The material described by Zr5NiSb9 crystallizes in the tetragonal P4/n space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 9-coordinate geometry to one Sb(2), four equivalent Sb(1), and four equivalent Sb(3) atoms. In the second Zr site, Zr(2) is bonded in a 9-coordinate geometry to one Ni(1), one Sb(2), three equivalent Sb(1), and four equivalent Sb(3) atoms. Ni(1) is bonded in a 8-coordinate geometry to four equivalent Zr(2) and four equivalent Sb(1) atoms. There are three inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 8-coordinate geometry to one Zr(1), three equivalent Zr(2), one Ni(1), and three equivalent Sb(1) atoms. In the second Sb site, Sb(2) is bonded in a 5-coordinate geometry to one Zr(1) and four equivalent Zr(2) atoms. In the third Sb site, Sb(3) is bonded in a 5-coordinate geometry to one Zr(1) and four equivalent Zr(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr5NiSb9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.895
_cell_length_b   8.895
_cell_length_c   8.854
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   700.458
_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  0.000  0.256  1.0
  Zr  Zr1  1  0.000  0.500  0.744  1.0
  Zr  Zr2  1  0.296  0.603  0.266  1.0
  Zr  Zr3  1  0.704  0.397  0.266  1.0
  Zr  Zr4  1  0.796  0.103  0.734  1.0
  Zr  Zr5  1  0.204  0.897  0.734  1.0
  Zr  Zr6  1  0.397  0.296  0.734  1.0
  Zr  Zr7  1  0.603  0.704  0.734  1.0
  Zr  Zr8  1  0.897  0.796  0.266  1.0
  Zr  Zr9  1  0.103  0.204  0.266  1.0
  Ni  Ni10  1  0.500  0.500  0.000  1.0
  Ni  Ni11  1  0.000  0.000  0.000  1.0
  Sb  Sb12  1  0.773  0.584  0.999  1.0
  Sb  Sb13  1  0.227  0.416  0.999  1.0
  Sb  Sb14  1  0.273  0.084  0.001  1.0
  Sb  Sb15  1  0.727  0.916  0.001  1.0
  Sb  Sb16  1  0.416  0.773  0.001  1.0
  Sb  Sb17  1  0.584  0.227  0.001  1.0
  Sb  Sb18  1  0.916  0.273  0.999  1.0
  Sb  Sb19  1  0.084  0.727  0.999  1.0
  Sb  Sb20  1  0.000  0.500  0.393  1.0
  Sb  Sb21  1  0.500  0.000  0.607  1.0
  Sb  Sb22  1  0.198  0.902  0.385  1.0
  Sb  Sb23  1  0.802  0.098  0.385  1.0
  Sb  Sb24  1  0.698  0.402  0.615  1.0
  Sb  Sb25  1  0.302  0.598  0.615  1.0
  Sb  Sb26  1  0.098  0.198  0.615  1.0
  Sb  Sb27  1  0.902  0.802  0.615  1.0
  Sb  Sb28  1  0.598  0.698  0.385  1.0
  Sb  Sb29  1  0.402  0.302  0.385  1.0
[/CIF]
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The material described by Zr5NiSb9 crystallizes in the tetragonal P4/n space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 9-coordinate geometry to one Sb(2), four equivalent Sb(1), and four equivalent Sb(3) atoms. In the second Zr site, Zr(2) is bonded in a 9-coordinate geometry to one Ni(1), one Sb(2), three equivalent Sb(1), and four equivalent Sb(3) atoms. Ni(1) is bonded in a 8-coordinate geometry to four equivalent Zr(2) and four equivalent Sb(1) atoms. There are three inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 8-coordinate geometry to one Zr(1), three equivalent Zr(2), one Ni(1), and three equivalent Sb(1) atoms. In the second Sb site, Sb(2) is bonded in a 5-coordinate geometry to one Zr(1) and four equivalent Zr(2) atoms. In the third Sb site, Sb(3) is bonded in a 5-coordinate geometry to one Zr(1) and four equivalent Zr(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr5NiSb9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.895
_cell_length_b   8.895
_cell_length_c   8.854
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   700.458
_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  0.000  0.256  1.0
  Zr  Zr1  1  0.000  0.500  0.744  1.0
  Zr  Zr2  1  0.296  0.603  0.266  1.0
  Zr  Zr3  1  0.704  0.397  0.266  1.0
  Zr  Zr4  1  0.796  0.103  0.734  1.0
  Zr  Zr5  1  0.204  0.897  0.734  1.0
  Zr  Zr6  1  0.397  0.296  0.734  1.0
  Zr  Zr7  1  0.603  0.704  0.734  1.0
  Zr  Zr8  1  0.897  0.796  0.266  1.0
  Zr  Zr9  1  0.103  0.204  0.266  1.0
  Ni  Ni10  1  0.500  0.500  0.000  1.0
  Ni  Ni11  1  0.000  0.000  0.000  1.0
  Sb  Sb12  1  0.773  0.584  0.999  1.0
  Sb  Sb13  1  0.227  0.416  0.999  1.0
  Sb  Sb14  1  0.273  0.084  0.001  1.0
  Sb  Sb15  1  0.727  0.916  0.001  1.0
  Sb  Sb16  1  0.416  0.773  0.001  1.0
  Sb  Sb17  1  0.584  0.227  0.001  1.0
  Sb  Sb18  1  0.916  0.273  0.999  1.0
  Sb  Sb19  1  0.084  0.727  0.999  1.0
  Sb  Sb20  1  0.000  0.500  0.393  1.0
  Sb  Sb21  1  0.500  0.000  0.607  1.0
  Sb  Sb22  1  0.198  0.902  0.385  1.0
  Sb  Sb23  1  0.802  0.098  0.385  1.0
  Sb  Sb24  1  0.698  0.402  0.615  1.0
  Sb  Sb25  1  0.302  0.598  0.615  1.0
  Sb  Sb26  1  0.098  0.198  0.615  1.0
  Sb  Sb27  1  0.902  0.802  0.615  1.0
  Sb  Sb28  1  0.598  0.698  0.385  1.0
  Sb  Sb29  1  0.402  0.302  0.385  1.0
[/CIF]
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