The material described by (NdFeC6(N3O)2)2(O2)3 crystallizes in the monoclinic P2_1/m space group. The structure consists of two trioxidane molecules inside a NdFeC6(N3O)2 framework. In the NdFeC6(N3O)2 framework, Nd(1) is bonded in a 8-coordinate geometry to two equivalent N(1), two equivalent N(2), two equivalent N(3), one O(2), and one O(3) atom. Fe(1) is bonded in an octahedral geometry to two equivalent C(1), two equivalent C(2), and two equivalent C(3) atoms. There are three inequivalent C sites. In the first C site, C(1) is bonded in a linear geometry to one Fe(1) and one N(1) atom. In the second C site, C(2) is bonded in a linear geometry to one Fe(1) and one N(2) atom. In the third C site, C(3) is bonded in a linear geometry to one Fe(1) and one N(3) atom. There are three inequivalent N sites. In the first N site, N(1) is bonded in a linear geometry to one Nd(1) and one C(1) atom. In the second N site, N(2) is bonded in a linear geometry to one Nd(1) and one C(2) atom. In the third N site, N(3) is bonded in a linear geometry to one Nd(1) and one C(3) atom. There are two inequivalent O sites. In the first O site, O(2) is bonded in a single-bond geometry to one Nd(1) atom. In the second O site, O(3) is bonded in a single-bond geometry to one Nd(1) atom. is represented by the CIF file [CIF]
data_NdFeC6N6O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.184
_cell_length_b   7.446
_cell_length_c   7.956
_cell_angle_alpha   62.121
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   690.382
_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
  Nd  Nd0  1  0.250  0.322  0.354  1.0
  Nd  Nd1  1  0.750  0.678  0.646  1.0
  Fe  Fe2  1  0.500  0.000  0.000  1.0
  Fe  Fe3  1  0.000  0.000  0.000  1.0
  C  C4  1  0.418  0.757  0.116  1.0
  C  C5  1  0.418  0.126  0.117  1.0
  C  C6  1  0.420  0.118  0.766  1.0
  C  C7  1  0.918  0.243  0.884  1.0
  C  C8  1  0.918  0.874  0.883  1.0
  C  C9  1  0.920  0.882  0.234  1.0
  C  C10  1  0.582  0.243  0.884  1.0
  C  C11  1  0.582  0.874  0.883  1.0
  C  C12  1  0.580  0.882  0.234  1.0
  C  C13  1  0.082  0.757  0.116  1.0
  C  C14  1  0.082  0.126  0.117  1.0
  C  C15  1  0.080  0.118  0.766  1.0
  N  N16  1  0.367  0.612  0.189  1.0
  N  N17  1  0.368  0.196  0.192  1.0
  N  N18  1  0.371  0.188  0.627  1.0
  N  N19  1  0.867  0.388  0.811  1.0
  N  N20  1  0.868  0.804  0.808  1.0
  N  N21  1  0.871  0.812  0.373  1.0
  N  N22  1  0.633  0.388  0.811  1.0
  N  N23  1  0.632  0.804  0.808  1.0
  N  N24  1  0.629  0.812  0.373  1.0
  N  N25  1  0.133  0.612  0.189  1.0
  N  N26  1  0.132  0.196  0.192  1.0
  N  N27  1  0.129  0.188  0.627  1.0
  O  O28  1  0.250  0.580  0.837  1.0
  O  O29  1  0.250  0.891  0.514  1.0
  O  O30  1  0.250  0.601  0.511  1.0
  O  O31  1  0.750  0.420  0.163  1.0
  O  O32  1  0.750  0.109  0.486  1.0
  O  O33  1  0.750  0.399  0.489  1.0
  O  O34  1  0.333  0.634  0.730  1.0
  O  O35  1  0.833  0.366  0.270  1.0
  O  O36  1  0.667  0.366  0.270  1.0
  O  O37  1  0.167  0.634  0.730  1.0
[/CIF]
.
The material described by (NdFeC6(N3O)2)2(O2)3 crystallizes in the monoclinic P2_1/m space group. The structure consists of two trioxidane molecules inside a NdFeC6(N3O)2 framework. In the NdFeC6(N3O)2 framework, Nd(1) is bonded in a 8-coordinate geometry to two equivalent N(1), two equivalent N(2), two equivalent N(3), one O(2), and one O(3) atom. Fe(1) is bonded in an octahedral geometry to two equivalent C(1), two equivalent C(2), and two equivalent C(3) atoms. There are three inequivalent C sites. In the first C site, C(1) is bonded in a linear geometry to one Fe(1) and one N(1) atom. In the second C site, C(2) is bonded in a linear geometry to one Fe(1) and one N(2) atom. In the third C site, C(3) is bonded in a linear geometry to one Fe(1) and one N(3) atom. There are three inequivalent N sites. In the first N site, N(1) is bonded in a linear geometry to one Nd(1) and one C(1) atom. In the second N site, N(2) is bonded in a linear geometry to one Nd(1) and one C(2) atom. In the third N site, N(3) is bonded in a linear geometry to one Nd(1) and one C(3) atom. There are two inequivalent O sites. In the first O site, O(2) is bonded in a single-bond geometry to one Nd(1) atom. In the second O site, O(3) is bonded in a single-bond geometry to one Nd(1) atom. is represented by the CIF file [CIF]
data_NdFeC6N6O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.184
_cell_length_b   7.446
_cell_length_c   7.956
_cell_angle_alpha   62.121
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   690.382
_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
  Nd  Nd0  1  0.250  0.322  0.354  1.0
  Nd  Nd1  1  0.750  0.678  0.646  1.0
  Fe  Fe2  1  0.500  0.000  0.000  1.0
  Fe  Fe3  1  0.000  0.000  0.000  1.0
  C  C4  1  0.418  0.757  0.116  1.0
  C  C5  1  0.418  0.126  0.117  1.0
  C  C6  1  0.420  0.118  0.766  1.0
  C  C7  1  0.918  0.243  0.884  1.0
  C  C8  1  0.918  0.874  0.883  1.0
  C  C9  1  0.920  0.882  0.234  1.0
  C  C10  1  0.582  0.243  0.884  1.0
  C  C11  1  0.582  0.874  0.883  1.0
  C  C12  1  0.580  0.882  0.234  1.0
  C  C13  1  0.082  0.757  0.116  1.0
  C  C14  1  0.082  0.126  0.117  1.0
  C  C15  1  0.080  0.118  0.766  1.0
  N  N16  1  0.367  0.612  0.189  1.0
  N  N17  1  0.368  0.196  0.192  1.0
  N  N18  1  0.371  0.188  0.627  1.0
  N  N19  1  0.867  0.388  0.811  1.0
  N  N20  1  0.868  0.804  0.808  1.0
  N  N21  1  0.871  0.812  0.373  1.0
  N  N22  1  0.633  0.388  0.811  1.0
  N  N23  1  0.632  0.804  0.808  1.0
  N  N24  1  0.629  0.812  0.373  1.0
  N  N25  1  0.133  0.612  0.189  1.0
  N  N26  1  0.132  0.196  0.192  1.0
  N  N27  1  0.129  0.188  0.627  1.0
  O  O28  1  0.250  0.580  0.837  1.0
  O  O29  1  0.250  0.891  0.514  1.0
  O  O30  1  0.250  0.601  0.511  1.0
  O  O31  1  0.750  0.420  0.163  1.0
  O  O32  1  0.750  0.109  0.486  1.0
  O  O33  1  0.750  0.399  0.489  1.0
  O  O34  1  0.333  0.634  0.730  1.0
  O  O35  1  0.833  0.366  0.270  1.0
  O  O36  1  0.667  0.366  0.270  1.0
  O  O37  1  0.167  0.634  0.730  1.0
[/CIF]
.