The structure described by Zr3Cu4Si4 crystallizes in the orthorhombic Immm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(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 Zr site, Zr(2) is bonded to two equivalent Si(2) and four equivalent Si(1) atoms to form distorted edge-sharing ZrSi6 octahedra. Cu(1) is bonded in a 8-coordinate geometry to three equivalent Zr(1), one 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 Zr(2), four equivalent Zr(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 Zr(2), two equivalent Zr(1), and six equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_Zr3(CuSi)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.928
_cell_length_b   6.362
_cell_length_c   7.526
_cell_angle_alpha   115.003
_cell_angle_beta   105.096
_cell_angle_gamma   90.002
_symmetry_Int_Tables_number   1
_cell_volume   163.259
_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
  Zr  Zr0  1  0.875  0.875  0.750  1.0
  Zr  Zr1  1  0.125  0.125  0.250  1.0
  Zr  Zr2  1  0.000  0.500  0.000  1.0
  Cu  Cu3  1  0.331  0.523  0.661  1.0
  Cu  Cu4  1  0.669  0.861  0.338  1.0
  Cu  Cu5  1  0.331  0.139  0.662  1.0
  Cu  Cu6  1  0.669  0.477  0.339  1.0
  Si  Si7  1  0.500  0.809  1.000  1.0
  Si  Si8  1  0.500  0.191  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 structure described by Zr3Cu4Si4 crystallizes in the orthorhombic Immm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(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 Zr site, Zr(2) is bonded to two equivalent Si(2) and four equivalent Si(1) atoms to form distorted edge-sharing ZrSi6 octahedra. Cu(1) is bonded in a 8-coordinate geometry to three equivalent Zr(1), one 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 Zr(2), four equivalent Zr(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 Zr(2), two equivalent Zr(1), and six equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_Zr3(CuSi)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.928
_cell_length_b   6.362
_cell_length_c   7.526
_cell_angle_alpha   115.003
_cell_angle_beta   105.096
_cell_angle_gamma   90.002
_symmetry_Int_Tables_number   1
_cell_volume   163.259
_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
  Zr  Zr0  1  0.875  0.875  0.750  1.0
  Zr  Zr1  1  0.125  0.125  0.250  1.0
  Zr  Zr2  1  0.000  0.500  0.000  1.0
  Cu  Cu3  1  0.331  0.523  0.661  1.0
  Cu  Cu4  1  0.669  0.861  0.338  1.0
  Cu  Cu5  1  0.331  0.139  0.662  1.0
  Cu  Cu6  1  0.669  0.477  0.339  1.0
  Si  Si7  1  0.500  0.809  1.000  1.0
  Si  Si8  1  0.500  0.191  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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