The material described by Hf3(Cu2Si)2 crystallizes in the hexagonal P-62m space group. Hf(1) is bonded in a 11-coordinate geometry to one Cu(2), six equivalent Cu(1), and four equivalent Si(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to six equivalent Hf(1), two equivalent Cu(1), two equivalent Cu(2), and two equivalent Si(1) atoms to form a mixture of distorted edge, corner, and face-sharing CuHf6Cu4Si2 cuboctahedra. In the second Cu site, Cu(2) is bonded in a distorted trigonal planar geometry to three equivalent Hf(1) and six equivalent Cu(1) atoms. Si(1) is bonded in a 9-coordinate geometry to six equivalent Hf(1) and three equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Hf3(Cu2Si)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.254
_cell_length_b   6.254
_cell_length_c   3.956
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   134.011
_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  0.587  0.500  1.0
  Hf  Hf1  1  0.413  0.413  0.500  1.0
  Hf  Hf2  1  0.587  0.000  0.500  1.0
  Cu  Cu3  1  0.247  0.000  0.000  1.0
  Cu  Cu4  1  0.000  0.247  0.000  1.0
  Cu  Cu5  1  0.000  0.000  0.500  1.0
  Cu  Cu6  1  0.753  0.753  0.000  1.0
  Si  Si7  1  0.667  0.333  0.000  1.0
  Si  Si8  1  0.333  0.667  0.000  1.0
[/CIF]
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The material described by Hf3(Cu2Si)2 crystallizes in the hexagonal P-62m space group. Hf(1) is bonded in a 11-coordinate geometry to one Cu(2), six equivalent Cu(1), and four equivalent Si(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to six equivalent Hf(1), two equivalent Cu(1), two equivalent Cu(2), and two equivalent Si(1) atoms to form a mixture of distorted edge, corner, and face-sharing CuHf6Cu4Si2 cuboctahedra. In the second Cu site, Cu(2) is bonded in a distorted trigonal planar geometry to three equivalent Hf(1) and six equivalent Cu(1) atoms. Si(1) is bonded in a 9-coordinate geometry to six equivalent Hf(1) and three equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Hf3(Cu2Si)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.254
_cell_length_b   6.254
_cell_length_c   3.956
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   134.011
_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  0.587  0.500  1.0
  Hf  Hf1  1  0.413  0.413  0.500  1.0
  Hf  Hf2  1  0.587  0.000  0.500  1.0
  Cu  Cu3  1  0.247  0.000  0.000  1.0
  Cu  Cu4  1  0.000  0.247  0.000  1.0
  Cu  Cu5  1  0.000  0.000  0.500  1.0
  Cu  Cu6  1  0.753  0.753  0.000  1.0
  Si  Si7  1  0.667  0.333  0.000  1.0
  Si  Si8  1  0.333  0.667  0.000  1.0
[/CIF]
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