The structure described by LiNd(FeO3)4 crystallizes in the tetragonal P4/mmm space group. Li(1) is bonded in a distorted square co-planar geometry to four equivalent O(3) atoms. Nd(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form NdO12 cuboctahedra that share corners with four equivalent Nd(1)O12 cuboctahedra and faces with eight equivalent Fe(1)O6 octahedra. Fe(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra and faces with two equivalent Nd(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-8°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Nd(1) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a distorted square co-planar geometry to two equivalent Nd(1) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a linear geometry to two equivalent Li(1) and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_LiNd(FeO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.375
_cell_length_b   5.375
_cell_length_c   7.701
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   222.481
_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
  Li  Li0  1  0.500  0.500  0.000  1.0
  Nd  Nd1  1  0.000  0.000  0.500  1.0
  Fe  Fe2  1  0.000  0.500  0.757  1.0
  Fe  Fe3  1  0.000  0.500  0.243  1.0
  Fe  Fe4  1  0.500  0.000  0.243  1.0
  Fe  Fe5  1  0.500  0.000  0.757  1.0
  O  O6  1  0.242  0.242  0.259  1.0
  O  O7  1  0.242  0.242  0.741  1.0
  O  O8  1  0.758  0.758  0.741  1.0
  O  O9  1  0.758  0.758  0.259  1.0
  O  O10  1  0.758  0.242  0.741  1.0
  O  O11  1  0.758  0.242  0.259  1.0
  O  O12  1  0.242  0.758  0.741  1.0
  O  O13  1  0.242  0.758  0.259  1.0
  O  O14  1  0.000  0.500  0.500  1.0
  O  O15  1  0.000  0.500  0.000  1.0
  O  O16  1  0.500  0.000  0.500  1.0
  O  O17  1  0.500  0.000  0.000  1.0
[/CIF]
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The structure described by LiNd(FeO3)4 crystallizes in the tetragonal P4/mmm space group. Li(1) is bonded in a distorted square co-planar geometry to four equivalent O(3) atoms. Nd(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form NdO12 cuboctahedra that share corners with four equivalent Nd(1)O12 cuboctahedra and faces with eight equivalent Fe(1)O6 octahedra. Fe(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra and faces with two equivalent Nd(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-8°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Nd(1) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a distorted square co-planar geometry to two equivalent Nd(1) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a linear geometry to two equivalent Li(1) and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_LiNd(FeO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.375
_cell_length_b   5.375
_cell_length_c   7.701
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   222.481
_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
  Li  Li0  1  0.500  0.500  0.000  1.0
  Nd  Nd1  1  0.000  0.000  0.500  1.0
  Fe  Fe2  1  0.000  0.500  0.757  1.0
  Fe  Fe3  1  0.000  0.500  0.243  1.0
  Fe  Fe4  1  0.500  0.000  0.243  1.0
  Fe  Fe5  1  0.500  0.000  0.757  1.0
  O  O6  1  0.242  0.242  0.259  1.0
  O  O7  1  0.242  0.242  0.741  1.0
  O  O8  1  0.758  0.758  0.741  1.0
  O  O9  1  0.758  0.758  0.259  1.0
  O  O10  1  0.758  0.242  0.741  1.0
  O  O11  1  0.758  0.242  0.259  1.0
  O  O12  1  0.242  0.758  0.741  1.0
  O  O13  1  0.242  0.758  0.259  1.0
  O  O14  1  0.000  0.500  0.500  1.0
  O  O15  1  0.000  0.500  0.000  1.0
  O  O16  1  0.500  0.000  0.500  1.0
  O  O17  1  0.500  0.000  0.000  1.0
[/CIF]
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