The material described by UPbI6 is Upper Bainite-derived structured and crystallizes in the monoclinic C2/c space group. U(1) is bonded to two equivalent I(1), two equivalent I(2), and two equivalent I(3) atoms to form UI6 octahedra that share corners with six equivalent Pb(1)I6 octahedra. The corner-sharing octahedral tilt angles are 51°. Pb(1) is bonded to two equivalent I(1), two equivalent I(2), and two equivalent I(3) atoms to form PbI6 octahedra that share corners with six equivalent U(1)I6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are three inequivalent I sites. In the first I site, I(1) is bonded in a distorted bent 120 degrees geometry to one U(1) and one Pb(1) atom. In the second I site, I(2) is bonded in a distorted bent 120 degrees geometry to one U(1) and one Pb(1) atom. In the third I site, I(3) is bonded in a distorted bent 120 degrees geometry to one U(1) and one Pb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_UPbI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.629
_cell_length_b   7.647
_cell_length_c   14.148
_cell_angle_alpha   90.026
_cell_angle_beta   89.935
_cell_angle_gamma   119.888
_symmetry_Int_Tables_number   1
_cell_volume   715.560
_cell_formula_units_Z   2
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
  U  U0  1  0.000  0.000  0.500  1.0
  U  U1  1  0.000  0.000  0.000  1.0
  Pb  Pb2  1  0.667  0.335  0.750  1.0
  Pb  Pb3  1  0.333  0.665  0.250  1.0
  I  I4  1  0.667  0.981  0.621  1.0
  I  I5  1  0.333  0.019  0.379  1.0
  I  I6  1  0.020  0.686  0.621  1.0
  I  I7  1  0.666  0.686  0.879  1.0
  I  I8  1  0.980  0.314  0.379  1.0
  I  I9  1  0.334  0.314  0.121  1.0
  I  I10  1  0.317  0.335  0.622  1.0
  I  I11  1  0.018  0.335  0.878  1.0
  I  I12  1  0.683  0.665  0.378  1.0
  I  I13  1  0.982  0.665  0.122  1.0
  I  I14  1  0.314  0.981  0.879  1.0
  I  I15  1  0.686  0.019  0.121  1.0
[/CIF]
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The material described by UPbI6 is Upper Bainite-derived structured and crystallizes in the monoclinic C2/c space group. U(1) is bonded to two equivalent I(1), two equivalent I(2), and two equivalent I(3) atoms to form UI6 octahedra that share corners with six equivalent Pb(1)I6 octahedra. The corner-sharing octahedral tilt angles are 51°. Pb(1) is bonded to two equivalent I(1), two equivalent I(2), and two equivalent I(3) atoms to form PbI6 octahedra that share corners with six equivalent U(1)I6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are three inequivalent I sites. In the first I site, I(1) is bonded in a distorted bent 120 degrees geometry to one U(1) and one Pb(1) atom. In the second I site, I(2) is bonded in a distorted bent 120 degrees geometry to one U(1) and one Pb(1) atom. In the third I site, I(3) is bonded in a distorted bent 120 degrees geometry to one U(1) and one Pb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_UPbI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.629
_cell_length_b   7.647
_cell_length_c   14.148
_cell_angle_alpha   90.026
_cell_angle_beta   89.935
_cell_angle_gamma   119.888
_symmetry_Int_Tables_number   1
_cell_volume   715.560
_cell_formula_units_Z   2
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
  U  U0  1  0.000  0.000  0.500  1.0
  U  U1  1  0.000  0.000  0.000  1.0
  Pb  Pb2  1  0.667  0.335  0.750  1.0
  Pb  Pb3  1  0.333  0.665  0.250  1.0
  I  I4  1  0.667  0.981  0.621  1.0
  I  I5  1  0.333  0.019  0.379  1.0
  I  I6  1  0.020  0.686  0.621  1.0
  I  I7  1  0.666  0.686  0.879  1.0
  I  I8  1  0.980  0.314  0.379  1.0
  I  I9  1  0.334  0.314  0.121  1.0
  I  I10  1  0.317  0.335  0.622  1.0
  I  I11  1  0.018  0.335  0.878  1.0
  I  I12  1  0.683  0.665  0.378  1.0
  I  I13  1  0.982  0.665  0.122  1.0
  I  I14  1  0.314  0.981  0.879  1.0
  I  I15  1  0.686  0.019  0.121  1.0
[/CIF]
.