The compound described by Zr5Al3 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 6-coordinate geometry to two equivalent Zr(1) and four equivalent Al(2) atoms. In the second Zr site, Zr(2) is bonded in a 6-coordinate geometry to two equivalent Al(1) and four equivalent Al(2) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 10-coordinate geometry to eight equivalent Zr(2) and two equivalent Al(1) atoms. In the second Al site, Al(2) is bonded in a distorted q6 geometry to two equivalent Zr(1) and eight equivalent Zr(2) atoms. is represented by the CIF file [CIF]
data_Zr5Al3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.366
_cell_length_b   8.304
_cell_length_c   8.304
_cell_angle_alpha   84.020
_cell_angle_beta   71.158
_cell_angle_gamma   71.158
_symmetry_Int_Tables_number   1
_cell_volume   331.412
_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  0.250  0.500  0.500  1.0
  Zr  Zr1  1  0.750  0.500  0.500  1.0
  Zr  Zr2  1  0.078  0.141  0.702  1.0
  Zr  Zr3  1  0.780  0.298  0.141  1.0
  Zr  Zr4  1  0.220  0.702  0.859  1.0
  Zr  Zr5  1  0.922  0.859  0.298  1.0
  Zr  Zr6  1  0.280  0.141  0.298  1.0
  Zr  Zr7  1  0.720  0.859  0.702  1.0
  Zr  Zr8  1  0.422  0.298  0.859  1.0
  Zr  Zr9  1  0.578  0.702  0.141  1.0
  Al  Al10  1  0.250  0.000  0.000  1.0
  Al  Al11  1  0.750  0.000  0.000  1.0
  Al  Al12  1  0.164  0.500  0.173  1.0
  Al  Al13  1  0.336  0.827  0.500  1.0
  Al  Al14  1  0.664  0.173  0.500  1.0
  Al  Al15  1  0.836  0.500  0.827  1.0
[/CIF]
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The compound described by Zr5Al3 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 6-coordinate geometry to two equivalent Zr(1) and four equivalent Al(2) atoms. In the second Zr site, Zr(2) is bonded in a 6-coordinate geometry to two equivalent Al(1) and four equivalent Al(2) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 10-coordinate geometry to eight equivalent Zr(2) and two equivalent Al(1) atoms. In the second Al site, Al(2) is bonded in a distorted q6 geometry to two equivalent Zr(1) and eight equivalent Zr(2) atoms. is represented by the CIF file [CIF]
data_Zr5Al3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.366
_cell_length_b   8.304
_cell_length_c   8.304
_cell_angle_alpha   84.020
_cell_angle_beta   71.158
_cell_angle_gamma   71.158
_symmetry_Int_Tables_number   1
_cell_volume   331.412
_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  0.250  0.500  0.500  1.0
  Zr  Zr1  1  0.750  0.500  0.500  1.0
  Zr  Zr2  1  0.078  0.141  0.702  1.0
  Zr  Zr3  1  0.780  0.298  0.141  1.0
  Zr  Zr4  1  0.220  0.702  0.859  1.0
  Zr  Zr5  1  0.922  0.859  0.298  1.0
  Zr  Zr6  1  0.280  0.141  0.298  1.0
  Zr  Zr7  1  0.720  0.859  0.702  1.0
  Zr  Zr8  1  0.422  0.298  0.859  1.0
  Zr  Zr9  1  0.578  0.702  0.141  1.0
  Al  Al10  1  0.250  0.000  0.000  1.0
  Al  Al11  1  0.750  0.000  0.000  1.0
  Al  Al12  1  0.164  0.500  0.173  1.0
  Al  Al13  1  0.336  0.827  0.500  1.0
  Al  Al14  1  0.664  0.173  0.500  1.0
  Al  Al15  1  0.836  0.500  0.827  1.0
[/CIF]
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