The material described by La3Pd4Si4 crystallizes in the orthorhombic Immm space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 14-coordinate geometry to four equivalent Pd(1), four equivalent Pd(2), two equivalent Si(2), and four equivalent Si(1) atoms. In the second La site, La(2) is bonded to four equivalent Pd(2) and eight equivalent Si(2) atoms to form a mixture of edge and face-sharing LaSi8Pd4 cuboctahedra. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 4-coordinate geometry to four equivalent La(1) and four equivalent Si(1) atoms. In the second Pd site, Pd(2) is bonded in a 9-coordinate geometry to two equivalent La(2), four equivalent La(1), one Si(1), and two equivalent Si(2) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to four equivalent La(1), one Pd(2), and four equivalent Pd(1) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to two equivalent La(1), four equivalent La(2), two equivalent Pd(2), and one Si(2) atom. is represented by the CIF file [CIF]
data_La3(SiPd)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.763
_cell_length_b   12.763
_cell_length_c   12.763
_cell_angle_alpha   160.864
_cell_angle_beta   160.580
_cell_angle_gamma   27.396
_symmetry_Int_Tables_number   1
_cell_volume   226.523
_cell_formula_units_Z   1
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
  La  La0  1  0.648  0.648  0.000  1.0
  La  La1  1  0.352  0.352  0.000  1.0
  La  La2  1  0.000  0.500  0.500  1.0
  Si  Si3  1  0.199  0.199  0.000  1.0
  Si  Si4  1  0.549  0.049  0.500  1.0
  Si  Si5  1  0.451  0.951  0.500  1.0
  Si  Si6  1  0.801  0.801  0.000  1.0
  Pd  Pd7  1  0.752  0.252  0.500  1.0
  Pd  Pd8  1  0.903  0.903  0.000  1.0
  Pd  Pd9  1  0.097  0.097  0.000  1.0
  Pd  Pd10  1  0.248  0.748  0.500  1.0
[/CIF]
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The material described by La3Pd4Si4 crystallizes in the orthorhombic Immm space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 14-coordinate geometry to four equivalent Pd(1), four equivalent Pd(2), two equivalent Si(2), and four equivalent Si(1) atoms. In the second La site, La(2) is bonded to four equivalent Pd(2) and eight equivalent Si(2) atoms to form a mixture of edge and face-sharing LaSi8Pd4 cuboctahedra. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 4-coordinate geometry to four equivalent La(1) and four equivalent Si(1) atoms. In the second Pd site, Pd(2) is bonded in a 9-coordinate geometry to two equivalent La(2), four equivalent La(1), one Si(1), and two equivalent Si(2) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to four equivalent La(1), one Pd(2), and four equivalent Pd(1) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to two equivalent La(1), four equivalent La(2), two equivalent Pd(2), and one Si(2) atom. is represented by the CIF file [CIF]
data_La3(SiPd)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.763
_cell_length_b   12.763
_cell_length_c   12.763
_cell_angle_alpha   160.864
_cell_angle_beta   160.580
_cell_angle_gamma   27.396
_symmetry_Int_Tables_number   1
_cell_volume   226.523
_cell_formula_units_Z   1
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
  La  La0  1  0.648  0.648  0.000  1.0
  La  La1  1  0.352  0.352  0.000  1.0
  La  La2  1  0.000  0.500  0.500  1.0
  Si  Si3  1  0.199  0.199  0.000  1.0
  Si  Si4  1  0.549  0.049  0.500  1.0
  Si  Si5  1  0.451  0.951  0.500  1.0
  Si  Si6  1  0.801  0.801  0.000  1.0
  Pd  Pd7  1  0.752  0.252  0.500  1.0
  Pd  Pd8  1  0.903  0.903  0.000  1.0
  Pd  Pd9  1  0.097  0.097  0.000  1.0
  Pd  Pd10  1  0.248  0.748  0.500  1.0
[/CIF]
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