The material described by Zr3Si2 crystallizes in the tetragonal P4/mbm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 6-coordinate geometry to six equivalent Si(1) atoms. In the second Zr site, Zr(2) is bonded in a square co-planar geometry to four equivalent Si(1) atoms. Si(1) is bonded in a 9-coordinate geometry to two equivalent Zr(2), six equivalent Zr(1), and one Si(1) atom. is represented by the CIF card [CIF]
data_Zr3Si2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.714
_cell_length_b   7.103
_cell_length_c   7.103
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   187.356
_cell_formula_units_Z   2
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  0.500  0.174  0.674  1.0
  Zr  Zr1  1  0.500  0.826  0.326  1.0
  Zr  Zr2  1  0.500  0.326  0.174  1.0
  Zr  Zr3  1  0.500  0.674  0.826  1.0
  Zr  Zr4  1  0.000  0.000  0.000  1.0
  Zr  Zr5  1  0.000  0.500  0.500  1.0
  Si  Si6  1  0.000  0.622  0.122  1.0
  Si  Si7  1  0.000  0.378  0.878  1.0
  Si  Si8  1  0.000  0.878  0.622  1.0
  Si  Si9  1  0.000  0.122  0.378  1.0
[/CIF]
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The material described by Zr3Si2 crystallizes in the tetragonal P4/mbm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 6-coordinate geometry to six equivalent Si(1) atoms. In the second Zr site, Zr(2) is bonded in a square co-planar geometry to four equivalent Si(1) atoms. Si(1) is bonded in a 9-coordinate geometry to two equivalent Zr(2), six equivalent Zr(1), and one Si(1) atom. is represented by the CIF card [CIF]
data_Zr3Si2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.714
_cell_length_b   7.103
_cell_length_c   7.103
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   187.356
_cell_formula_units_Z   2
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  0.500  0.174  0.674  1.0
  Zr  Zr1  1  0.500  0.826  0.326  1.0
  Zr  Zr2  1  0.500  0.326  0.174  1.0
  Zr  Zr3  1  0.500  0.674  0.826  1.0
  Zr  Zr4  1  0.000  0.000  0.000  1.0
  Zr  Zr5  1  0.000  0.500  0.500  1.0
  Si  Si6  1  0.000  0.622  0.122  1.0
  Si  Si7  1  0.000  0.378  0.878  1.0
  Si  Si8  1  0.000  0.878  0.622  1.0
  Si  Si9  1  0.000  0.122  0.378  1.0
[/CIF]
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