The material described by Hf3(CuSi)4 crystallizes in the orthorhombic Immm space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 12-coordinate geometry to six equivalent Cu(1), two equivalent Si(2), and four equivalent Si(1) atoms. In the second Hf site, Hf(2) is bonded to eight equivalent Cu(1), two equivalent Si(2), and four equivalent Si(1) atoms to form distorted face-sharing HfCu8Si6 octahedra. Cu(1) is bonded in a 12-coordinate geometry to two equivalent Hf(2), three equivalent Hf(1), three equivalent Cu(1), one Si(1), and three equivalent Si(2) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Hf(2), four equivalent Hf(1), two equivalent Cu(1), and one Si(1) atom. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to one Hf(2), two equivalent Hf(1), and six equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_Hf3(CuSi)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.890
_cell_length_b   6.322
_cell_length_c   7.457
_cell_angle_alpha   115.098
_cell_angle_beta   105.119
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   159.039
_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  0.876  0.876  0.751  1.0
  Hf  Hf1  1  0.124  0.124  0.249  1.0
  Hf  Hf2  1  0.000  0.500  0.000  1.0
  Cu  Cu3  1  0.330  0.523  0.660  1.0
  Cu  Cu4  1  0.670  0.863  0.339  1.0
  Cu  Cu5  1  0.330  0.137  0.661  1.0
  Cu  Cu6  1  0.670  0.477  0.340  1.0
  Si  Si7  1  0.500  0.808  1.000  1.0
  Si  Si8  1  0.500  0.192  0.000  1.0
  Si  Si9  1  0.785  0.284  0.569  1.0
  Si  Si10  1  0.215  0.716  0.431  1.0
[/CIF]
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The material described by Hf3(CuSi)4 crystallizes in the orthorhombic Immm space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 12-coordinate geometry to six equivalent Cu(1), two equivalent Si(2), and four equivalent Si(1) atoms. In the second Hf site, Hf(2) is bonded to eight equivalent Cu(1), two equivalent Si(2), and four equivalent Si(1) atoms to form distorted face-sharing HfCu8Si6 octahedra. Cu(1) is bonded in a 12-coordinate geometry to two equivalent Hf(2), three equivalent Hf(1), three equivalent Cu(1), one Si(1), and three equivalent Si(2) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Hf(2), four equivalent Hf(1), two equivalent Cu(1), and one Si(1) atom. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to one Hf(2), two equivalent Hf(1), and six equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_Hf3(CuSi)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.890
_cell_length_b   6.322
_cell_length_c   7.457
_cell_angle_alpha   115.098
_cell_angle_beta   105.119
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   159.039
_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  0.876  0.876  0.751  1.0
  Hf  Hf1  1  0.124  0.124  0.249  1.0
  Hf  Hf2  1  0.000  0.500  0.000  1.0
  Cu  Cu3  1  0.330  0.523  0.660  1.0
  Cu  Cu4  1  0.670  0.863  0.339  1.0
  Cu  Cu5  1  0.330  0.137  0.661  1.0
  Cu  Cu6  1  0.670  0.477  0.340  1.0
  Si  Si7  1  0.500  0.808  1.000  1.0
  Si  Si8  1  0.500  0.192  0.000  1.0
  Si  Si9  1  0.785  0.284  0.569  1.0
  Si  Si10  1  0.215  0.716  0.431  1.0
[/CIF]
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