The crystal structure described by KNd(FeO3)4 crystallizes in the orthorhombic Amm2 space group. K(1) is bonded to two equivalent O(2), two equivalent O(3), four equivalent O(1), and four equivalent O(4) atoms to form KO12 cuboctahedra that share corners with four equivalent K(1)O12 cuboctahedra, corners with eight equivalent Nd(1)O12 cuboctahedra, and faces with eight equivalent Fe(1)O6 octahedra. Nd(1) is bonded to two equivalent O(2), two equivalent O(3), four equivalent O(1), and four equivalent O(5) atoms to form distorted NdO12 cuboctahedra that share corners with four equivalent Nd(1)O12 cuboctahedra, corners with eight equivalent K(1)O12 cuboctahedra, and faces with eight equivalent Fe(1)O6 octahedra. Fe(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, faces with two equivalent K(1)O12 cuboctahedra, and faces with two equivalent Nd(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 5-17°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one K(1), one Nd(1), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a 2-coordinate geometry to one K(1), one Nd(1), and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a distorted square co-planar geometry to one K(1), one Nd(1), and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded in a distorted square co-planar geometry to two equivalent K(1) and two equivalent Fe(1) atoms. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to two equivalent Nd(1) and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_KNd(FeO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.418
_cell_length_b   5.418
_cell_length_c   7.666
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.555
_symmetry_Int_Tables_number   1
_cell_volume   225.074
_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
  K  K0  1  0.005  0.005  0.000  1.0
  Nd  Nd1  1  0.492  0.492  0.500  1.0
  Fe  Fe2  1  0.501  0.998  0.754  1.0
  Fe  Fe3  1  0.501  0.998  0.246  1.0
  Fe  Fe4  1  0.998  0.501  0.246  1.0
  Fe  Fe5  1  0.998  0.501  0.754  1.0
  O  O6  1  0.749  0.251  0.734  1.0
  O  O7  1  0.251  0.749  0.734  1.0
  O  O8  1  0.251  0.749  0.266  1.0
  O  O9  1  0.749  0.251  0.266  1.0
  O  O10  1  0.731  0.731  0.723  1.0
  O  O11  1  0.271  0.271  0.752  1.0
  O  O12  1  0.271  0.271  0.248  1.0
  O  O13  1  0.731  0.731  0.277  1.0
  O  O14  1  0.510  0.984  0.000  1.0
  O  O15  1  0.485  0.023  0.500  1.0
  O  O16  1  0.984  0.510  0.000  1.0
  O  O17  1  0.023  0.485  0.500  1.0
[/CIF]
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The crystal structure described by KNd(FeO3)4 crystallizes in the orthorhombic Amm2 space group. K(1) is bonded to two equivalent O(2), two equivalent O(3), four equivalent O(1), and four equivalent O(4) atoms to form KO12 cuboctahedra that share corners with four equivalent K(1)O12 cuboctahedra, corners with eight equivalent Nd(1)O12 cuboctahedra, and faces with eight equivalent Fe(1)O6 octahedra. Nd(1) is bonded to two equivalent O(2), two equivalent O(3), four equivalent O(1), and four equivalent O(5) atoms to form distorted NdO12 cuboctahedra that share corners with four equivalent Nd(1)O12 cuboctahedra, corners with eight equivalent K(1)O12 cuboctahedra, and faces with eight equivalent Fe(1)O6 octahedra. Fe(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, faces with two equivalent K(1)O12 cuboctahedra, and faces with two equivalent Nd(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 5-17°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one K(1), one Nd(1), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a 2-coordinate geometry to one K(1), one Nd(1), and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a distorted square co-planar geometry to one K(1), one Nd(1), and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded in a distorted square co-planar geometry to two equivalent K(1) and two equivalent Fe(1) atoms. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to two equivalent Nd(1) and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_KNd(FeO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.418
_cell_length_b   5.418
_cell_length_c   7.666
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.555
_symmetry_Int_Tables_number   1
_cell_volume   225.074
_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
  K  K0  1  0.005  0.005  0.000  1.0
  Nd  Nd1  1  0.492  0.492  0.500  1.0
  Fe  Fe2  1  0.501  0.998  0.754  1.0
  Fe  Fe3  1  0.501  0.998  0.246  1.0
  Fe  Fe4  1  0.998  0.501  0.246  1.0
  Fe  Fe5  1  0.998  0.501  0.754  1.0
  O  O6  1  0.749  0.251  0.734  1.0
  O  O7  1  0.251  0.749  0.734  1.0
  O  O8  1  0.251  0.749  0.266  1.0
  O  O9  1  0.749  0.251  0.266  1.0
  O  O10  1  0.731  0.731  0.723  1.0
  O  O11  1  0.271  0.271  0.752  1.0
  O  O12  1  0.271  0.271  0.248  1.0
  O  O13  1  0.731  0.731  0.277  1.0
  O  O14  1  0.510  0.984  0.000  1.0
  O  O15  1  0.485  0.023  0.500  1.0
  O  O16  1  0.984  0.510  0.000  1.0
  O  O17  1  0.023  0.485  0.500  1.0
[/CIF]
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