The crystal structure described by Nd3Hg is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to four equivalent Nd(1), four equivalent Nd(2), and four equivalent Hg(1) atoms to form distorted NdNd8Hg4 cuboctahedra that share corners with twelve equivalent Nd(1)Nd8Hg4 cuboctahedra, edges with eight equivalent Nd(1)Nd8Hg4 cuboctahedra, edges with eight equivalent Hg(1)Nd12 cuboctahedra, faces with four equivalent Hg(1)Nd12 cuboctahedra, and faces with ten equivalent Nd(1)Nd8Hg4 cuboctahedra. In the second Nd site, Nd(2) is bonded in a distorted square co-planar geometry to eight equivalent Nd(1) and four equivalent Hg(1) atoms. Hg(1) is bonded to four equivalent Nd(2) and eight equivalent Nd(1) atoms to form HgNd12 cuboctahedra that share corners with four equivalent Hg(1)Nd12 cuboctahedra, edges with eight equivalent Hg(1)Nd12 cuboctahedra, edges with sixteen equivalent Nd(1)Nd8Hg4 cuboctahedra, faces with four equivalent Hg(1)Nd12 cuboctahedra, and faces with eight equivalent Nd(1)Nd8Hg4 cuboctahedra. is represented by the CIF file [CIF]
data_Nd3Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.164
_cell_length_b   6.164
_cell_length_c   6.164
_cell_angle_alpha   133.528
_cell_angle_beta   133.528
_cell_angle_gamma   67.826
_symmetry_Int_Tables_number   1
_cell_volume   121.009
_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
  Nd  Nd0  1  0.750  0.250  0.500  1.0
  Nd  Nd1  1  0.250  0.750  0.500  1.0
  Nd  Nd2  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 Nd3Hg is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to four equivalent Nd(1), four equivalent Nd(2), and four equivalent Hg(1) atoms to form distorted NdNd8Hg4 cuboctahedra that share corners with twelve equivalent Nd(1)Nd8Hg4 cuboctahedra, edges with eight equivalent Nd(1)Nd8Hg4 cuboctahedra, edges with eight equivalent Hg(1)Nd12 cuboctahedra, faces with four equivalent Hg(1)Nd12 cuboctahedra, and faces with ten equivalent Nd(1)Nd8Hg4 cuboctahedra. In the second Nd site, Nd(2) is bonded in a distorted square co-planar geometry to eight equivalent Nd(1) and four equivalent Hg(1) atoms. Hg(1) is bonded to four equivalent Nd(2) and eight equivalent Nd(1) atoms to form HgNd12 cuboctahedra that share corners with four equivalent Hg(1)Nd12 cuboctahedra, edges with eight equivalent Hg(1)Nd12 cuboctahedra, edges with sixteen equivalent Nd(1)Nd8Hg4 cuboctahedra, faces with four equivalent Hg(1)Nd12 cuboctahedra, and faces with eight equivalent Nd(1)Nd8Hg4 cuboctahedra. is represented by the CIF file [CIF]
data_Nd3Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.164
_cell_length_b   6.164
_cell_length_c   6.164
_cell_angle_alpha   133.528
_cell_angle_beta   133.528
_cell_angle_gamma   67.826
_symmetry_Int_Tables_number   1
_cell_volume   121.009
_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
  Nd  Nd0  1  0.750  0.250  0.500  1.0
  Nd  Nd1  1  0.250  0.750  0.500  1.0
  Nd  Nd2  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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