The compound described by NdFe6Bi(BO3)8 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(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Bi(1)O6 pentagonal pyramids and edges with two equivalent Fe(2)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) 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 three equivalent O(4) atoms. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. Bi(1) is bonded to six equivalent O(3) atoms to form distorted BiO6 pentagonal pyramids that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are four inequivalent O sites. In the first O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one B(1) atom. In the second O site, O(1) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one B(2) atom. In the third O site, O(2) is bonded in a 3-coordinate geometry to one Nd(1), one Fe(2), and one B(2) atom. In the fourth O site, O(3) is bonded in a 3-coordinate geometry to one Fe(1), one B(2), and one Bi(1) atom. is represented by the CIF file [CIF]
data_NdFe6Bi(BO3)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.513
_cell_length_b   7.513
_cell_length_c   7.513
_cell_angle_alpha   79.558
_cell_angle_beta   79.558
_cell_angle_gamma   79.558
_symmetry_Int_Tables_number   1
_cell_volume   405.254
_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  0.445  0.000  0.555  1.0
  Fe  Fe2  1  0.948  0.500  0.052  1.0
  Fe  Fe3  1  0.000  0.555  0.445  1.0
  Fe  Fe4  1  0.500  0.052  0.948  1.0
  Fe  Fe5  1  0.052  0.948  0.500  1.0
  Fe  Fe6  1  0.555  0.445  0.000  1.0
  Bi  Bi7  1  0.500  0.500  0.500  1.0
  B  B8  1  0.254  0.254  0.254  1.0
  B  B9  1  0.746  0.746  0.746  1.0
  B  B10  1  0.805  0.254  0.695  1.0
  B  B11  1  0.305  0.746  0.195  1.0
  B  B12  1  0.254  0.695  0.805  1.0
  B  B13  1  0.746  0.195  0.305  1.0
  B  B14  1  0.695  0.805  0.254  1.0
  B  B15  1  0.195  0.305  0.746  1.0
  O  O16  1  0.662  0.254  0.842  1.0
  O  O17  1  0.158  0.746  0.338  1.0
  O  O18  1  0.254  0.842  0.662  1.0
  O  O19  1  0.746  0.338  0.158  1.0
  O  O20  1  0.842  0.662  0.254  1.0
  O  O21  1  0.338  0.158  0.746  1.0
  O  O22  1  0.932  0.096  0.693  1.0
  O  O23  1  0.436  0.593  0.190  1.0
  O  O24  1  0.096  0.693  0.932  1.0
  O  O25  1  0.593  0.190  0.436  1.0
  O  O26  1  0.693  0.932  0.096  1.0
  O  O27  1  0.190  0.436  0.593  1.0
  O  O28  1  0.810  0.407  0.564  1.0
  O  O29  1  0.307  0.904  0.068  1.0
  O  O30  1  0.564  0.810  0.407  1.0
  O  O31  1  0.068  0.307  0.904  1.0
  O  O32  1  0.407  0.564  0.810  1.0
  O  O33  1  0.904  0.068  0.307  1.0
  O  O34  1  0.396  0.255  0.106  1.0
  O  O35  1  0.894  0.745  0.604  1.0
  O  O36  1  0.255  0.106  0.396  1.0
  O  O37  1  0.745  0.604  0.894  1.0
  O  O38  1  0.106  0.396  0.255  1.0
  O  O39  1  0.604  0.894  0.745  1.0
[/CIF]
.
The compound described by NdFe6Bi(BO3)8 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(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Bi(1)O6 pentagonal pyramids and edges with two equivalent Fe(2)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) 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 three equivalent O(4) atoms. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. Bi(1) is bonded to six equivalent O(3) atoms to form distorted BiO6 pentagonal pyramids that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are four inequivalent O sites. In the first O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one B(1) atom. In the second O site, O(1) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one B(2) atom. In the third O site, O(2) is bonded in a 3-coordinate geometry to one Nd(1), one Fe(2), and one B(2) atom. In the fourth O site, O(3) is bonded in a 3-coordinate geometry to one Fe(1), one B(2), and one Bi(1) atom. is represented by the CIF file [CIF]
data_NdFe6Bi(BO3)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.513
_cell_length_b   7.513
_cell_length_c   7.513
_cell_angle_alpha   79.558
_cell_angle_beta   79.558
_cell_angle_gamma   79.558
_symmetry_Int_Tables_number   1
_cell_volume   405.254
_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  0.445  0.000  0.555  1.0
  Fe  Fe2  1  0.948  0.500  0.052  1.0
  Fe  Fe3  1  0.000  0.555  0.445  1.0
  Fe  Fe4  1  0.500  0.052  0.948  1.0
  Fe  Fe5  1  0.052  0.948  0.500  1.0
  Fe  Fe6  1  0.555  0.445  0.000  1.0
  Bi  Bi7  1  0.500  0.500  0.500  1.0
  B  B8  1  0.254  0.254  0.254  1.0
  B  B9  1  0.746  0.746  0.746  1.0
  B  B10  1  0.805  0.254  0.695  1.0
  B  B11  1  0.305  0.746  0.195  1.0
  B  B12  1  0.254  0.695  0.805  1.0
  B  B13  1  0.746  0.195  0.305  1.0
  B  B14  1  0.695  0.805  0.254  1.0
  B  B15  1  0.195  0.305  0.746  1.0
  O  O16  1  0.662  0.254  0.842  1.0
  O  O17  1  0.158  0.746  0.338  1.0
  O  O18  1  0.254  0.842  0.662  1.0
  O  O19  1  0.746  0.338  0.158  1.0
  O  O20  1  0.842  0.662  0.254  1.0
  O  O21  1  0.338  0.158  0.746  1.0
  O  O22  1  0.932  0.096  0.693  1.0
  O  O23  1  0.436  0.593  0.190  1.0
  O  O24  1  0.096  0.693  0.932  1.0
  O  O25  1  0.593  0.190  0.436  1.0
  O  O26  1  0.693  0.932  0.096  1.0
  O  O27  1  0.190  0.436  0.593  1.0
  O  O28  1  0.810  0.407  0.564  1.0
  O  O29  1  0.307  0.904  0.068  1.0
  O  O30  1  0.564  0.810  0.407  1.0
  O  O31  1  0.068  0.307  0.904  1.0
  O  O32  1  0.407  0.564  0.810  1.0
  O  O33  1  0.904  0.068  0.307  1.0
  O  O34  1  0.396  0.255  0.106  1.0
  O  O35  1  0.894  0.745  0.604  1.0
  O  O36  1  0.255  0.106  0.396  1.0
  O  O37  1  0.745  0.604  0.894  1.0
  O  O38  1  0.106  0.396  0.255  1.0
  O  O39  1  0.604  0.894  0.745  1.0
[/CIF]
.