The compound described by Zr10(GaSb)3 crystallizes in the hexagonal P-62m 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 Ga(1) and three equivalent Sb(1) atoms. In the second Zr site, Zr(2) is bonded in a 5-coordinate geometry to three equivalent Ga(1) and two equivalent Sb(1) atoms. In the third Zr site, Zr(3) is bonded in a 5-coordinate geometry to two equivalent Ga(1) and three equivalent Sb(1) atoms. Ga(1) is bonded in a 9-coordinate geometry to two equivalent Zr(3), three equivalent Zr(2), and four equivalent Zr(1) atoms. Sb(1) is bonded in a 9-coordinate geometry to two equivalent Zr(2), three equivalent Zr(3), and four equivalent Zr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr10(GaSb)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.717
_cell_length_b   8.317
_cell_length_c   8.317
_cell_angle_alpha   60.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   342.491
_cell_formula_units_Z   1
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  0.508  0.333  0.333  1.0
  Zr  Zr1  1  0.508  0.667  0.667  1.0
  Zr  Zr2  1  0.992  0.667  0.667  1.0
  Zr  Zr3  1  0.992  0.333  0.333  1.0
  Zr  Zr4  1  0.750  0.252  0.748  1.0
  Zr  Zr5  1  0.750  0.748  0.000  1.0
  Zr  Zr6  1  0.750  1.000  0.252  1.0
  Zr  Zr7  1  0.250  0.753  0.247  1.0
  Zr  Zr8  1  0.250  0.247  1.000  1.0
  Zr  Zr9  1  0.250  0.000  0.753  1.0
  Ga  Ga10  1  0.750  0.613  0.387  1.0
  Ga  Ga11  1  0.750  0.387  0.000  1.0
  Ga  Ga12  1  0.750  0.000  0.613  1.0
  Sb  Sb13  1  0.250  0.395  0.605  1.0
  Sb  Sb14  1  0.250  0.605  1.000  1.0
  Sb  Sb15  1  0.250  1.000  0.395  1.0
[/CIF]
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The compound described by Zr10(GaSb)3 crystallizes in the hexagonal P-62m 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 Ga(1) and three equivalent Sb(1) atoms. In the second Zr site, Zr(2) is bonded in a 5-coordinate geometry to three equivalent Ga(1) and two equivalent Sb(1) atoms. In the third Zr site, Zr(3) is bonded in a 5-coordinate geometry to two equivalent Ga(1) and three equivalent Sb(1) atoms. Ga(1) is bonded in a 9-coordinate geometry to two equivalent Zr(3), three equivalent Zr(2), and four equivalent Zr(1) atoms. Sb(1) is bonded in a 9-coordinate geometry to two equivalent Zr(2), three equivalent Zr(3), and four equivalent Zr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr10(GaSb)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.717
_cell_length_b   8.317
_cell_length_c   8.317
_cell_angle_alpha   60.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   342.491
_cell_formula_units_Z   1
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  0.508  0.333  0.333  1.0
  Zr  Zr1  1  0.508  0.667  0.667  1.0
  Zr  Zr2  1  0.992  0.667  0.667  1.0
  Zr  Zr3  1  0.992  0.333  0.333  1.0
  Zr  Zr4  1  0.750  0.252  0.748  1.0
  Zr  Zr5  1  0.750  0.748  0.000  1.0
  Zr  Zr6  1  0.750  1.000  0.252  1.0
  Zr  Zr7  1  0.250  0.753  0.247  1.0
  Zr  Zr8  1  0.250  0.247  1.000  1.0
  Zr  Zr9  1  0.250  0.000  0.753  1.0
  Ga  Ga10  1  0.750  0.613  0.387  1.0
  Ga  Ga11  1  0.750  0.387  0.000  1.0
  Ga  Ga12  1  0.750  0.000  0.613  1.0
  Sb  Sb13  1  0.250  0.395  0.605  1.0
  Sb  Sb14  1  0.250  0.605  1.000  1.0
  Sb  Sb15  1  0.250  1.000  0.395  1.0
[/CIF]
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