The crystal structure described by PdZrAl crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 12-coordinate geometry to three equivalent Zr(2), one Pd(3), two equivalent Pd(1), two equivalent Pd(2), three equivalent Al(1), and four equivalent Al(2) atoms. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(1), one Pd(1), two equivalent Pd(3), four equivalent Pd(2), two equivalent Al(2), and three equivalent Al(1) atoms. There are three inequivalent Pd sites. In the first Pd site, Pd(1) is bonded to two equivalent Zr(2), four equivalent Zr(1), two equivalent Al(1), and four equivalent Al(2) atoms to form distorted PdZr6Al6 cuboctahedra that share corners with two equivalent Pd(3)Zr6Al2Pd4 cuboctahedra, corners with four equivalent Pd(1)Zr6Al6 cuboctahedra, corners with four equivalent Al(1)Zr6Al2Pd4 cuboctahedra, corners with eight equivalent Pd(2)Zr6Al2Pd4 cuboctahedra, edges with two equivalent Pd(1)Zr6Al6 cuboctahedra, edges with four equivalent Pd(3)Zr6Al2Pd4 cuboctahedra, faces with four equivalent Pd(2)Zr6Al2Pd4 cuboctahedra, and faces with six equivalent Al(1)Zr6Al2Pd4 cuboctahedra. In the second Pd site, Pd(2) is bonded to two equivalent Zr(1), four equivalent Zr(2), two equivalent Pd(2), two equivalent Pd(3), and two equivalent Al(1) atoms to form distorted PdZr6Al2Pd4 cuboctahedra that share corners with four equivalent Pd(2)Zr6Al2Pd4 cuboctahedra, corners with four equivalent Pd(1)Zr6Al6 cuboctahedra, corners with four equivalent Al(1)Zr6Al2Pd4 cuboctahedra, edges with two equivalent Pd(2)Zr6Al2Pd4 cuboctahedra, faces with two equivalent Pd(1)Zr6Al6 cuboctahedra, faces with four equivalent Pd(2)Zr6Al2Pd4 cuboctahedra, faces with four equivalent Pd(3)Zr6Al2Pd4 cuboctahedra, and faces with six equivalent Al(1)Zr6Al2Pd4 cuboctahedra. In the third Pd site, Pd(3) is bonded to two equivalent Zr(1), four equivalent Zr(2), four equivalent Pd(2), and two equivalent Al(1) atoms to form distorted PdZr6Al2Pd4 cuboctahedra that share corners with two equivalent Pd(1)Zr6Al6 cuboctahedra, corners with four equivalent Pd(3)Zr6Al2Pd4 cuboctahedra, corners with four equivalent Al(1)Zr6Al2Pd4 cuboctahedra, edges with two equivalent Pd(3)Zr6Al2Pd4 cuboctahedra, edges with four equivalent Pd(1)Zr6Al6 cuboctahedra, faces with six equivalent Al(1)Zr6Al2Pd4 cuboctahedra, and faces with eight equivalent Pd(2)Zr6Al2Pd4 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to three equivalent Zr(1), three equivalent Zr(2), one Pd(1), one Pd(3), two equivalent Pd(2), and two equivalent Al(2) atoms to form distorted AlZr6Al2Pd4 cuboctahedra that share corners with two equivalent Pd(3)Zr6Al2Pd4 cuboctahedra, corners with two equivalent Pd(1)Zr6Al6 cuboctahedra, corners with four equivalent Pd(2)Zr6Al2Pd4 cuboctahedra, edges with six equivalent Al(1)Zr6Al2Pd4 cuboctahedra, faces with two equivalent Al(1)Zr6Al2Pd4 cuboctahedra, faces with three equivalent Pd(3)Zr6Al2Pd4 cuboctahedra, faces with three equivalent Pd(1)Zr6Al6 cuboctahedra, and faces with six equivalent Pd(2)Zr6Al2Pd4 cuboctahedra. In the second Al site, Al(2) is bonded in a 12-coordinate geometry to two equivalent Zr(2), four equivalent Zr(1), two equivalent Pd(1), two equivalent Al(1), and two equivalent Al(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrAlPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.331
_cell_length_b   5.331
_cell_length_c   8.466
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.168
_symmetry_Int_Tables_number   1
_cell_volume   210.118
_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  0.667  0.333  0.302  1.0
  Zr  Zr1  1  0.335  0.665  0.181  1.0
  Zr  Zr2  1  0.335  0.665  0.819  1.0
  Zr  Zr3  1  0.667  0.333  0.698  1.0
  Al  Al4  1  0.003  0.997  0.245  1.0
  Al  Al5  1  0.003  0.997  0.755  1.0
  Al  Al6  1  0.651  0.829  0.500  1.0
  Al  Al7  1  0.171  0.349  0.500  1.0
  Pd  Pd8  1  0.166  0.834  0.500  1.0
  Pd  Pd9  1  0.338  0.169  0.000  1.0
  Pd  Pd10  1  0.831  0.662  0.000  1.0
  Pd  Pd11  1  0.832  0.168  0.000  1.0
[/CIF]
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The crystal structure described by PdZrAl crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 12-coordinate geometry to three equivalent Zr(2), one Pd(3), two equivalent Pd(1), two equivalent Pd(2), three equivalent Al(1), and four equivalent Al(2) atoms. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(1), one Pd(1), two equivalent Pd(3), four equivalent Pd(2), two equivalent Al(2), and three equivalent Al(1) atoms. There are three inequivalent Pd sites. In the first Pd site, Pd(1) is bonded to two equivalent Zr(2), four equivalent Zr(1), two equivalent Al(1), and four equivalent Al(2) atoms to form distorted PdZr6Al6 cuboctahedra that share corners with two equivalent Pd(3)Zr6Al2Pd4 cuboctahedra, corners with four equivalent Pd(1)Zr6Al6 cuboctahedra, corners with four equivalent Al(1)Zr6Al2Pd4 cuboctahedra, corners with eight equivalent Pd(2)Zr6Al2Pd4 cuboctahedra, edges with two equivalent Pd(1)Zr6Al6 cuboctahedra, edges with four equivalent Pd(3)Zr6Al2Pd4 cuboctahedra, faces with four equivalent Pd(2)Zr6Al2Pd4 cuboctahedra, and faces with six equivalent Al(1)Zr6Al2Pd4 cuboctahedra. In the second Pd site, Pd(2) is bonded to two equivalent Zr(1), four equivalent Zr(2), two equivalent Pd(2), two equivalent Pd(3), and two equivalent Al(1) atoms to form distorted PdZr6Al2Pd4 cuboctahedra that share corners with four equivalent Pd(2)Zr6Al2Pd4 cuboctahedra, corners with four equivalent Pd(1)Zr6Al6 cuboctahedra, corners with four equivalent Al(1)Zr6Al2Pd4 cuboctahedra, edges with two equivalent Pd(2)Zr6Al2Pd4 cuboctahedra, faces with two equivalent Pd(1)Zr6Al6 cuboctahedra, faces with four equivalent Pd(2)Zr6Al2Pd4 cuboctahedra, faces with four equivalent Pd(3)Zr6Al2Pd4 cuboctahedra, and faces with six equivalent Al(1)Zr6Al2Pd4 cuboctahedra. In the third Pd site, Pd(3) is bonded to two equivalent Zr(1), four equivalent Zr(2), four equivalent Pd(2), and two equivalent Al(1) atoms to form distorted PdZr6Al2Pd4 cuboctahedra that share corners with two equivalent Pd(1)Zr6Al6 cuboctahedra, corners with four equivalent Pd(3)Zr6Al2Pd4 cuboctahedra, corners with four equivalent Al(1)Zr6Al2Pd4 cuboctahedra, edges with two equivalent Pd(3)Zr6Al2Pd4 cuboctahedra, edges with four equivalent Pd(1)Zr6Al6 cuboctahedra, faces with six equivalent Al(1)Zr6Al2Pd4 cuboctahedra, and faces with eight equivalent Pd(2)Zr6Al2Pd4 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to three equivalent Zr(1), three equivalent Zr(2), one Pd(1), one Pd(3), two equivalent Pd(2), and two equivalent Al(2) atoms to form distorted AlZr6Al2Pd4 cuboctahedra that share corners with two equivalent Pd(3)Zr6Al2Pd4 cuboctahedra, corners with two equivalent Pd(1)Zr6Al6 cuboctahedra, corners with four equivalent Pd(2)Zr6Al2Pd4 cuboctahedra, edges with six equivalent Al(1)Zr6Al2Pd4 cuboctahedra, faces with two equivalent Al(1)Zr6Al2Pd4 cuboctahedra, faces with three equivalent Pd(3)Zr6Al2Pd4 cuboctahedra, faces with three equivalent Pd(1)Zr6Al6 cuboctahedra, and faces with six equivalent Pd(2)Zr6Al2Pd4 cuboctahedra. In the second Al site, Al(2) is bonded in a 12-coordinate geometry to two equivalent Zr(2), four equivalent Zr(1), two equivalent Pd(1), two equivalent Al(1), and two equivalent Al(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrAlPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.331
_cell_length_b   5.331
_cell_length_c   8.466
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.168
_symmetry_Int_Tables_number   1
_cell_volume   210.118
_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  0.667  0.333  0.302  1.0
  Zr  Zr1  1  0.335  0.665  0.181  1.0
  Zr  Zr2  1  0.335  0.665  0.819  1.0
  Zr  Zr3  1  0.667  0.333  0.698  1.0
  Al  Al4  1  0.003  0.997  0.245  1.0
  Al  Al5  1  0.003  0.997  0.755  1.0
  Al  Al6  1  0.651  0.829  0.500  1.0
  Al  Al7  1  0.171  0.349  0.500  1.0
  Pd  Pd8  1  0.166  0.834  0.500  1.0
  Pd  Pd9  1  0.338  0.169  0.000  1.0
  Pd  Pd10  1  0.831  0.662  0.000  1.0
  Pd  Pd11  1  0.832  0.168  0.000  1.0
[/CIF]
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