The material described by PdCu11N4 crystallizes in the tetragonal P4/mmm space group. Pd(1) is bonded in a linear geometry to four equivalent Cu(5), one N(1), and one N(2) atom. There are five inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a linear geometry to four equivalent Cu(5), one N(3), and one N(4) atom. In the second Cu site, Cu(2) is bonded in a linear geometry to four equivalent Cu(5), one N(4), and one N(5) atom. In the third Cu site, Cu(3) is bonded in a linear geometry to four equivalent Cu(5), one N(1), and one N(6) atom. In the fourth Cu site, Cu(4) is bonded in a linear geometry to four equivalent Cu(5), one N(2), and one N(5) atom. In the fifth Cu site, Cu(5) is bonded in a 8-coordinate geometry to one Pd(1), one Cu(1), two equivalent Cu(2), two equivalent Cu(3), and two equivalent Cu(4) atoms. There are six inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Pd(1) and four equivalent Cu(3) atoms to form corner-sharing NCu4Pd2 octahedra. The corner-sharing octahedra are not tilted. In the second N site, N(2) is bonded to two equivalent Pd(1) and four equivalent Cu(4) atoms to form corner-sharing NCu4Pd2 octahedra. The corner-sharing octahedra are not tilted. In the third N site, N(3) is bonded in a linear geometry to two equivalent Cu(1) atoms. In the fourth N site, N(4) is bonded in an octahedral geometry to two equivalent Cu(1) and four equivalent Cu(2) atoms. In the fifth N site, N(5) is bonded in a square co-planar geometry to two equivalent Cu(2) and two equivalent Cu(4) atoms. In the sixth N site, N(6) is bonded in a linear geometry to two equivalent Cu(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu11PdN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.412
_cell_length_b   7.412
_cell_length_c   7.796
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   428.327
_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
  Cu  Cu0  1  0.500  0.500  0.769  1.0
  Cu  Cu1  1  0.500  0.500  0.231  1.0
  Cu  Cu2  1  0.500  0.246  0.500  1.0
  Cu  Cu3  1  0.500  0.754  0.500  1.0
  Cu  Cu4  1  0.754  0.500  0.500  1.0
  Cu  Cu5  1  0.246  0.500  0.500  1.0
  Cu  Cu6  1  0.000  0.263  0.000  1.0
  Cu  Cu7  1  0.000  0.737  0.000  1.0
  Cu  Cu8  1  0.737  0.000  0.000  1.0
  Cu  Cu9  1  0.263  0.000  0.000  1.0
  Cu  Cu10  1  0.000  0.256  0.500  1.0
  Cu  Cu11  1  0.000  0.744  0.500  1.0
  Cu  Cu12  1  0.744  0.000  0.500  1.0
  Cu  Cu13  1  0.256  0.000  0.500  1.0
  Cu  Cu14  1  0.255  0.255  0.756  1.0
  Cu  Cu15  1  0.745  0.745  0.756  1.0
  Cu  Cu16  1  0.745  0.255  0.756  1.0
  Cu  Cu17  1  0.255  0.745  0.756  1.0
  Cu  Cu18  1  0.745  0.745  0.244  1.0
  Cu  Cu19  1  0.255  0.255  0.244  1.0
  Cu  Cu20  1  0.255  0.745  0.244  1.0
  Cu  Cu21  1  0.745  0.255  0.244  1.0
  Pd  Pd22  1  0.000  0.000  0.751  1.0
  Pd  Pd23  1  0.000  0.000  0.249  1.0
  N  N24  1  0.000  0.000  0.000  1.0
  N  N25  1  0.000  0.000  0.500  1.0
  N  N26  1  0.500  0.500  0.000  1.0
  N  N27  1  0.500  0.500  0.500  1.0
  N  N28  1  0.500  0.000  0.500  1.0
  N  N29  1  0.000  0.500  0.500  1.0
  N  N30  1  0.500  0.000  0.000  1.0
  N  N31  1  0.000  0.500  0.000  1.0
[/CIF]
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The material described by PdCu11N4 crystallizes in the tetragonal P4/mmm space group. Pd(1) is bonded in a linear geometry to four equivalent Cu(5), one N(1), and one N(2) atom. There are five inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a linear geometry to four equivalent Cu(5), one N(3), and one N(4) atom. In the second Cu site, Cu(2) is bonded in a linear geometry to four equivalent Cu(5), one N(4), and one N(5) atom. In the third Cu site, Cu(3) is bonded in a linear geometry to four equivalent Cu(5), one N(1), and one N(6) atom. In the fourth Cu site, Cu(4) is bonded in a linear geometry to four equivalent Cu(5), one N(2), and one N(5) atom. In the fifth Cu site, Cu(5) is bonded in a 8-coordinate geometry to one Pd(1), one Cu(1), two equivalent Cu(2), two equivalent Cu(3), and two equivalent Cu(4) atoms. There are six inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Pd(1) and four equivalent Cu(3) atoms to form corner-sharing NCu4Pd2 octahedra. The corner-sharing octahedra are not tilted. In the second N site, N(2) is bonded to two equivalent Pd(1) and four equivalent Cu(4) atoms to form corner-sharing NCu4Pd2 octahedra. The corner-sharing octahedra are not tilted. In the third N site, N(3) is bonded in a linear geometry to two equivalent Cu(1) atoms. In the fourth N site, N(4) is bonded in an octahedral geometry to two equivalent Cu(1) and four equivalent Cu(2) atoms. In the fifth N site, N(5) is bonded in a square co-planar geometry to two equivalent Cu(2) and two equivalent Cu(4) atoms. In the sixth N site, N(6) is bonded in a linear geometry to two equivalent Cu(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu11PdN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.412
_cell_length_b   7.412
_cell_length_c   7.796
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   428.327
_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
  Cu  Cu0  1  0.500  0.500  0.769  1.0
  Cu  Cu1  1  0.500  0.500  0.231  1.0
  Cu  Cu2  1  0.500  0.246  0.500  1.0
  Cu  Cu3  1  0.500  0.754  0.500  1.0
  Cu  Cu4  1  0.754  0.500  0.500  1.0
  Cu  Cu5  1  0.246  0.500  0.500  1.0
  Cu  Cu6  1  0.000  0.263  0.000  1.0
  Cu  Cu7  1  0.000  0.737  0.000  1.0
  Cu  Cu8  1  0.737  0.000  0.000  1.0
  Cu  Cu9  1  0.263  0.000  0.000  1.0
  Cu  Cu10  1  0.000  0.256  0.500  1.0
  Cu  Cu11  1  0.000  0.744  0.500  1.0
  Cu  Cu12  1  0.744  0.000  0.500  1.0
  Cu  Cu13  1  0.256  0.000  0.500  1.0
  Cu  Cu14  1  0.255  0.255  0.756  1.0
  Cu  Cu15  1  0.745  0.745  0.756  1.0
  Cu  Cu16  1  0.745  0.255  0.756  1.0
  Cu  Cu17  1  0.255  0.745  0.756  1.0
  Cu  Cu18  1  0.745  0.745  0.244  1.0
  Cu  Cu19  1  0.255  0.255  0.244  1.0
  Cu  Cu20  1  0.255  0.745  0.244  1.0
  Cu  Cu21  1  0.745  0.255  0.244  1.0
  Pd  Pd22  1  0.000  0.000  0.751  1.0
  Pd  Pd23  1  0.000  0.000  0.249  1.0
  N  N24  1  0.000  0.000  0.000  1.0
  N  N25  1  0.000  0.000  0.500  1.0
  N  N26  1  0.500  0.500  0.000  1.0
  N  N27  1  0.500  0.500  0.500  1.0
  N  N28  1  0.500  0.000  0.500  1.0
  N  N29  1  0.000  0.500  0.500  1.0
  N  N30  1  0.500  0.000  0.000  1.0
  N  N31  1  0.000  0.500  0.000  1.0
[/CIF]
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