The structure described by UHf4C5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. U(1) is bonded to six equivalent C(1) atoms to form UC6 octahedra that share corners with six equivalent Hf(1)C6 octahedra, edges with six equivalent U(1)C6 octahedra, and edges with six equivalent Hf(1)C6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to three equivalent C(1) and three equivalent C(3) atoms to form HfC6 octahedra that share corners with three equivalent U(1)C6 octahedra, corners with three equivalent Hf(2)C6 octahedra, edges with three equivalent U(1)C6 octahedra, edges with three equivalent Hf(2)C6 octahedra, and edges with six equivalent Hf(1)C6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the second Hf site, Hf(2) is bonded to three equivalent C(2) and three equivalent C(3) atoms to form a mixture of corner and edge-sharing HfC6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are three inequivalent C sites. In the first C site, C(1) is bonded to three equivalent U(1) and three equivalent Hf(1) atoms to form CHf3U3 octahedra that share corners with three equivalent C(1)Hf3U3 octahedra, corners with three equivalent C(3)Hf6 octahedra, edges with three equivalent C(3)Hf6 octahedra, and edges with nine equivalent C(1)Hf3U3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second C site, C(2) is bonded to six equivalent Hf(2) atoms to form a mixture of corner and edge-sharing CHf6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third C site, C(3) is bonded to three equivalent Hf(1) and three equivalent Hf(2) atoms to form CHf6 octahedra that share corners with three equivalent C(1)Hf3U3 octahedra, corners with three equivalent C(2)Hf6 octahedra, edges with three equivalent C(1)Hf3U3 octahedra, edges with three equivalent C(2)Hf6 octahedra, and edges with six equivalent C(3)Hf6 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Hf4UC5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.803
_cell_length_b   13.803
_cell_length_c   13.803
_cell_angle_alpha   13.780
_cell_angle_beta   13.780
_cell_angle_gamma   13.780
_symmetry_Int_Tables_number   1
_cell_volume   129.853
_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
  Hf  Hf0  1  0.596  0.596  0.596  1.0
  Hf  Hf1  1  0.199  0.199  0.199  1.0
  Hf  Hf2  1  0.801  0.801  0.801  1.0
  Hf  Hf3  1  0.404  0.404  0.404  1.0
  U  U4  1  0.000  0.000  0.000  1.0
  C  C5  1  0.703  0.703  0.703  1.0
  C  C6  1  0.500  0.500  0.500  1.0
  C  C7  1  0.102  0.102  0.102  1.0
  C  C8  1  0.297  0.297  0.297  1.0
  C  C9  1  0.898  0.898  0.898  1.0
[/CIF]
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The structure described by UHf4C5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. U(1) is bonded to six equivalent C(1) atoms to form UC6 octahedra that share corners with six equivalent Hf(1)C6 octahedra, edges with six equivalent U(1)C6 octahedra, and edges with six equivalent Hf(1)C6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to three equivalent C(1) and three equivalent C(3) atoms to form HfC6 octahedra that share corners with three equivalent U(1)C6 octahedra, corners with three equivalent Hf(2)C6 octahedra, edges with three equivalent U(1)C6 octahedra, edges with three equivalent Hf(2)C6 octahedra, and edges with six equivalent Hf(1)C6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the second Hf site, Hf(2) is bonded to three equivalent C(2) and three equivalent C(3) atoms to form a mixture of corner and edge-sharing HfC6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are three inequivalent C sites. In the first C site, C(1) is bonded to three equivalent U(1) and three equivalent Hf(1) atoms to form CHf3U3 octahedra that share corners with three equivalent C(1)Hf3U3 octahedra, corners with three equivalent C(3)Hf6 octahedra, edges with three equivalent C(3)Hf6 octahedra, and edges with nine equivalent C(1)Hf3U3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second C site, C(2) is bonded to six equivalent Hf(2) atoms to form a mixture of corner and edge-sharing CHf6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third C site, C(3) is bonded to three equivalent Hf(1) and three equivalent Hf(2) atoms to form CHf6 octahedra that share corners with three equivalent C(1)Hf3U3 octahedra, corners with three equivalent C(2)Hf6 octahedra, edges with three equivalent C(1)Hf3U3 octahedra, edges with three equivalent C(2)Hf6 octahedra, and edges with six equivalent C(3)Hf6 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Hf4UC5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.803
_cell_length_b   13.803
_cell_length_c   13.803
_cell_angle_alpha   13.780
_cell_angle_beta   13.780
_cell_angle_gamma   13.780
_symmetry_Int_Tables_number   1
_cell_volume   129.853
_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
  Hf  Hf0  1  0.596  0.596  0.596  1.0
  Hf  Hf1  1  0.199  0.199  0.199  1.0
  Hf  Hf2  1  0.801  0.801  0.801  1.0
  Hf  Hf3  1  0.404  0.404  0.404  1.0
  U  U4  1  0.000  0.000  0.000  1.0
  C  C5  1  0.703  0.703  0.703  1.0
  C  C6  1  0.500  0.500  0.500  1.0
  C  C7  1  0.102  0.102  0.102  1.0
  C  C8  1  0.297  0.297  0.297  1.0
  C  C9  1  0.898  0.898  0.898  1.0
[/CIF]
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