The crystal structure described by Th3Hg is Uranium Silicide-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 Hg(1) atoms to form distorted ThTh8Hg4 cuboctahedra that share corners with twelve equivalent Th(1)Th8Hg4 cuboctahedra, edges with eight equivalent Th(1)Th8Hg4 cuboctahedra, edges with eight equivalent Hg(1)Th12 cuboctahedra, faces with four equivalent Hg(1)Th12 cuboctahedra, and faces with ten equivalent Th(1)Th8Hg4 cuboctahedra. In the second Th site, Th(2) is bonded in a distorted square co-planar geometry to eight equivalent Th(1) and four equivalent Hg(1) atoms. Hg(1) is bonded to four equivalent Th(2) and eight equivalent Th(1) atoms to form HgTh12 cuboctahedra that share corners with four equivalent Hg(1)Th12 cuboctahedra, edges with eight equivalent Hg(1)Th12 cuboctahedra, edges with sixteen equivalent Th(1)Th8Hg4 cuboctahedra, faces with four equivalent Hg(1)Th12 cuboctahedra, and faces with eight equivalent Th(1)Th8Hg4 cuboctahedra. is represented by the CIF file [CIF]
data_Th3Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.100
_cell_length_b   6.100
_cell_length_c   6.100
_cell_angle_alpha   132.969
_cell_angle_beta   132.969
_cell_angle_gamma   68.704
_symmetry_Int_Tables_number   1
_cell_volume   119.306
_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
  Hg  Hg3  1  0.000  0.000  0.000  1.0
[/CIF]
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The crystal structure described by Th3Hg is Uranium Silicide-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 Hg(1) atoms to form distorted ThTh8Hg4 cuboctahedra that share corners with twelve equivalent Th(1)Th8Hg4 cuboctahedra, edges with eight equivalent Th(1)Th8Hg4 cuboctahedra, edges with eight equivalent Hg(1)Th12 cuboctahedra, faces with four equivalent Hg(1)Th12 cuboctahedra, and faces with ten equivalent Th(1)Th8Hg4 cuboctahedra. In the second Th site, Th(2) is bonded in a distorted square co-planar geometry to eight equivalent Th(1) and four equivalent Hg(1) atoms. Hg(1) is bonded to four equivalent Th(2) and eight equivalent Th(1) atoms to form HgTh12 cuboctahedra that share corners with four equivalent Hg(1)Th12 cuboctahedra, edges with eight equivalent Hg(1)Th12 cuboctahedra, edges with sixteen equivalent Th(1)Th8Hg4 cuboctahedra, faces with four equivalent Hg(1)Th12 cuboctahedra, and faces with eight equivalent Th(1)Th8Hg4 cuboctahedra. is represented by the CIF file [CIF]
data_Th3Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.100
_cell_length_b   6.100
_cell_length_c   6.100
_cell_angle_alpha   132.969
_cell_angle_beta   132.969
_cell_angle_gamma   68.704
_symmetry_Int_Tables_number   1
_cell_volume   119.306
_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
  Hg  Hg3  1  0.000  0.000  0.000  1.0
[/CIF]
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