The compound described by HfCu3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. Hf(1) is bonded in a distorted body-centered cubic geometry to six equivalent Cu(2) and eight equivalent Cu(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to four equivalent Hf(1) and four equivalent Cu(2) atoms to form a mixture of distorted edge, face, and corner-sharing CuHf4Cu4 tetrahedra. In the second Cu site, Cu(2) is bonded in a 14-coordinate geometry to six equivalent Hf(1) and eight equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_HfCu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.317
_cell_length_b   4.317
_cell_length_c   4.317
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   56.870
_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  0.250  0.250  0.250  1.0
  Cu  Cu2  1  0.750  0.750  0.750  1.0
  Cu  Cu3  1  0.500  0.500  0.500  1.0
[/CIF]
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The compound described by HfCu3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. Hf(1) is bonded in a distorted body-centered cubic geometry to six equivalent Cu(2) and eight equivalent Cu(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to four equivalent Hf(1) and four equivalent Cu(2) atoms to form a mixture of distorted edge, face, and corner-sharing CuHf4Cu4 tetrahedra. In the second Cu site, Cu(2) is bonded in a 14-coordinate geometry to six equivalent Hf(1) and eight equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_HfCu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.317
_cell_length_b   4.317
_cell_length_c   4.317
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   56.870
_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  0.250  0.250  0.250  1.0
  Cu  Cu2  1  0.750  0.750  0.750  1.0
  Cu  Cu3  1  0.500  0.500  0.500  1.0
[/CIF]
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