The material structure described by Zr10Al6O crystallizes in the trigonal P-31m space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted single-bond geometry to five equivalent Al(1) and one O(1) atom. In the second Zr site, Zr(2) is bonded in a 8-coordinate geometry to two equivalent Zr(3) and six equivalent Al(1) atoms. In the third Zr site, Zr(3) is bonded in a 8-coordinate geometry to two equivalent Zr(2) and six equivalent Al(1) atoms. Al(1) is bonded in a 9-coordinate geometry to two equivalent Zr(2), two equivalent Zr(3), and five equivalent Zr(1) atoms. O(1) is bonded in an octahedral geometry to six equivalent Zr(1) atoms. is represented by the CIF card [CIF]
data_Zr10Al6O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.282
_cell_length_b   8.282
_cell_length_c   5.587
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   331.930
_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  0.000  0.767  0.252  1.0
  Zr  Zr1  1  0.233  0.233  0.252  1.0
  Zr  Zr2  1  0.767  0.000  0.252  1.0
  Zr  Zr3  1  0.000  0.233  0.748  1.0
  Zr  Zr4  1  0.767  0.767  0.748  1.0
  Zr  Zr5  1  0.233  0.000  0.748  1.0
  Zr  Zr6  1  0.333  0.667  0.500  1.0
  Zr  Zr7  1  0.667  0.333  0.500  1.0
  Zr  Zr8  1  0.667  0.333  0.000  1.0
  Zr  Zr9  1  0.333  0.667  0.000  1.0
  Al  Al10  1  0.000  0.398  0.247  1.0
  Al  Al11  1  0.602  0.602  0.247  1.0
  Al  Al12  1  0.398  0.000  0.247  1.0
  Al  Al13  1  0.000  0.602  0.753  1.0
  Al  Al14  1  0.398  0.398  0.753  1.0
  Al  Al15  1  0.602  0.000  0.753  1.0
  O  O16  1  0.000  0.000  0.500  1.0
[/CIF]
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The material structure described by Zr10Al6O crystallizes in the trigonal P-31m space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted single-bond geometry to five equivalent Al(1) and one O(1) atom. In the second Zr site, Zr(2) is bonded in a 8-coordinate geometry to two equivalent Zr(3) and six equivalent Al(1) atoms. In the third Zr site, Zr(3) is bonded in a 8-coordinate geometry to two equivalent Zr(2) and six equivalent Al(1) atoms. Al(1) is bonded in a 9-coordinate geometry to two equivalent Zr(2), two equivalent Zr(3), and five equivalent Zr(1) atoms. O(1) is bonded in an octahedral geometry to six equivalent Zr(1) atoms. is represented by the CIF card [CIF]
data_Zr10Al6O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.282
_cell_length_b   8.282
_cell_length_c   5.587
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   331.930
_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  0.000  0.767  0.252  1.0
  Zr  Zr1  1  0.233  0.233  0.252  1.0
  Zr  Zr2  1  0.767  0.000  0.252  1.0
  Zr  Zr3  1  0.000  0.233  0.748  1.0
  Zr  Zr4  1  0.767  0.767  0.748  1.0
  Zr  Zr5  1  0.233  0.000  0.748  1.0
  Zr  Zr6  1  0.333  0.667  0.500  1.0
  Zr  Zr7  1  0.667  0.333  0.500  1.0
  Zr  Zr8  1  0.667  0.333  0.000  1.0
  Zr  Zr9  1  0.333  0.667  0.000  1.0
  Al  Al10  1  0.000  0.398  0.247  1.0
  Al  Al11  1  0.602  0.602  0.247  1.0
  Al  Al12  1  0.398  0.000  0.247  1.0
  Al  Al13  1  0.000  0.602  0.753  1.0
  Al  Al14  1  0.398  0.398  0.753  1.0
  Al  Al15  1  0.602  0.000  0.753  1.0
  O  O16  1  0.000  0.000  0.500  1.0
[/CIF]
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