The material described by Zr3Pd4 is delta Molybdenum Boride-like structured and crystallizes in the trigonal R-3 space group. Zr(1) is bonded in a 9-coordinate geometry to one Pd(2), one Pd(3), and seven equivalent Pd(1) atoms. There are three inequivalent Pd sites. In the first Pd site, Pd(2) is bonded in a 6-coordinate geometry to six equivalent Zr(1) atoms. In the second Pd site, Pd(1) is bonded in a 7-coordinate geometry to seven equivalent Zr(1) atoms. In the third Pd site, Pd(3) is bonded in a 6-coordinate geometry to six equivalent Zr(1) atoms. is represented by the CIF card [CIF]
data_Zr3Pd4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.484
_cell_length_b   7.484
_cell_length_c   7.484
_cell_angle_alpha   114.080
_cell_angle_beta   114.080
_cell_angle_gamma   114.080
_symmetry_Int_Tables_number   1
_cell_volume   253.142
_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  0.266  0.397  0.007  1.0
  Zr  Zr1  1  0.397  0.007  0.266  1.0
  Zr  Zr2  1  0.007  0.266  0.397  1.0
  Zr  Zr3  1  0.734  0.603  0.993  1.0
  Zr  Zr4  1  0.603  0.993  0.734  1.0
  Zr  Zr5  1  0.993  0.734  0.603  1.0
  Pd  Pd6  1  0.923  0.439  0.762  1.0
  Pd  Pd7  1  0.762  0.923  0.439  1.0
  Pd  Pd8  1  0.439  0.762  0.923  1.0
  Pd  Pd9  1  0.238  0.077  0.561  1.0
  Pd  Pd10  1  0.077  0.561  0.238  1.0
  Pd  Pd11  1  0.561  0.238  0.077  1.0
  Pd  Pd12  1  0.500  0.500  0.500  1.0
  Pd  Pd13  1  0.000  0.000  0.000  1.0
[/CIF]
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The material described by Zr3Pd4 is delta Molybdenum Boride-like structured and crystallizes in the trigonal R-3 space group. Zr(1) is bonded in a 9-coordinate geometry to one Pd(2), one Pd(3), and seven equivalent Pd(1) atoms. There are three inequivalent Pd sites. In the first Pd site, Pd(2) is bonded in a 6-coordinate geometry to six equivalent Zr(1) atoms. In the second Pd site, Pd(1) is bonded in a 7-coordinate geometry to seven equivalent Zr(1) atoms. In the third Pd site, Pd(3) is bonded in a 6-coordinate geometry to six equivalent Zr(1) atoms. is represented by the CIF card [CIF]
data_Zr3Pd4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.484
_cell_length_b   7.484
_cell_length_c   7.484
_cell_angle_alpha   114.080
_cell_angle_beta   114.080
_cell_angle_gamma   114.080
_symmetry_Int_Tables_number   1
_cell_volume   253.142
_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  0.266  0.397  0.007  1.0
  Zr  Zr1  1  0.397  0.007  0.266  1.0
  Zr  Zr2  1  0.007  0.266  0.397  1.0
  Zr  Zr3  1  0.734  0.603  0.993  1.0
  Zr  Zr4  1  0.603  0.993  0.734  1.0
  Zr  Zr5  1  0.993  0.734  0.603  1.0
  Pd  Pd6  1  0.923  0.439  0.762  1.0
  Pd  Pd7  1  0.762  0.923  0.439  1.0
  Pd  Pd8  1  0.439  0.762  0.923  1.0
  Pd  Pd9  1  0.238  0.077  0.561  1.0
  Pd  Pd10  1  0.077  0.561  0.238  1.0
  Pd  Pd11  1  0.561  0.238  0.077  1.0
  Pd  Pd12  1  0.500  0.500  0.500  1.0
  Pd  Pd13  1  0.000  0.000  0.000  1.0
[/CIF]
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