The compound described by Y4ZrSi3 crystallizes in the trigonal P-31m space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 8-coordinate geometry to two equivalent Zr(1) and six equivalent Si(1) atoms. In the second Y site, Y(2) is bonded in a 5-coordinate geometry to five equivalent Si(1) atoms. Zr(1) is bonded in a 6-coordinate geometry to two equivalent Y(1) and six equivalent Si(1) atoms. Si(1) is bonded in a 9-coordinate geometry to two equivalent Y(1), five equivalent Y(2), and two equivalent Zr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Y4ZrSi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.369
_cell_length_b   8.369
_cell_length_c   6.200
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   376.104
_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
  Y  Y0  1  0.667  0.333  0.000  1.0
  Y  Y1  1  0.333  0.667  0.000  1.0
  Y  Y2  1  0.000  0.754  0.257  1.0
  Y  Y3  1  0.246  0.246  0.257  1.0
  Y  Y4  1  0.754  0.000  0.257  1.0
  Y  Y5  1  0.000  0.246  0.743  1.0
  Y  Y6  1  0.754  0.754  0.743  1.0
  Y  Y7  1  0.246  0.000  0.743  1.0
  Zr  Zr8  1  0.333  0.667  0.500  1.0
  Zr  Zr9  1  0.667  0.333  0.500  1.0
  Si  Si10  1  0.000  0.398  0.276  1.0
  Si  Si11  1  0.602  0.602  0.276  1.0
  Si  Si12  1  0.398  0.000  0.276  1.0
  Si  Si13  1  0.000  0.602  0.724  1.0
  Si  Si14  1  0.398  0.398  0.724  1.0
  Si  Si15  1  0.602  0.000  0.724  1.0
[/CIF]
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The compound described by Y4ZrSi3 crystallizes in the trigonal P-31m space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 8-coordinate geometry to two equivalent Zr(1) and six equivalent Si(1) atoms. In the second Y site, Y(2) is bonded in a 5-coordinate geometry to five equivalent Si(1) atoms. Zr(1) is bonded in a 6-coordinate geometry to two equivalent Y(1) and six equivalent Si(1) atoms. Si(1) is bonded in a 9-coordinate geometry to two equivalent Y(1), five equivalent Y(2), and two equivalent Zr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Y4ZrSi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.369
_cell_length_b   8.369
_cell_length_c   6.200
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   376.104
_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
  Y  Y0  1  0.667  0.333  0.000  1.0
  Y  Y1  1  0.333  0.667  0.000  1.0
  Y  Y2  1  0.000  0.754  0.257  1.0
  Y  Y3  1  0.246  0.246  0.257  1.0
  Y  Y4  1  0.754  0.000  0.257  1.0
  Y  Y5  1  0.000  0.246  0.743  1.0
  Y  Y6  1  0.754  0.754  0.743  1.0
  Y  Y7  1  0.246  0.000  0.743  1.0
  Zr  Zr8  1  0.333  0.667  0.500  1.0
  Zr  Zr9  1  0.667  0.333  0.500  1.0
  Si  Si10  1  0.000  0.398  0.276  1.0
  Si  Si11  1  0.602  0.602  0.276  1.0
  Si  Si12  1  0.398  0.000  0.276  1.0
  Si  Si13  1  0.000  0.602  0.724  1.0
  Si  Si14  1  0.398  0.398  0.724  1.0
  Si  Si15  1  0.602  0.000  0.724  1.0
[/CIF]
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