The material structure described by Zr3Al2 crystallizes in the tetragonal P4_2/mnm space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted square co-planar geometry to four equivalent Al(1) atoms. In the second Zr site, Zr(3) is bonded in a 6-coordinate geometry to six equivalent Al(1) atoms. In the third Zr site, Zr(2) is bonded in a 6-coordinate geometry to six equivalent Al(1) atoms. Al(1) is bonded in a 10-coordinate geometry to two equivalent Zr(1), three equivalent Zr(2), three equivalent Zr(3), and two equivalent Al(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr3Al2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.983
_cell_length_b   7.654
_cell_length_c   7.654
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   409.061
_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  0.250  0.000  0.500  1.0
  Zr  Zr1  1  0.750  0.000  0.500  1.0
  Zr  Zr2  1  0.250  0.500  0.000  1.0
  Zr  Zr3  1  0.750  0.500  0.000  1.0
  Zr  Zr4  1  0.000  0.341  0.341  1.0
  Zr  Zr5  1  0.500  0.159  0.841  1.0
  Zr  Zr6  1  0.500  0.841  0.159  1.0
  Zr  Zr7  1  0.000  0.659  0.659  1.0
  Zr  Zr8  1  0.000  0.197  0.803  1.0
  Zr  Zr9  1  0.500  0.697  0.697  1.0
  Zr  Zr10  1  0.500  0.303  0.303  1.0
  Zr  Zr11  1  0.000  0.803  0.197  1.0
  Al  Al12  1  0.216  0.121  0.121  1.0
  Al  Al13  1  0.716  0.379  0.621  1.0
  Al  Al14  1  0.716  0.621  0.379  1.0
  Al  Al15  1  0.216  0.879  0.879  1.0
  Al  Al16  1  0.284  0.621  0.379  1.0
  Al  Al17  1  0.284  0.379  0.621  1.0
  Al  Al18  1  0.784  0.121  0.121  1.0
  Al  Al19  1  0.784  0.879  0.879  1.0
[/CIF]
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The material structure described by Zr3Al2 crystallizes in the tetragonal P4_2/mnm space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted square co-planar geometry to four equivalent Al(1) atoms. In the second Zr site, Zr(3) is bonded in a 6-coordinate geometry to six equivalent Al(1) atoms. In the third Zr site, Zr(2) is bonded in a 6-coordinate geometry to six equivalent Al(1) atoms. Al(1) is bonded in a 10-coordinate geometry to two equivalent Zr(1), three equivalent Zr(2), three equivalent Zr(3), and two equivalent Al(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr3Al2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.983
_cell_length_b   7.654
_cell_length_c   7.654
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   409.061
_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  0.250  0.000  0.500  1.0
  Zr  Zr1  1  0.750  0.000  0.500  1.0
  Zr  Zr2  1  0.250  0.500  0.000  1.0
  Zr  Zr3  1  0.750  0.500  0.000  1.0
  Zr  Zr4  1  0.000  0.341  0.341  1.0
  Zr  Zr5  1  0.500  0.159  0.841  1.0
  Zr  Zr6  1  0.500  0.841  0.159  1.0
  Zr  Zr7  1  0.000  0.659  0.659  1.0
  Zr  Zr8  1  0.000  0.197  0.803  1.0
  Zr  Zr9  1  0.500  0.697  0.697  1.0
  Zr  Zr10  1  0.500  0.303  0.303  1.0
  Zr  Zr11  1  0.000  0.803  0.197  1.0
  Al  Al12  1  0.216  0.121  0.121  1.0
  Al  Al13  1  0.716  0.379  0.621  1.0
  Al  Al14  1  0.716  0.621  0.379  1.0
  Al  Al15  1  0.216  0.879  0.879  1.0
  Al  Al16  1  0.284  0.621  0.379  1.0
  Al  Al17  1  0.284  0.379  0.621  1.0
  Al  Al18  1  0.784  0.121  0.121  1.0
  Al  Al19  1  0.784  0.879  0.879  1.0
[/CIF]
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