The compound described by HfCu3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. Hf(1) is bonded to four equivalent Cu(2) and eight equivalent Cu(1) atoms to form HfCu12 cuboctahedra that share corners with four equivalent Hf(1)Cu12 cuboctahedra, corners with eight equivalent Cu(2)Hf4Cu8 cuboctahedra, edges with eight equivalent Hf(1)Cu12 cuboctahedra, faces with four equivalent Hf(1)Cu12 cuboctahedra, and faces with six equivalent Cu(2)Hf4Cu8 cuboctahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to four equivalent Hf(1) and four equivalent Cu(2) atoms. In the second Cu site, Cu(2) is bonded to four equivalent Hf(1) and eight equivalent Cu(1) atoms to form CuHf4Cu8 cuboctahedra that share corners with four equivalent Cu(2)Hf4Cu8 cuboctahedra, corners with eight equivalent Hf(1)Cu12 cuboctahedra, edges with eight equivalent Cu(2)Hf4Cu8 cuboctahedra, faces with four equivalent Cu(2)Hf4Cu8 cuboctahedra, and faces with six equivalent Hf(1)Cu12 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_HfCu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.541
_cell_length_b   4.541
_cell_length_c   4.541
_cell_angle_alpha   127.721
_cell_angle_beta   127.721
_cell_angle_gamma   77.077
_symmetry_Int_Tables_number   1
_cell_volume   56.864
_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  0.000  0.000  0.000  1.0
  Cu  Cu1  1  0.750  0.250  0.500  1.0
  Cu  Cu2  1  0.250  0.750  0.500  1.0
  Cu  Cu3  1  0.500  0.500  0.000  1.0
[/CIF]
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The compound described by HfCu3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. Hf(1) is bonded to four equivalent Cu(2) and eight equivalent Cu(1) atoms to form HfCu12 cuboctahedra that share corners with four equivalent Hf(1)Cu12 cuboctahedra, corners with eight equivalent Cu(2)Hf4Cu8 cuboctahedra, edges with eight equivalent Hf(1)Cu12 cuboctahedra, faces with four equivalent Hf(1)Cu12 cuboctahedra, and faces with six equivalent Cu(2)Hf4Cu8 cuboctahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to four equivalent Hf(1) and four equivalent Cu(2) atoms. In the second Cu site, Cu(2) is bonded to four equivalent Hf(1) and eight equivalent Cu(1) atoms to form CuHf4Cu8 cuboctahedra that share corners with four equivalent Cu(2)Hf4Cu8 cuboctahedra, corners with eight equivalent Hf(1)Cu12 cuboctahedra, edges with eight equivalent Cu(2)Hf4Cu8 cuboctahedra, faces with four equivalent Cu(2)Hf4Cu8 cuboctahedra, and faces with six equivalent Hf(1)Cu12 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_HfCu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.541
_cell_length_b   4.541
_cell_length_c   4.541
_cell_angle_alpha   127.721
_cell_angle_beta   127.721
_cell_angle_gamma   77.077
_symmetry_Int_Tables_number   1
_cell_volume   56.864
_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  0.000  0.000  0.000  1.0
  Cu  Cu1  1  0.750  0.250  0.500  1.0
  Cu  Cu2  1  0.250  0.750  0.500  1.0
  Cu  Cu3  1  0.500  0.500  0.000  1.0
[/CIF]
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