The structure described by NdFe3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. Nd(1) is bonded in a 6-coordinate geometry to six 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 edge-sharing FeO6 octahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(3) and two equivalent O(1) atoms. In the second B site, B(2) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Nd(1), one Fe(1), and one B(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one B(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one B(1) atom. is represented by the CIF file [CIF]
data_NdFe3(BO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.158
_cell_length_b   6.158
_cell_length_c   6.158
_cell_angle_alpha   103.753
_cell_angle_beta   103.753
_cell_angle_gamma   103.753
_symmetry_Int_Tables_number   1
_cell_volume   209.335
_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
  Nd  Nd0  1  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.000  0.449  0.551  1.0
  Fe  Fe2  1  0.551  0.000  0.449  1.0
  Fe  Fe3  1  0.449  0.551  0.000  1.0
  B  B4  1  0.500  0.053  0.947  1.0
  B  B5  1  0.947  0.500  0.053  1.0
  B  B6  1  0.053  0.947  0.500  1.0
  B  B7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.374  0.210  0.971  1.0
  O  O9  1  0.029  0.790  0.626  1.0
  O  O10  1  0.790  0.626  0.029  1.0
  O  O11  1  0.626  0.029  0.790  1.0
  O  O12  1  0.643  0.357  0.500  1.0
  O  O13  1  0.357  0.500  0.643  1.0
  O  O14  1  0.500  0.643  0.357  1.0
  O  O15  1  0.910  0.090  0.500  1.0
  O  O16  1  0.090  0.500  0.910  1.0
  O  O17  1  0.500  0.910  0.090  1.0
  O  O18  1  0.210  0.971  0.374  1.0
  O  O19  1  0.971  0.374  0.210  1.0
[/CIF]
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The structure described by NdFe3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. Nd(1) is bonded in a 6-coordinate geometry to six 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 edge-sharing FeO6 octahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(3) and two equivalent O(1) atoms. In the second B site, B(2) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Nd(1), one Fe(1), and one B(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one B(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one B(1) atom. is represented by the CIF file [CIF]
data_NdFe3(BO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.158
_cell_length_b   6.158
_cell_length_c   6.158
_cell_angle_alpha   103.753
_cell_angle_beta   103.753
_cell_angle_gamma   103.753
_symmetry_Int_Tables_number   1
_cell_volume   209.335
_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
  Nd  Nd0  1  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.000  0.449  0.551  1.0
  Fe  Fe2  1  0.551  0.000  0.449  1.0
  Fe  Fe3  1  0.449  0.551  0.000  1.0
  B  B4  1  0.500  0.053  0.947  1.0
  B  B5  1  0.947  0.500  0.053  1.0
  B  B6  1  0.053  0.947  0.500  1.0
  B  B7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.374  0.210  0.971  1.0
  O  O9  1  0.029  0.790  0.626  1.0
  O  O10  1  0.790  0.626  0.029  1.0
  O  O11  1  0.626  0.029  0.790  1.0
  O  O12  1  0.643  0.357  0.500  1.0
  O  O13  1  0.357  0.500  0.643  1.0
  O  O14  1  0.500  0.643  0.357  1.0
  O  O15  1  0.910  0.090  0.500  1.0
  O  O16  1  0.090  0.500  0.910  1.0
  O  O17  1  0.500  0.910  0.090  1.0
  O  O18  1  0.210  0.971  0.374  1.0
  O  O19  1  0.971  0.374  0.210  1.0
[/CIF]
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