The compound described by Th3Zn is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Th sites. In the first Th site, Th(1) is bonded to four equivalent Th(1), four equivalent Th(2), and four equivalent Zn(1) atoms to form ThTh8Zn4 cuboctahedra that share corners with twelve equivalent Th(1)Th8Zn4 cuboctahedra, edges with eight equivalent Th(1)Th8Zn4 cuboctahedra, edges with eight equivalent Th(2)Th8Zn4 cuboctahedra, edges with eight equivalent Zn(1)Th12 cuboctahedra, faces with four equivalent Th(2)Th8Zn4 cuboctahedra, faces with four equivalent Zn(1)Th12 cuboctahedra, and faces with ten equivalent Th(1)Th8Zn4 cuboctahedra. In the second Th site, Th(2) is bonded to eight equivalent Th(1) and four equivalent Zn(1) atoms to form distorted ThTh8Zn4 cuboctahedra that share corners with four equivalent Th(2)Th8Zn4 cuboctahedra, corners with eight equivalent Zn(1)Th12 cuboctahedra, edges with eight equivalent Th(2)Th8Zn4 cuboctahedra, edges with sixteen equivalent Th(1)Th8Zn4 cuboctahedra, faces with four equivalent Th(2)Th8Zn4 cuboctahedra, faces with six equivalent Zn(1)Th12 cuboctahedra, and faces with eight equivalent Th(1)Th8Zn4 cuboctahedra. Zn(1) is bonded to four equivalent Th(2) and eight equivalent Th(1) atoms to form ZnTh12 cuboctahedra that share corners with four equivalent Zn(1)Th12 cuboctahedra, corners with eight equivalent Th(2)Th8Zn4 cuboctahedra, edges with eight equivalent Zn(1)Th12 cuboctahedra, edges with sixteen equivalent Th(1)Th8Zn4 cuboctahedra, faces with four equivalent Zn(1)Th12 cuboctahedra, faces with six equivalent Th(2)Th8Zn4 cuboctahedra, and faces with eight equivalent Th(1)Th8Zn4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Th3Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.027
_cell_length_b   6.027
_cell_length_c   6.027
_cell_angle_alpha   133.064
_cell_angle_beta   133.064
_cell_angle_gamma   68.554
_symmetry_Int_Tables_number   1
_cell_volume   114.769
_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
  Th  Th0  1  0.750  0.250  0.500  1.0
  Th  Th1  1  0.250  0.750  0.500  1.0
  Th  Th2  1  0.500  0.500  0.000  1.0
  Zn  Zn3  1  0.000  0.000  0.000  1.0
[/CIF]
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The compound described by Th3Zn is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Th sites. In the first Th site, Th(1) is bonded to four equivalent Th(1), four equivalent Th(2), and four equivalent Zn(1) atoms to form ThTh8Zn4 cuboctahedra that share corners with twelve equivalent Th(1)Th8Zn4 cuboctahedra, edges with eight equivalent Th(1)Th8Zn4 cuboctahedra, edges with eight equivalent Th(2)Th8Zn4 cuboctahedra, edges with eight equivalent Zn(1)Th12 cuboctahedra, faces with four equivalent Th(2)Th8Zn4 cuboctahedra, faces with four equivalent Zn(1)Th12 cuboctahedra, and faces with ten equivalent Th(1)Th8Zn4 cuboctahedra. In the second Th site, Th(2) is bonded to eight equivalent Th(1) and four equivalent Zn(1) atoms to form distorted ThTh8Zn4 cuboctahedra that share corners with four equivalent Th(2)Th8Zn4 cuboctahedra, corners with eight equivalent Zn(1)Th12 cuboctahedra, edges with eight equivalent Th(2)Th8Zn4 cuboctahedra, edges with sixteen equivalent Th(1)Th8Zn4 cuboctahedra, faces with four equivalent Th(2)Th8Zn4 cuboctahedra, faces with six equivalent Zn(1)Th12 cuboctahedra, and faces with eight equivalent Th(1)Th8Zn4 cuboctahedra. Zn(1) is bonded to four equivalent Th(2) and eight equivalent Th(1) atoms to form ZnTh12 cuboctahedra that share corners with four equivalent Zn(1)Th12 cuboctahedra, corners with eight equivalent Th(2)Th8Zn4 cuboctahedra, edges with eight equivalent Zn(1)Th12 cuboctahedra, edges with sixteen equivalent Th(1)Th8Zn4 cuboctahedra, faces with four equivalent Zn(1)Th12 cuboctahedra, faces with six equivalent Th(2)Th8Zn4 cuboctahedra, and faces with eight equivalent Th(1)Th8Zn4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Th3Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.027
_cell_length_b   6.027
_cell_length_c   6.027
_cell_angle_alpha   133.064
_cell_angle_beta   133.064
_cell_angle_gamma   68.554
_symmetry_Int_Tables_number   1
_cell_volume   114.769
_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
  Th  Th0  1  0.750  0.250  0.500  1.0
  Th  Th1  1  0.250  0.750  0.500  1.0
  Th  Th2  1  0.500  0.500  0.000  1.0
  Zn  Zn3  1  0.000  0.000  0.000  1.0
[/CIF]
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