The material structure described by Zr3Pd4P3 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 13-coordinate geometry to one Pd(4), two equivalent Pd(3), three equivalent Pd(1), three equivalent Pd(2), two equivalent P(2), and two equivalent P(3) atoms. In the second Zr site, Zr(2) is bonded in a 11-coordinate geometry to one Pd(3), two equivalent Pd(1), three equivalent Pd(4), two equivalent P(1), and three equivalent P(2) atoms. In the third Zr site, Zr(3) is bonded in a 11-coordinate geometry to one Pd(2), two equivalent Pd(4), three equivalent Pd(3), two equivalent P(3), and three equivalent P(1) atoms. There are four inequivalent Pd sites. In the first Pd site, Pd(3) is bonded to one Zr(2), two equivalent Zr(1), three equivalent Zr(3), one Pd(2), two equivalent Pd(1), one P(3), and two equivalent P(1) atoms to form distorted PdZr6P3Pd3 cuboctahedra that share corners with two equivalent Pd(1)Zr5P3Pd4 cuboctahedra, corners with three equivalent Pd(4)Zr6P4Pd2 cuboctahedra, edges with two equivalent Pd(3)Zr6P3Pd3 cuboctahedra, edges with two equivalent Pd(4)Zr6P4Pd2 cuboctahedra, faces with two equivalent Pd(3)Zr6P3Pd3 cuboctahedra, faces with three equivalent Pd(1)Zr5P3Pd4 cuboctahedra, and faces with three equivalent Pd(4)Zr6P4Pd2 cuboctahedra. In the second Pd site, Pd(4) is bonded to one Zr(1), two equivalent Zr(3), three equivalent Zr(2), two equivalent Pd(2), one P(1), one P(3), and two equivalent P(2) atoms to form distorted PdZr6P4Pd2 cuboctahedra that share corners with three equivalent Pd(3)Zr6P3Pd3 cuboctahedra, corners with four equivalent Pd(1)Zr5P3Pd4 cuboctahedra, edges with two equivalent Pd(3)Zr6P3Pd3 cuboctahedra, edges with two equivalent Pd(4)Zr6P4Pd2 cuboctahedra, faces with two equivalent Pd(4)Zr6P4Pd2 cuboctahedra, faces with three equivalent Pd(3)Zr6P3Pd3 cuboctahedra, and faces with four equivalent Pd(1)Zr5P3Pd4 cuboctahedra. In the third Pd site, Pd(1) is bonded to two equivalent Zr(2), three equivalent Zr(1), two equivalent Pd(2), two equivalent Pd(3), one P(1), one P(2), and one P(3) atom to form distorted PdZr5P3Pd4 cuboctahedra that share corners with two equivalent Pd(3)Zr6P3Pd3 cuboctahedra, corners with four equivalent Pd(1)Zr5P3Pd4 cuboctahedra, corners with four equivalent Pd(4)Zr6P4Pd2 cuboctahedra, faces with two equivalent Pd(1)Zr5P3Pd4 cuboctahedra, faces with three equivalent Pd(3)Zr6P3Pd3 cuboctahedra, and faces with four equivalent Pd(4)Zr6P4Pd2 cuboctahedra. In the fourth Pd site, Pd(2) is bonded in a 12-coordinate geometry to one Zr(3), three equivalent Zr(1), one Pd(3), two equivalent Pd(1), two equivalent Pd(4), one P(2), and two equivalent P(3) atoms. There are three inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to two equivalent Zr(2), three equivalent Zr(3), one Pd(1), one Pd(4), and two equivalent Pd(3) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to two equivalent Zr(1), three equivalent Zr(2), one Pd(1), one Pd(2), and two equivalent Pd(4) atoms. In the third P site, P(3) is bonded in a 9-coordinate geometry to two equivalent Zr(1), two equivalent Zr(3), one Pd(1), one Pd(3), one Pd(4), and two equivalent Pd(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr3P3Pd4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.834
_cell_length_b   10.030
_cell_length_c   16.461
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   632.987
_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  0.024  0.261  1.0
  Zr  Zr1  1  0.750  0.976  0.739  1.0
  Zr  Zr2  1  0.750  0.524  0.239  1.0
  Zr  Zr3  1  0.250  0.476  0.761  1.0
  Zr  Zr4  1  0.250  0.883  0.451  1.0
  Zr  Zr5  1  0.750  0.117  0.549  1.0
  Zr  Zr6  1  0.750  0.383  0.049  1.0
  Zr  Zr7  1  0.250  0.617  0.951  1.0
  Zr  Zr8  1  0.250  0.589  0.561  1.0
  Zr  Zr9  1  0.750  0.411  0.439  1.0
  Zr  Zr10  1  0.750  0.089  0.939  1.0
  Zr  Zr11  1  0.250  0.911  0.061  1.0
  P  P12  1  0.250  0.181  0.045  1.0
  P  P13  1  0.750  0.819  0.955  1.0
  P  P14  1  0.750  0.681  0.455  1.0
  P  P15  1  0.250  0.319  0.545  1.0
  P  P16  1  0.250  0.537  0.114  1.0
  P  P17  1  0.750  0.463  0.886  1.0
  P  P18  1  0.750  0.037  0.386  1.0
  P  P19  1  0.250  0.963  0.614  1.0
  P  P20  1  0.250  0.389  0.323  1.0
  P  P21  1  0.750  0.611  0.677  1.0
  P  P22  1  0.750  0.889  0.177  1.0
  P  P23  1  0.250  0.111  0.823  1.0
  Pd  Pd24  1  0.250  0.311  0.176  1.0
  Pd  Pd25  1  0.750  0.689  0.824  1.0
  Pd  Pd26  1  0.750  0.811  0.324  1.0
  Pd  Pd27  1  0.250  0.189  0.676  1.0
  Pd  Pd28  1  0.250  0.735  0.206  1.0
  Pd  Pd29  1  0.750  0.265  0.794  1.0
  Pd  Pd30  1  0.750  0.235  0.294  1.0
  Pd  Pd31  1  0.250  0.765  0.706  1.0
  Pd  Pd32  1  0.250  0.617  0.372  1.0
  Pd  Pd33  1  0.750  0.383  0.628  1.0
  Pd  Pd34  1  0.750  0.117  0.128  1.0
  Pd  Pd35  1  0.250  0.883  0.872  1.0
  Pd  Pd36  1  0.250  0.183  0.419  1.0
  Pd  Pd37  1  0.750  0.817  0.581  1.0
  Pd  Pd38  1  0.750  0.683  0.081  1.0
  Pd  Pd39  1  0.250  0.317  0.919  1.0
[/CIF]
.
The material structure described by Zr3Pd4P3 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 13-coordinate geometry to one Pd(4), two equivalent Pd(3), three equivalent Pd(1), three equivalent Pd(2), two equivalent P(2), and two equivalent P(3) atoms. In the second Zr site, Zr(2) is bonded in a 11-coordinate geometry to one Pd(3), two equivalent Pd(1), three equivalent Pd(4), two equivalent P(1), and three equivalent P(2) atoms. In the third Zr site, Zr(3) is bonded in a 11-coordinate geometry to one Pd(2), two equivalent Pd(4), three equivalent Pd(3), two equivalent P(3), and three equivalent P(1) atoms. There are four inequivalent Pd sites. In the first Pd site, Pd(3) is bonded to one Zr(2), two equivalent Zr(1), three equivalent Zr(3), one Pd(2), two equivalent Pd(1), one P(3), and two equivalent P(1) atoms to form distorted PdZr6P3Pd3 cuboctahedra that share corners with two equivalent Pd(1)Zr5P3Pd4 cuboctahedra, corners with three equivalent Pd(4)Zr6P4Pd2 cuboctahedra, edges with two equivalent Pd(3)Zr6P3Pd3 cuboctahedra, edges with two equivalent Pd(4)Zr6P4Pd2 cuboctahedra, faces with two equivalent Pd(3)Zr6P3Pd3 cuboctahedra, faces with three equivalent Pd(1)Zr5P3Pd4 cuboctahedra, and faces with three equivalent Pd(4)Zr6P4Pd2 cuboctahedra. In the second Pd site, Pd(4) is bonded to one Zr(1), two equivalent Zr(3), three equivalent Zr(2), two equivalent Pd(2), one P(1), one P(3), and two equivalent P(2) atoms to form distorted PdZr6P4Pd2 cuboctahedra that share corners with three equivalent Pd(3)Zr6P3Pd3 cuboctahedra, corners with four equivalent Pd(1)Zr5P3Pd4 cuboctahedra, edges with two equivalent Pd(3)Zr6P3Pd3 cuboctahedra, edges with two equivalent Pd(4)Zr6P4Pd2 cuboctahedra, faces with two equivalent Pd(4)Zr6P4Pd2 cuboctahedra, faces with three equivalent Pd(3)Zr6P3Pd3 cuboctahedra, and faces with four equivalent Pd(1)Zr5P3Pd4 cuboctahedra. In the third Pd site, Pd(1) is bonded to two equivalent Zr(2), three equivalent Zr(1), two equivalent Pd(2), two equivalent Pd(3), one P(1), one P(2), and one P(3) atom to form distorted PdZr5P3Pd4 cuboctahedra that share corners with two equivalent Pd(3)Zr6P3Pd3 cuboctahedra, corners with four equivalent Pd(1)Zr5P3Pd4 cuboctahedra, corners with four equivalent Pd(4)Zr6P4Pd2 cuboctahedra, faces with two equivalent Pd(1)Zr5P3Pd4 cuboctahedra, faces with three equivalent Pd(3)Zr6P3Pd3 cuboctahedra, and faces with four equivalent Pd(4)Zr6P4Pd2 cuboctahedra. In the fourth Pd site, Pd(2) is bonded in a 12-coordinate geometry to one Zr(3), three equivalent Zr(1), one Pd(3), two equivalent Pd(1), two equivalent Pd(4), one P(2), and two equivalent P(3) atoms. There are three inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to two equivalent Zr(2), three equivalent Zr(3), one Pd(1), one Pd(4), and two equivalent Pd(3) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to two equivalent Zr(1), three equivalent Zr(2), one Pd(1), one Pd(2), and two equivalent Pd(4) atoms. In the third P site, P(3) is bonded in a 9-coordinate geometry to two equivalent Zr(1), two equivalent Zr(3), one Pd(1), one Pd(3), one Pd(4), and two equivalent Pd(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr3P3Pd4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.834
_cell_length_b   10.030
_cell_length_c   16.461
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   632.987
_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  0.024  0.261  1.0
  Zr  Zr1  1  0.750  0.976  0.739  1.0
  Zr  Zr2  1  0.750  0.524  0.239  1.0
  Zr  Zr3  1  0.250  0.476  0.761  1.0
  Zr  Zr4  1  0.250  0.883  0.451  1.0
  Zr  Zr5  1  0.750  0.117  0.549  1.0
  Zr  Zr6  1  0.750  0.383  0.049  1.0
  Zr  Zr7  1  0.250  0.617  0.951  1.0
  Zr  Zr8  1  0.250  0.589  0.561  1.0
  Zr  Zr9  1  0.750  0.411  0.439  1.0
  Zr  Zr10  1  0.750  0.089  0.939  1.0
  Zr  Zr11  1  0.250  0.911  0.061  1.0
  P  P12  1  0.250  0.181  0.045  1.0
  P  P13  1  0.750  0.819  0.955  1.0
  P  P14  1  0.750  0.681  0.455  1.0
  P  P15  1  0.250  0.319  0.545  1.0
  P  P16  1  0.250  0.537  0.114  1.0
  P  P17  1  0.750  0.463  0.886  1.0
  P  P18  1  0.750  0.037  0.386  1.0
  P  P19  1  0.250  0.963  0.614  1.0
  P  P20  1  0.250  0.389  0.323  1.0
  P  P21  1  0.750  0.611  0.677  1.0
  P  P22  1  0.750  0.889  0.177  1.0
  P  P23  1  0.250  0.111  0.823  1.0
  Pd  Pd24  1  0.250  0.311  0.176  1.0
  Pd  Pd25  1  0.750  0.689  0.824  1.0
  Pd  Pd26  1  0.750  0.811  0.324  1.0
  Pd  Pd27  1  0.250  0.189  0.676  1.0
  Pd  Pd28  1  0.250  0.735  0.206  1.0
  Pd  Pd29  1  0.750  0.265  0.794  1.0
  Pd  Pd30  1  0.750  0.235  0.294  1.0
  Pd  Pd31  1  0.250  0.765  0.706  1.0
  Pd  Pd32  1  0.250  0.617  0.372  1.0
  Pd  Pd33  1  0.750  0.383  0.628  1.0
  Pd  Pd34  1  0.750  0.117  0.128  1.0
  Pd  Pd35  1  0.250  0.883  0.872  1.0
  Pd  Pd36  1  0.250  0.183  0.419  1.0
  Pd  Pd37  1  0.750  0.817  0.581  1.0
  Pd  Pd38  1  0.750  0.683  0.081  1.0
  Pd  Pd39  1  0.250  0.317  0.919  1.0
[/CIF]
.