4 cuboctahedra, edges with eight equivalent Tl(1)Hf12 cuboctahedra, faces with four equivalent Tl(1)Hf12 cuboctahedra, and faces with ten equivalent Hf(1)Hf8Tl4 cuboctahedra. In the second Hf site, Hf(2) is bonded in a distorted square co-planar geometry to eight equivalent Hf(1) and four equivalent Tl(1) atoms. Tl(1) is bonded to four equivalent Hf(2) and eight equivalent Hf(1) atoms to form TlHf12 cuboctahedra that share corners with four equivalent Tl(1)Hf12 cuboctahedra, edges with eight equivalent Tl(1)Hf12 cuboctahedra, edges with sixteen equivalent Hf(1)Hf8Tl4 cuboctahedra, faces with four equivalent Tl(1)Hf12 cuboctahedra, and faces with eight equivalent Hf(1)Hf8Tl4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Hf3Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.613
_cell_length_b   5.613
_cell_length_c   5.613
_cell_angle_alpha   134.917
_cell_angle_beta   134.917
_cell_angle_gamma   65.659
_symmetry_Int_Tables_number   1
_cell_volume   87.335
_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
  Hf  Hf0  1  0.750  0.250  0.500  1.0
  Hf  Hf1  1  0.250  0.750  0.500  1.0
  Hf  Hf2  1  0.500  0.500  0.000  1.0
  Tl  Tl3  1  0.000  0.000  0.000  1.0
[/CIF]
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The material described by Hf3Tl is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to four equivalent Hf(1), four equivalent Hf(2), and four equivalent Tl(1) atoms to form HfHf8Tl4 cuboctahedra that share corners with twelve equivalent Hf(1)Hf8Tl4 cuboctahedra, edges with eight equivalent Hf(1)Hf8Tl4 cuboctahedra, edges with eight equivalent Tl(1)Hf12 cuboctahedra, faces with four equivalent Tl(1)Hf12 cuboctahedra, and faces with ten equivalent Hf(1)Hf8Tl4 cuboctahedra. In the second Hf site, Hf(2) is bonded in a distorted square co-planar geometry to eight equivalent Hf(1) and four equivalent Tl(1) atoms. Tl(1) is bonded to four equivalent Hf(2) and eight equivalent Hf(1) atoms to form TlHf12 cuboctahedra that share corners with four equivalent Tl(1)Hf12 cuboctahedra, edges with eight equivalent Tl(1)Hf12 cuboctahedra, edges with sixteen equivalent Hf(1)Hf8Tl4 cuboctahedra, faces with four equivalent Tl(1)Hf12 cuboctahedra, and faces with eight equivalent Hf(1)Hf8Tl4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Hf3Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.613
_cell_length_b   5.613
_cell_length_c   5.613
_cell_angle_alpha   134.917
_cell_angle_beta   134.917
_cell_angle_gamma   65.659
_symmetry_Int_Tables_number   1
_cell_volume   87.335
_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
  Hf  Hf0  1  0.750  0.250  0.500  1.0
  Hf  Hf1  1  0.250  0.750  0.500  1.0
  Hf  Hf2  1  0.500  0.500  0.000  1.0
  Tl  Tl3  1  0.000  0.000  0.000  1.0
[/CIF]
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