The material described by PdCu6N2 crystallizes in the tetragonal P4/mmm space group. Pd(1) is bonded to four equivalent Cu(2) and eight equivalent Cu(1) atoms to form PdCu12 cuboctahedra that share corners with four equivalent Pd(1)Cu12 cuboctahedra, faces with four equivalent Pd(1)Cu12 cuboctahedra, and faces with eight equivalent N(1)Cu6 octahedra. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a linear geometry to two equivalent Pd(1) and two equivalent N(1) atoms. In the second Cu site, Cu(2) is bonded in a linear geometry to four equivalent Pd(1) and two equivalent N(1) atoms. In the third Cu site, Cu(3) is bonded in a linear geometry to two equivalent N(1) atoms. N(1) is bonded to one Cu(2), one Cu(3), and four equivalent Cu(1) atoms to form NCu6 octahedra that share corners with six equivalent N(1)Cu6 octahedra and faces with four equivalent Pd(1)Cu12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°. is represented by the CIF file [CIF]
data_Cu6PdN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.835
_cell_length_b   3.835
_cell_length_c   7.709
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   113.399
_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
  Cu  Cu0  1  0.000  0.500  0.750  1.0
  Cu  Cu1  1  0.000  0.500  0.250  1.0
  Cu  Cu2  1  0.500  0.000  0.750  1.0
  Cu  Cu3  1  0.500  0.000  0.250  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.000  0.000  0.500  1.0
  Pd  Pd6  1  0.500  0.500  0.000  1.0
  N  N7  1  0.000  0.000  0.744  1.0
  N  N8  1  0.000  0.000  0.256  1.0
[/CIF]
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The material described by PdCu6N2 crystallizes in the tetragonal P4/mmm space group. Pd(1) is bonded to four equivalent Cu(2) and eight equivalent Cu(1) atoms to form PdCu12 cuboctahedra that share corners with four equivalent Pd(1)Cu12 cuboctahedra, faces with four equivalent Pd(1)Cu12 cuboctahedra, and faces with eight equivalent N(1)Cu6 octahedra. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a linear geometry to two equivalent Pd(1) and two equivalent N(1) atoms. In the second Cu site, Cu(2) is bonded in a linear geometry to four equivalent Pd(1) and two equivalent N(1) atoms. In the third Cu site, Cu(3) is bonded in a linear geometry to two equivalent N(1) atoms. N(1) is bonded to one Cu(2), one Cu(3), and four equivalent Cu(1) atoms to form NCu6 octahedra that share corners with six equivalent N(1)Cu6 octahedra and faces with four equivalent Pd(1)Cu12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°. is represented by the CIF file [CIF]
data_Cu6PdN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.835
_cell_length_b   3.835
_cell_length_c   7.709
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   113.399
_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
  Cu  Cu0  1  0.000  0.500  0.750  1.0
  Cu  Cu1  1  0.000  0.500  0.250  1.0
  Cu  Cu2  1  0.500  0.000  0.750  1.0
  Cu  Cu3  1  0.500  0.000  0.250  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.000  0.000  0.500  1.0
  Pd  Pd6  1  0.500  0.500  0.000  1.0
  N  N7  1  0.000  0.000  0.744  1.0
  N  N8  1  0.000  0.000  0.256  1.0
[/CIF]
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