The material described by NpPd3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Np sites. In the first Np site, Np(1) is bonded to six equivalent Pd(1) and six equivalent Pd(2) atoms to form NpPd12 cuboctahedra that share corners with six equivalent Np(1)Pd12 cuboctahedra, edges with twelve equivalent Pd(2)Np4Pd8 cuboctahedra, faces with two equivalent Np(1)Pd12 cuboctahedra, faces with six equivalent Np(2)Pd12 cuboctahedra, and faces with six equivalent Pd(2)Np4Pd8 cuboctahedra. In the second Np site, Np(2) is bonded to six equivalent Pd(1) and six equivalent Pd(2) atoms to form NpPd12 cuboctahedra that share corners with twelve equivalent Np(2)Pd12 cuboctahedra, edges with twelve equivalent Pd(2)Np4Pd8 cuboctahedra, faces with six equivalent Np(1)Pd12 cuboctahedra, and faces with six equivalent Pd(2)Np4Pd8 cuboctahedra. There are two inequivalent Pd sites. In the first Pd site, Pd(2) is bonded to two equivalent Np(1), two equivalent Np(2), four equivalent Pd(1), and four equivalent Pd(2) atoms to form distorted PdNp4Pd8 cuboctahedra that share corners with twelve equivalent Pd(2)Np4Pd8 cuboctahedra, edges with four equivalent Np(1)Pd12 cuboctahedra, edges with four equivalent Np(2)Pd12 cuboctahedra, edges with eight equivalent Pd(2)Np4Pd8 cuboctahedra, faces with two equivalent Np(1)Pd12 cuboctahedra, faces with two equivalent Np(2)Pd12 cuboctahedra, and faces with four equivalent Pd(2)Np4Pd8 cuboctahedra. In the second Pd site, Pd(1) is bonded in a distorted square co-planar geometry to two equivalent Np(1), two equivalent Np(2), and four equivalent Pd(2) atoms. is represented by the CIF card [CIF]
data_NpPd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.853
_cell_length_b   5.855
_cell_length_c   9.580
_cell_angle_alpha   89.997
_cell_angle_beta   90.003
_cell_angle_gamma   120.011
_symmetry_Int_Tables_number   1
_cell_volume   284.296
_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
  Np  Np0  1  0.000  0.000  0.500  1.0
  Np  Np1  1  1.000  1.000  0.000  1.0
  Np  Np2  1  0.667  0.333  0.750  1.0
  Np  Np3  1  0.333  0.667  0.250  1.0
  Pd  Pd4  1  0.499  1.000  0.500  1.0
  Pd  Pd5  1  0.499  0.500  0.500  1.0
  Pd  Pd6  1  0.000  0.500  0.500  1.0
  Pd  Pd7  1  0.501  0.000  1.000  1.0
  Pd  Pd8  1  0.500  0.500  1.000  1.0
  Pd  Pd9  1  1.000  0.500  1.000  1.0
  Pd  Pd10  1  0.174  0.826  0.750  1.0
  Pd  Pd11  1  0.652  0.826  0.750  1.0
  Pd  Pd12  1  0.174  0.348  0.750  1.0
  Pd  Pd13  1  0.826  0.174  0.250  1.0
  Pd  Pd14  1  0.348  0.174  0.250  1.0
  Pd  Pd15  1  0.826  0.652  0.250  1.0
[/CIF]
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The material described by NpPd3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Np sites. In the first Np site, Np(1) is bonded to six equivalent Pd(1) and six equivalent Pd(2) atoms to form NpPd12 cuboctahedra that share corners with six equivalent Np(1)Pd12 cuboctahedra, edges with twelve equivalent Pd(2)Np4Pd8 cuboctahedra, faces with two equivalent Np(1)Pd12 cuboctahedra, faces with six equivalent Np(2)Pd12 cuboctahedra, and faces with six equivalent Pd(2)Np4Pd8 cuboctahedra. In the second Np site, Np(2) is bonded to six equivalent Pd(1) and six equivalent Pd(2) atoms to form NpPd12 cuboctahedra that share corners with twelve equivalent Np(2)Pd12 cuboctahedra, edges with twelve equivalent Pd(2)Np4Pd8 cuboctahedra, faces with six equivalent Np(1)Pd12 cuboctahedra, and faces with six equivalent Pd(2)Np4Pd8 cuboctahedra. There are two inequivalent Pd sites. In the first Pd site, Pd(2) is bonded to two equivalent Np(1), two equivalent Np(2), four equivalent Pd(1), and four equivalent Pd(2) atoms to form distorted PdNp4Pd8 cuboctahedra that share corners with twelve equivalent Pd(2)Np4Pd8 cuboctahedra, edges with four equivalent Np(1)Pd12 cuboctahedra, edges with four equivalent Np(2)Pd12 cuboctahedra, edges with eight equivalent Pd(2)Np4Pd8 cuboctahedra, faces with two equivalent Np(1)Pd12 cuboctahedra, faces with two equivalent Np(2)Pd12 cuboctahedra, and faces with four equivalent Pd(2)Np4Pd8 cuboctahedra. In the second Pd site, Pd(1) is bonded in a distorted square co-planar geometry to two equivalent Np(1), two equivalent Np(2), and four equivalent Pd(2) atoms. is represented by the CIF card [CIF]
data_NpPd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.853
_cell_length_b   5.855
_cell_length_c   9.580
_cell_angle_alpha   89.997
_cell_angle_beta   90.003
_cell_angle_gamma   120.011
_symmetry_Int_Tables_number   1
_cell_volume   284.296
_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
  Np  Np0  1  0.000  0.000  0.500  1.0
  Np  Np1  1  1.000  1.000  0.000  1.0
  Np  Np2  1  0.667  0.333  0.750  1.0
  Np  Np3  1  0.333  0.667  0.250  1.0
  Pd  Pd4  1  0.499  1.000  0.500  1.0
  Pd  Pd5  1  0.499  0.500  0.500  1.0
  Pd  Pd6  1  0.000  0.500  0.500  1.0
  Pd  Pd7  1  0.501  0.000  1.000  1.0
  Pd  Pd8  1  0.500  0.500  1.000  1.0
  Pd  Pd9  1  1.000  0.500  1.000  1.0
  Pd  Pd10  1  0.174  0.826  0.750  1.0
  Pd  Pd11  1  0.652  0.826  0.750  1.0
  Pd  Pd12  1  0.174  0.348  0.750  1.0
  Pd  Pd13  1  0.826  0.174  0.250  1.0
  Pd  Pd14  1  0.348  0.174  0.250  1.0
  Pd  Pd15  1  0.826  0.652  0.250  1.0
[/CIF]
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