The material described by Pd4AlP crystallizes in the monoclinic Pm space group. There are twelve inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 4-coordinate geometry to one Al(1), one Al(2), and two equivalent P(1) atoms. In the second Pd site, Pd(2) is bonded in a 4-coordinate geometry to one Al(3), one P(3), and two equivalent P(2) atoms. In the third Pd site, Pd(3) is bonded in a 4-coordinate geometry to one Al(2), one P(3), and two equivalent P(2) atoms. In the fourth Pd site, Pd(4) is bonded in a 4-coordinate geometry to one Al(1), one Al(3), and two equivalent P(1) atoms. In the fifth Pd site, Pd(5) is bonded in a 4-coordinate geometry to one Al(2), one P(3), and two equivalent P(1) atoms. In the sixth Pd site, Pd(6) is bonded in a 4-coordinate geometry to one Al(1), one Al(3), and two equivalent P(2) atoms. In the seventh Pd site, Pd(7) is bonded in a 2-coordinate geometry to two equivalent Al(3), one P(2), and two equivalent P(3) atoms. In the eighth Pd site, Pd(8) is bonded in a 4-coordinate geometry to two equivalent Al(1), two equivalent Al(2), and one P(1) atom. In the ninth Pd site, Pd(9) is bonded in a 2-coordinate geometry to two equivalent Al(2), one P(1), and two equivalent P(3) atoms. In the tenth Pd site, Pd(10) is bonded in a 4-coordinate geometry to two equivalent Al(1), two equivalent Al(3), and one P(2) atom. In the eleventh Pd site, Pd(11) is bonded in a 2-coordinate geometry to two equivalent Al(2), one P(2), and two equivalent P(3) atoms. In the twelfth Pd site, Pd(12) is bonded in a 4-coordinate geometry to two equivalent Al(1), two equivalent Al(3), and one P(1) atom. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded in a 9-coordinate geometry to one Pd(1), one Pd(4), one Pd(6), two equivalent Pd(10), two equivalent Pd(12), and two equivalent Pd(8) atoms. In the second Al site, Al(2) is bonded in a 9-coordinate geometry to one Pd(1), one Pd(3), one Pd(5), two equivalent Pd(11), two equivalent Pd(8), and two equivalent Pd(9) atoms. In the third Al site, Al(3) is bonded in a 9-coordinate geometry to one Pd(2), one Pd(4), one Pd(6), two equivalent Pd(10), two equivalent Pd(12), and two equivalent Pd(7) atoms. There are three inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to one Pd(12), one Pd(8), one Pd(9), two equivalent Pd(1), two equivalent Pd(4), and two equivalent Pd(5) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to one Pd(10), one Pd(11), one Pd(7), two equivalent Pd(2), two equivalent Pd(3), and two equivalent Pd(6) atoms. In the third P site, P(3) is bonded in a 9-coordinate geometry to one Pd(2), one Pd(3), one Pd(5), two equivalent Pd(11), two equivalent Pd(7), and two equivalent Pd(9) atoms. is represented by the CIF card [CIF]
data_AlPPd4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.413
_cell_length_b   6.632
_cell_length_c   11.422
_cell_angle_alpha   89.938
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   258.538
_cell_formula_units_Z   3
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
  Al  Al0  1  0.000  0.501  0.167  1.0
  Al  Al1  1  0.000  0.500  0.835  1.0
  Al  Al2  1  0.000  0.000  0.332  1.0
  P  P3  1  0.500  0.002  1.000  1.0
  P  P4  1  0.500  0.495  0.500  1.0
  P  P5  1  0.000  0.995  0.666  1.0
  Pd  Pd6  1  0.000  0.746  0.999  1.0
  Pd  Pd7  1  0.000  0.234  0.507  1.0
  Pd  Pd8  1  0.000  0.637  0.629  1.0
  Pd  Pd9  1  0.000  0.130  0.126  1.0
  Pd  Pd10  1  0.000  0.123  0.862  1.0
  Pd  Pd11  1  0.000  0.628  0.375  1.0
  Pd  Pd12  1  0.500  0.898  0.504  1.0
  Pd  Pd13  1  0.500  0.393  0.997  1.0
  Pd  Pd14  1  0.500  0.803  0.800  1.0
  Pd  Pd15  1  0.500  0.302  0.304  1.0
  Pd  Pd16  1  0.500  0.310  0.698  1.0
  Pd  Pd17  1  0.500  0.802  0.199  1.0
[/CIF]
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The material described by Pd4AlP crystallizes in the monoclinic Pm space group. There are twelve inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 4-coordinate geometry to one Al(1), one Al(2), and two equivalent P(1) atoms. In the second Pd site, Pd(2) is bonded in a 4-coordinate geometry to one Al(3), one P(3), and two equivalent P(2) atoms. In the third Pd site, Pd(3) is bonded in a 4-coordinate geometry to one Al(2), one P(3), and two equivalent P(2) atoms. In the fourth Pd site, Pd(4) is bonded in a 4-coordinate geometry to one Al(1), one Al(3), and two equivalent P(1) atoms. In the fifth Pd site, Pd(5) is bonded in a 4-coordinate geometry to one Al(2), one P(3), and two equivalent P(1) atoms. In the sixth Pd site, Pd(6) is bonded in a 4-coordinate geometry to one Al(1), one Al(3), and two equivalent P(2) atoms. In the seventh Pd site, Pd(7) is bonded in a 2-coordinate geometry to two equivalent Al(3), one P(2), and two equivalent P(3) atoms. In the eighth Pd site, Pd(8) is bonded in a 4-coordinate geometry to two equivalent Al(1), two equivalent Al(2), and one P(1) atom. In the ninth Pd site, Pd(9) is bonded in a 2-coordinate geometry to two equivalent Al(2), one P(1), and two equivalent P(3) atoms. In the tenth Pd site, Pd(10) is bonded in a 4-coordinate geometry to two equivalent Al(1), two equivalent Al(3), and one P(2) atom. In the eleventh Pd site, Pd(11) is bonded in a 2-coordinate geometry to two equivalent Al(2), one P(2), and two equivalent P(3) atoms. In the twelfth Pd site, Pd(12) is bonded in a 4-coordinate geometry to two equivalent Al(1), two equivalent Al(3), and one P(1) atom. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded in a 9-coordinate geometry to one Pd(1), one Pd(4), one Pd(6), two equivalent Pd(10), two equivalent Pd(12), and two equivalent Pd(8) atoms. In the second Al site, Al(2) is bonded in a 9-coordinate geometry to one Pd(1), one Pd(3), one Pd(5), two equivalent Pd(11), two equivalent Pd(8), and two equivalent Pd(9) atoms. In the third Al site, Al(3) is bonded in a 9-coordinate geometry to one Pd(2), one Pd(4), one Pd(6), two equivalent Pd(10), two equivalent Pd(12), and two equivalent Pd(7) atoms. There are three inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to one Pd(12), one Pd(8), one Pd(9), two equivalent Pd(1), two equivalent Pd(4), and two equivalent Pd(5) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to one Pd(10), one Pd(11), one Pd(7), two equivalent Pd(2), two equivalent Pd(3), and two equivalent Pd(6) atoms. In the third P site, P(3) is bonded in a 9-coordinate geometry to one Pd(2), one Pd(3), one Pd(5), two equivalent Pd(11), two equivalent Pd(7), and two equivalent Pd(9) atoms. is represented by the CIF card [CIF]
data_AlPPd4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.413
_cell_length_b   6.632
_cell_length_c   11.422
_cell_angle_alpha   89.938
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   258.538
_cell_formula_units_Z   3
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
  Al  Al0  1  0.000  0.501  0.167  1.0
  Al  Al1  1  0.000  0.500  0.835  1.0
  Al  Al2  1  0.000  0.000  0.332  1.0
  P  P3  1  0.500  0.002  1.000  1.0
  P  P4  1  0.500  0.495  0.500  1.0
  P  P5  1  0.000  0.995  0.666  1.0
  Pd  Pd6  1  0.000  0.746  0.999  1.0
  Pd  Pd7  1  0.000  0.234  0.507  1.0
  Pd  Pd8  1  0.000  0.637  0.629  1.0
  Pd  Pd9  1  0.000  0.130  0.126  1.0
  Pd  Pd10  1  0.000  0.123  0.862  1.0
  Pd  Pd11  1  0.000  0.628  0.375  1.0
  Pd  Pd12  1  0.500  0.898  0.504  1.0
  Pd  Pd13  1  0.500  0.393  0.997  1.0
  Pd  Pd14  1  0.500  0.803  0.800  1.0
  Pd  Pd15  1  0.500  0.302  0.304  1.0
  Pd  Pd16  1  0.500  0.310  0.698  1.0
  Pd  Pd17  1  0.500  0.802  0.199  1.0
[/CIF]
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