The material described by Zr3Sb crystallizes in the tetragonal I-4 space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted water-like geometry to two equivalent Sb(1) atoms. In the second Zr site, Zr(3) is bonded in a 3-coordinate geometry to three equivalent Sb(1) atoms. In the third Zr site, Zr(2) is bonded in a 4-coordinate geometry to four equivalent Sb(1) atoms. Sb(1) is bonded in a 9-coordinate geometry to two equivalent Zr(1), three equivalent Zr(3), and four equivalent Zr(2) atoms. is represented by the CIF card [CIF]
data_Zr3Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.713
_cell_length_b   8.555
_cell_length_c   8.555
_cell_angle_alpha   83.598
_cell_angle_beta   70.493
_cell_angle_gamma   70.493
_symmetry_Int_Tables_number   1
_cell_volume   371.549
_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  0.896  0.974  0.814  1.0
  Zr  Zr1  1  0.683  0.026  0.186  1.0
  Zr  Zr2  1  0.130  0.186  0.974  1.0
  Zr  Zr3  1  0.291  0.814  0.026  1.0
  Zr  Zr4  1  0.616  0.383  0.332  1.0
  Zr  Zr5  1  0.332  0.617  0.668  1.0
  Zr  Zr6  1  0.000  0.668  0.383  1.0
  Zr  Zr7  1  0.051  0.332  0.617  1.0
  Zr  Zr8  1  0.022  0.032  0.399  1.0
  Zr  Zr9  1  0.453  0.968  0.601  1.0
  Zr  Zr10  1  0.946  0.601  0.032  1.0
  Zr  Zr11  1  0.579  0.399  0.968  1.0
  Sb  Sb12  1  0.182  0.326  0.254  1.0
  Sb  Sb13  1  0.761  0.674  0.746  1.0
  Sb  Sb14  1  0.493  0.746  0.326  1.0
  Sb  Sb15  1  0.565  0.254  0.674  1.0
[/CIF]
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The material described by Zr3Sb crystallizes in the tetragonal I-4 space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted water-like geometry to two equivalent Sb(1) atoms. In the second Zr site, Zr(3) is bonded in a 3-coordinate geometry to three equivalent Sb(1) atoms. In the third Zr site, Zr(2) is bonded in a 4-coordinate geometry to four equivalent Sb(1) atoms. Sb(1) is bonded in a 9-coordinate geometry to two equivalent Zr(1), three equivalent Zr(3), and four equivalent Zr(2) atoms. is represented by the CIF card [CIF]
data_Zr3Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.713
_cell_length_b   8.555
_cell_length_c   8.555
_cell_angle_alpha   83.598
_cell_angle_beta   70.493
_cell_angle_gamma   70.493
_symmetry_Int_Tables_number   1
_cell_volume   371.549
_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  0.896  0.974  0.814  1.0
  Zr  Zr1  1  0.683  0.026  0.186  1.0
  Zr  Zr2  1  0.130  0.186  0.974  1.0
  Zr  Zr3  1  0.291  0.814  0.026  1.0
  Zr  Zr4  1  0.616  0.383  0.332  1.0
  Zr  Zr5  1  0.332  0.617  0.668  1.0
  Zr  Zr6  1  0.000  0.668  0.383  1.0
  Zr  Zr7  1  0.051  0.332  0.617  1.0
  Zr  Zr8  1  0.022  0.032  0.399  1.0
  Zr  Zr9  1  0.453  0.968  0.601  1.0
  Zr  Zr10  1  0.946  0.601  0.032  1.0
  Zr  Zr11  1  0.579  0.399  0.968  1.0
  Sb  Sb12  1  0.182  0.326  0.254  1.0
  Sb  Sb13  1  0.761  0.674  0.746  1.0
  Sb  Sb14  1  0.493  0.746  0.326  1.0
  Sb  Sb15  1  0.565  0.254  0.674  1.0
[/CIF]
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