The material described by UHf4Si4 crystallizes in the tetragonal P4_1 space group. U(1) is bonded in a 7-coordinate geometry to one Si(4), two equivalent Si(1), two equivalent Si(2), and two equivalent Si(3) atoms. There are four inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 6-coordinate geometry to one Si(2), one Si(4), two equivalent Si(1), and two equivalent Si(3) atoms. In the second Hf site, Hf(2) is bonded in a 6-coordinate geometry to one Si(1), one Si(3), two equivalent Si(2), and two equivalent Si(4) atoms. In the third Hf site, Hf(3) is bonded to one Si(1), one Si(2), two equivalent Si(3), and two equivalent Si(4) atoms to form distorted corner-sharing HfSi6 octahedra. The corner-sharing octahedral tilt angles range from 52-54°. In the fourth Hf site, Hf(4) is bonded in a 7-coordinate geometry to one Si(3), two equivalent Si(1), two equivalent Si(2), and two equivalent Si(4) atoms. There are four inequivalent Si sites. In the first Si site, Si(4) is bonded in a 9-coordinate geometry to one U(1), one Hf(1), two equivalent Hf(2), two equivalent Hf(3), two equivalent Hf(4), and one Si(2) atom. In the second Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent U(1), one Hf(2), one Hf(3), two equivalent Hf(1), two equivalent Hf(4), and one Si(3) atom. In the third Si site, Si(2) is bonded in a 9-coordinate geometry to two equivalent U(1), one Hf(1), one Hf(3), two equivalent Hf(2), two equivalent Hf(4), and one Si(4) atom. In the fourth Si site, Si(3) is bonded in a 9-coordinate geometry to two equivalent U(1), one Hf(2), one Hf(4), two equivalent Hf(1), two equivalent Hf(3), and one Si(1) atom. is represented by the CIF file [CIF]
data_Hf4USi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.168
_cell_length_b   7.168
_cell_length_c   13.079
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   672.079
_cell_formula_units_Z   4
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  0.648  0.002  0.373  1.0
  Hf  Hf1  1  0.352  0.998  0.873  1.0
  Hf  Hf2  1  0.002  0.352  0.123  1.0
  Hf  Hf3  1  0.998  0.648  0.623  1.0
  Hf  Hf4  1  0.504  0.852  0.126  1.0
  Hf  Hf5  1  0.496  0.148  0.626  1.0
  Hf  Hf6  1  0.852  0.496  0.876  1.0
  Hf  Hf7  1  0.148  0.504  0.376  1.0
  Hf  Hf8  1  0.676  0.825  0.752  1.0
  Hf  Hf9  1  0.324  0.175  0.252  1.0
  Hf  Hf10  1  0.825  0.324  0.502  1.0
  Hf  Hf11  1  0.175  0.676  0.002  1.0
  Hf  Hf12  1  0.651  0.500  0.285  1.0
  Hf  Hf13  1  0.349  0.500  0.785  1.0
  Hf  Hf14  1  0.500  0.349  0.035  1.0
  Hf  Hf15  1  0.500  0.651  0.535  1.0
  U  U16  1  0.996  0.849  0.215  1.0
  U  U17  1  0.004  0.151  0.715  1.0
  U  U18  1  0.849  0.004  0.965  1.0
  U  U19  1  0.151  0.996  0.465  1.0
  Si  Si20  1  0.850  0.700  0.430  1.0
  Si  Si21  1  0.150  0.300  0.930  1.0
  Si  Si22  1  0.700  0.150  0.180  1.0
  Si  Si23  1  0.300  0.850  0.680  1.0
  Si  Si24  1  0.791  0.636  0.070  1.0
  Si  Si25  1  0.209  0.364  0.570  1.0
  Si  Si26  1  0.636  0.209  0.820  1.0
  Si  Si27  1  0.364  0.791  0.320  1.0
  Si  Si28  1  0.791  0.948  0.564  1.0
  Si  Si29  1  0.209  0.052  0.064  1.0
  Si  Si30  1  0.948  0.209  0.314  1.0
  Si  Si31  1  0.052  0.791  0.814  1.0
  Si  Si32  1  0.546  0.697  0.936  1.0
  Si  Si33  1  0.454  0.303  0.436  1.0
  Si  Si34  1  0.697  0.454  0.686  1.0
  Si  Si35  1  0.303  0.546  0.186  1.0
[/CIF]
.
The material described by UHf4Si4 crystallizes in the tetragonal P4_1 space group. U(1) is bonded in a 7-coordinate geometry to one Si(4), two equivalent Si(1), two equivalent Si(2), and two equivalent Si(3) atoms. There are four inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 6-coordinate geometry to one Si(2), one Si(4), two equivalent Si(1), and two equivalent Si(3) atoms. In the second Hf site, Hf(2) is bonded in a 6-coordinate geometry to one Si(1), one Si(3), two equivalent Si(2), and two equivalent Si(4) atoms. In the third Hf site, Hf(3) is bonded to one Si(1), one Si(2), two equivalent Si(3), and two equivalent Si(4) atoms to form distorted corner-sharing HfSi6 octahedra. The corner-sharing octahedral tilt angles range from 52-54°. In the fourth Hf site, Hf(4) is bonded in a 7-coordinate geometry to one Si(3), two equivalent Si(1), two equivalent Si(2), and two equivalent Si(4) atoms. There are four inequivalent Si sites. In the first Si site, Si(4) is bonded in a 9-coordinate geometry to one U(1), one Hf(1), two equivalent Hf(2), two equivalent Hf(3), two equivalent Hf(4), and one Si(2) atom. In the second Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent U(1), one Hf(2), one Hf(3), two equivalent Hf(1), two equivalent Hf(4), and one Si(3) atom. In the third Si site, Si(2) is bonded in a 9-coordinate geometry to two equivalent U(1), one Hf(1), one Hf(3), two equivalent Hf(2), two equivalent Hf(4), and one Si(4) atom. In the fourth Si site, Si(3) is bonded in a 9-coordinate geometry to two equivalent U(1), one Hf(2), one Hf(4), two equivalent Hf(1), two equivalent Hf(3), and one Si(1) atom. is represented by the CIF file [CIF]
data_Hf4USi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.168
_cell_length_b   7.168
_cell_length_c   13.079
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   672.079
_cell_formula_units_Z   4
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  0.648  0.002  0.373  1.0
  Hf  Hf1  1  0.352  0.998  0.873  1.0
  Hf  Hf2  1  0.002  0.352  0.123  1.0
  Hf  Hf3  1  0.998  0.648  0.623  1.0
  Hf  Hf4  1  0.504  0.852  0.126  1.0
  Hf  Hf5  1  0.496  0.148  0.626  1.0
  Hf  Hf6  1  0.852  0.496  0.876  1.0
  Hf  Hf7  1  0.148  0.504  0.376  1.0
  Hf  Hf8  1  0.676  0.825  0.752  1.0
  Hf  Hf9  1  0.324  0.175  0.252  1.0
  Hf  Hf10  1  0.825  0.324  0.502  1.0
  Hf  Hf11  1  0.175  0.676  0.002  1.0
  Hf  Hf12  1  0.651  0.500  0.285  1.0
  Hf  Hf13  1  0.349  0.500  0.785  1.0
  Hf  Hf14  1  0.500  0.349  0.035  1.0
  Hf  Hf15  1  0.500  0.651  0.535  1.0
  U  U16  1  0.996  0.849  0.215  1.0
  U  U17  1  0.004  0.151  0.715  1.0
  U  U18  1  0.849  0.004  0.965  1.0
  U  U19  1  0.151  0.996  0.465  1.0
  Si  Si20  1  0.850  0.700  0.430  1.0
  Si  Si21  1  0.150  0.300  0.930  1.0
  Si  Si22  1  0.700  0.150  0.180  1.0
  Si  Si23  1  0.300  0.850  0.680  1.0
  Si  Si24  1  0.791  0.636  0.070  1.0
  Si  Si25  1  0.209  0.364  0.570  1.0
  Si  Si26  1  0.636  0.209  0.820  1.0
  Si  Si27  1  0.364  0.791  0.320  1.0
  Si  Si28  1  0.791  0.948  0.564  1.0
  Si  Si29  1  0.209  0.052  0.064  1.0
  Si  Si30  1  0.948  0.209  0.314  1.0
  Si  Si31  1  0.052  0.791  0.814  1.0
  Si  Si32  1  0.546  0.697  0.936  1.0
  Si  Si33  1  0.454  0.303  0.436  1.0
  Si  Si34  1  0.697  0.454  0.686  1.0
  Si  Si35  1  0.303  0.546  0.186  1.0
[/CIF]
.