The crystal structure described by Zr5Si4 crystallizes in the tetragonal P4_12_12 space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 6-coordinate geometry to three equivalent Si(1) and three equivalent Si(2) atoms. In the second Zr site, Zr(2) is bonded in a 7-coordinate geometry to three equivalent Si(1) and four equivalent Si(2) atoms. In the third Zr site, Zr(3) is bonded to two equivalent Si(2) and four equivalent Si(1) atoms to form corner-sharing ZrSi6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Zr(3), three equivalent Zr(1), three equivalent Zr(2), and one Si(2) atom. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to one Zr(3), three equivalent Zr(1), four equivalent Zr(2), and one Si(1) atom. is represented by the CIF card [CIF]
data_Zr5Si4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.143
_cell_length_b   7.143
_cell_length_c   13.050
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   665.833
_cell_formula_units_Z   4
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  0.355  0.501  0.377  1.0
  Zr  Zr1  1  0.855  0.999  0.373  1.0
  Zr  Zr2  1  0.001  0.145  0.127  1.0
  Zr  Zr3  1  0.999  0.855  0.627  1.0
  Zr  Zr4  1  0.645  0.499  0.877  1.0
  Zr  Zr5  1  0.501  0.355  0.623  1.0
  Zr  Zr6  1  0.499  0.645  0.123  1.0
  Zr  Zr7  1  0.145  0.001  0.873  1.0
  Zr  Zr8  1  0.999  0.649  0.036  1.0
  Zr  Zr9  1  0.001  0.351  0.536  1.0
  Zr  Zr10  1  0.649  0.999  0.964  1.0
  Zr  Zr11  1  0.149  0.501  0.786  1.0
  Zr  Zr12  1  0.851  0.499  0.286  1.0
  Zr  Zr13  1  0.501  0.149  0.214  1.0
  Zr  Zr14  1  0.499  0.851  0.714  1.0
  Zr  Zr15  1  0.351  0.001  0.464  1.0
  Zr  Zr16  1  0.676  0.676  0.500  1.0
  Zr  Zr17  1  0.824  0.176  0.750  1.0
  Zr  Zr18  1  0.176  0.824  0.250  1.0
  Zr  Zr19  1  0.324  0.324  0.000  1.0
  Si  Si20  1  0.052  0.700  0.438  1.0
  Si  Si21  1  0.948  0.300  0.938  1.0
  Si  Si22  1  0.700  0.052  0.562  1.0
  Si  Si23  1  0.200  0.448  0.188  1.0
  Si  Si24  1  0.800  0.552  0.688  1.0
  Si  Si25  1  0.448  0.200  0.812  1.0
  Si  Si26  1  0.552  0.800  0.312  1.0
  Si  Si27  1  0.300  0.948  0.062  1.0
  Si  Si28  1  0.853  0.794  0.822  1.0
  Si  Si29  1  0.147  0.206  0.322  1.0
  Si  Si30  1  0.794  0.853  0.178  1.0
  Si  Si31  1  0.294  0.647  0.572  1.0
  Si  Si32  1  0.706  0.353  0.072  1.0
  Si  Si33  1  0.647  0.294  0.428  1.0
  Si  Si34  1  0.353  0.706  0.928  1.0
  Si  Si35  1  0.206  0.147  0.678  1.0
[/CIF]
.
The crystal structure described by Zr5Si4 crystallizes in the tetragonal P4_12_12 space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 6-coordinate geometry to three equivalent Si(1) and three equivalent Si(2) atoms. In the second Zr site, Zr(2) is bonded in a 7-coordinate geometry to three equivalent Si(1) and four equivalent Si(2) atoms. In the third Zr site, Zr(3) is bonded to two equivalent Si(2) and four equivalent Si(1) atoms to form corner-sharing ZrSi6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Zr(3), three equivalent Zr(1), three equivalent Zr(2), and one Si(2) atom. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to one Zr(3), three equivalent Zr(1), four equivalent Zr(2), and one Si(1) atom. is represented by the CIF card [CIF]
data_Zr5Si4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.143
_cell_length_b   7.143
_cell_length_c   13.050
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   665.833
_cell_formula_units_Z   4
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  0.355  0.501  0.377  1.0
  Zr  Zr1  1  0.855  0.999  0.373  1.0
  Zr  Zr2  1  0.001  0.145  0.127  1.0
  Zr  Zr3  1  0.999  0.855  0.627  1.0
  Zr  Zr4  1  0.645  0.499  0.877  1.0
  Zr  Zr5  1  0.501  0.355  0.623  1.0
  Zr  Zr6  1  0.499  0.645  0.123  1.0
  Zr  Zr7  1  0.145  0.001  0.873  1.0
  Zr  Zr8  1  0.999  0.649  0.036  1.0
  Zr  Zr9  1  0.001  0.351  0.536  1.0
  Zr  Zr10  1  0.649  0.999  0.964  1.0
  Zr  Zr11  1  0.149  0.501  0.786  1.0
  Zr  Zr12  1  0.851  0.499  0.286  1.0
  Zr  Zr13  1  0.501  0.149  0.214  1.0
  Zr  Zr14  1  0.499  0.851  0.714  1.0
  Zr  Zr15  1  0.351  0.001  0.464  1.0
  Zr  Zr16  1  0.676  0.676  0.500  1.0
  Zr  Zr17  1  0.824  0.176  0.750  1.0
  Zr  Zr18  1  0.176  0.824  0.250  1.0
  Zr  Zr19  1  0.324  0.324  0.000  1.0
  Si  Si20  1  0.052  0.700  0.438  1.0
  Si  Si21  1  0.948  0.300  0.938  1.0
  Si  Si22  1  0.700  0.052  0.562  1.0
  Si  Si23  1  0.200  0.448  0.188  1.0
  Si  Si24  1  0.800  0.552  0.688  1.0
  Si  Si25  1  0.448  0.200  0.812  1.0
  Si  Si26  1  0.552  0.800  0.312  1.0
  Si  Si27  1  0.300  0.948  0.062  1.0
  Si  Si28  1  0.853  0.794  0.822  1.0
  Si  Si29  1  0.147  0.206  0.322  1.0
  Si  Si30  1  0.794  0.853  0.178  1.0
  Si  Si31  1  0.294  0.647  0.572  1.0
  Si  Si32  1  0.706  0.353  0.072  1.0
  Si  Si33  1  0.647  0.294  0.428  1.0
  Si  Si34  1  0.353  0.706  0.928  1.0
  Si  Si35  1  0.206  0.147  0.678  1.0
[/CIF]
.