The compound described by LiGdNdFeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pnnn space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra and faces with two equivalent Gd(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 23-25°. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a distorted square co-planar geometry to four equivalent O(2) atoms. In the second Gd site, Gd(2) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form GdO12 cuboctahedra that share faces with four equivalent Li(1)O6 octahedra and faces with four equivalent Fe(1)O6 octahedra. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 4-coordinate geometry to four equivalent O(3) atoms. In the second Nd site, Nd(2) is bonded in a distorted square co-planar geometry to four equivalent O(1) atoms. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra and faces with two equivalent Gd(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 23-25°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Gd(2), one Nd(2), and one Fe(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Gd(1), one Gd(2), and one Fe(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Gd(2), one Nd(1), and one Fe(1) atom. is represented by the CIF card [CIF]
data_LiNdGdFeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.836
_cell_length_b   7.943
_cell_length_c   7.853
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   488.771
_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
  Li  Li0  1  0.250  0.250  0.250  1.0
  Li  Li1  1  0.750  0.750  0.250  1.0
  Li  Li2  1  0.750  0.250  0.750  1.0
  Li  Li3  1  0.250  0.750  0.750  1.0
  Nd  Nd4  1  0.500  0.000  0.500  1.0
  Nd  Nd5  1  0.500  0.500  0.000  1.0
  Nd  Nd6  1  0.000  0.500  0.000  1.0
  Nd  Nd7  1  0.000  0.000  0.500  1.0
  Gd  Gd8  1  0.000  0.500  0.500  1.0
  Gd  Gd9  1  0.500  0.000  0.000  1.0
  Gd  Gd10  1  0.000  0.000  0.000  1.0
  Gd  Gd11  1  0.500  0.500  0.500  1.0
  Fe  Fe12  1  0.750  0.750  0.750  1.0
  Fe  Fe13  1  0.250  0.250  0.750  1.0
  Fe  Fe14  1  0.250  0.750  0.250  1.0
  Fe  Fe15  1  0.750  0.250  0.250  1.0
  O  O16  1  0.986  0.208  0.277  1.0
  O  O17  1  0.014  0.792  0.277  1.0
  O  O18  1  0.014  0.208  0.723  1.0
  O  O19  1  0.986  0.792  0.723  1.0
  O  O20  1  0.281  0.987  0.205  1.0
  O  O21  1  0.281  0.013  0.795  1.0
  O  O22  1  0.719  0.013  0.205  1.0
  O  O23  1  0.719  0.987  0.795  1.0
  O  O24  1  0.207  0.279  0.988  1.0
  O  O25  1  0.793  0.279  0.012  1.0
  O  O26  1  0.207  0.721  0.012  1.0
  O  O27  1  0.793  0.721  0.988  1.0
  O  O28  1  0.514  0.292  0.223  1.0
  O  O29  1  0.486  0.708  0.223  1.0
  O  O30  1  0.486  0.292  0.777  1.0
  O  O31  1  0.514  0.708  0.777  1.0
  O  O32  1  0.219  0.513  0.295  1.0
  O  O33  1  0.219  0.487  0.705  1.0
  O  O34  1  0.781  0.487  0.295  1.0
  O  O35  1  0.781  0.513  0.705  1.0
  O  O36  1  0.293  0.221  0.512  1.0
  O  O37  1  0.707  0.221  0.488  1.0
  O  O38  1  0.293  0.779  0.488  1.0
  O  O39  1  0.707  0.779  0.512  1.0
[/CIF]
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The compound described by LiGdNdFeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pnnn space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra and faces with two equivalent Gd(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 23-25°. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a distorted square co-planar geometry to four equivalent O(2) atoms. In the second Gd site, Gd(2) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form GdO12 cuboctahedra that share faces with four equivalent Li(1)O6 octahedra and faces with four equivalent Fe(1)O6 octahedra. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 4-coordinate geometry to four equivalent O(3) atoms. In the second Nd site, Nd(2) is bonded in a distorted square co-planar geometry to four equivalent O(1) atoms. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra and faces with two equivalent Gd(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 23-25°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Gd(2), one Nd(2), and one Fe(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Gd(1), one Gd(2), and one Fe(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Gd(2), one Nd(1), and one Fe(1) atom. is represented by the CIF card [CIF]
data_LiNdGdFeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.836
_cell_length_b   7.943
_cell_length_c   7.853
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   488.771
_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
  Li  Li0  1  0.250  0.250  0.250  1.0
  Li  Li1  1  0.750  0.750  0.250  1.0
  Li  Li2  1  0.750  0.250  0.750  1.0
  Li  Li3  1  0.250  0.750  0.750  1.0
  Nd  Nd4  1  0.500  0.000  0.500  1.0
  Nd  Nd5  1  0.500  0.500  0.000  1.0
  Nd  Nd6  1  0.000  0.500  0.000  1.0
  Nd  Nd7  1  0.000  0.000  0.500  1.0
  Gd  Gd8  1  0.000  0.500  0.500  1.0
  Gd  Gd9  1  0.500  0.000  0.000  1.0
  Gd  Gd10  1  0.000  0.000  0.000  1.0
  Gd  Gd11  1  0.500  0.500  0.500  1.0
  Fe  Fe12  1  0.750  0.750  0.750  1.0
  Fe  Fe13  1  0.250  0.250  0.750  1.0
  Fe  Fe14  1  0.250  0.750  0.250  1.0
  Fe  Fe15  1  0.750  0.250  0.250  1.0
  O  O16  1  0.986  0.208  0.277  1.0
  O  O17  1  0.014  0.792  0.277  1.0
  O  O18  1  0.014  0.208  0.723  1.0
  O  O19  1  0.986  0.792  0.723  1.0
  O  O20  1  0.281  0.987  0.205  1.0
  O  O21  1  0.281  0.013  0.795  1.0
  O  O22  1  0.719  0.013  0.205  1.0
  O  O23  1  0.719  0.987  0.795  1.0
  O  O24  1  0.207  0.279  0.988  1.0
  O  O25  1  0.793  0.279  0.012  1.0
  O  O26  1  0.207  0.721  0.012  1.0
  O  O27  1  0.793  0.721  0.988  1.0
  O  O28  1  0.514  0.292  0.223  1.0
  O  O29  1  0.486  0.708  0.223  1.0
  O  O30  1  0.486  0.292  0.777  1.0
  O  O31  1  0.514  0.708  0.777  1.0
  O  O32  1  0.219  0.513  0.295  1.0
  O  O33  1  0.219  0.487  0.705  1.0
  O  O34  1  0.781  0.487  0.295  1.0
  O  O35  1  0.781  0.513  0.705  1.0
  O  O36  1  0.293  0.221  0.512  1.0
  O  O37  1  0.707  0.221  0.488  1.0
  O  O38  1  0.293  0.779  0.488  1.0
  O  O39  1  0.707  0.779  0.512  1.0
[/CIF]
.