The structure described by NaBaNdFeO6 crystallizes in the orthorhombic Pnnn space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(3) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Nd(1)O6 octahedra, and faces with four equivalent Fe(1)O6 octahedra. In the second Ba site, Ba(2) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Nd(1)O6 octahedra, and faces with four equivalent Fe(1)O6 octahedra. Nd(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NdO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 8-9°. 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 Nd(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 8-9°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Na(2), one Ba(1), one Ba(2), one Nd(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Na(1), one Ba(1), one Ba(2), one Nd(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Na(1), one Na(2), one Ba(1), one Ba(2), one Nd(1), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaNaNdFeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.386
_cell_length_b   8.338
_cell_length_c   8.365
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   584.935
_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
  Ba  Ba0  1  0.000  0.000  0.000  1.0
  Ba  Ba1  1  0.500  0.500  0.500  1.0
  Ba  Ba2  1  0.000  0.500  0.500  1.0
  Ba  Ba3  1  0.500  0.000  0.000  1.0
  Na  Na4  1  0.500  0.000  0.500  1.0
  Na  Na5  1  0.500  0.500  0.000  1.0
  Na  Na6  1  0.000  0.500  0.000  1.0
  Na  Na7  1  0.000  0.000  0.500  1.0
  Nd  Nd8  1  0.250  0.250  0.250  1.0
  Nd  Nd9  1  0.750  0.750  0.250  1.0
  Nd  Nd10  1  0.750  0.250  0.750  1.0
  Nd  Nd11  1  0.250  0.750  0.750  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  0.974  0.237  0.263  1.0
  O  O17  1  0.026  0.763  0.263  1.0
  O  O18  1  0.026  0.237  0.737  1.0
  O  O19  1  0.974  0.763  0.737  1.0
  O  O20  1  0.262  0.974  0.236  1.0
  O  O21  1  0.262  0.026  0.764  1.0
  O  O22  1  0.738  0.026  0.236  1.0
  O  O23  1  0.738  0.974  0.764  1.0
  O  O24  1  0.237  0.261  0.974  1.0
  O  O25  1  0.763  0.261  0.026  1.0
  O  O26  1  0.237  0.739  0.026  1.0
  O  O27  1  0.763  0.739  0.974  1.0
  O  O28  1  0.526  0.263  0.237  1.0
  O  O29  1  0.474  0.737  0.237  1.0
  O  O30  1  0.474  0.263  0.763  1.0
  O  O31  1  0.526  0.737  0.763  1.0
  O  O32  1  0.238  0.526  0.264  1.0
  O  O33  1  0.238  0.474  0.736  1.0
  O  O34  1  0.762  0.474  0.264  1.0
  O  O35  1  0.762  0.526  0.736  1.0
  O  O36  1  0.263  0.239  0.526  1.0
  O  O37  1  0.737  0.239  0.474  1.0
  O  O38  1  0.263  0.761  0.474  1.0
  O  O39  1  0.737  0.761  0.526  1.0
[/CIF]
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The structure described by NaBaNdFeO6 crystallizes in the orthorhombic Pnnn space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(3) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Nd(1)O6 octahedra, and faces with four equivalent Fe(1)O6 octahedra. In the second Ba site, Ba(2) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Nd(1)O6 octahedra, and faces with four equivalent Fe(1)O6 octahedra. Nd(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NdO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 8-9°. 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 Nd(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 8-9°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Na(2), one Ba(1), one Ba(2), one Nd(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Na(1), one Ba(1), one Ba(2), one Nd(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Na(1), one Na(2), one Ba(1), one Ba(2), one Nd(1), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaNaNdFeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.386
_cell_length_b   8.338
_cell_length_c   8.365
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   584.935
_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
  Ba  Ba0  1  0.000  0.000  0.000  1.0
  Ba  Ba1  1  0.500  0.500  0.500  1.0
  Ba  Ba2  1  0.000  0.500  0.500  1.0
  Ba  Ba3  1  0.500  0.000  0.000  1.0
  Na  Na4  1  0.500  0.000  0.500  1.0
  Na  Na5  1  0.500  0.500  0.000  1.0
  Na  Na6  1  0.000  0.500  0.000  1.0
  Na  Na7  1  0.000  0.000  0.500  1.0
  Nd  Nd8  1  0.250  0.250  0.250  1.0
  Nd  Nd9  1  0.750  0.750  0.250  1.0
  Nd  Nd10  1  0.750  0.250  0.750  1.0
  Nd  Nd11  1  0.250  0.750  0.750  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  0.974  0.237  0.263  1.0
  O  O17  1  0.026  0.763  0.263  1.0
  O  O18  1  0.026  0.237  0.737  1.0
  O  O19  1  0.974  0.763  0.737  1.0
  O  O20  1  0.262  0.974  0.236  1.0
  O  O21  1  0.262  0.026  0.764  1.0
  O  O22  1  0.738  0.026  0.236  1.0
  O  O23  1  0.738  0.974  0.764  1.0
  O  O24  1  0.237  0.261  0.974  1.0
  O  O25  1  0.763  0.261  0.026  1.0
  O  O26  1  0.237  0.739  0.026  1.0
  O  O27  1  0.763  0.739  0.974  1.0
  O  O28  1  0.526  0.263  0.237  1.0
  O  O29  1  0.474  0.737  0.237  1.0
  O  O30  1  0.474  0.263  0.763  1.0
  O  O31  1  0.526  0.737  0.763  1.0
  O  O32  1  0.238  0.526  0.264  1.0
  O  O33  1  0.238  0.474  0.736  1.0
  O  O34  1  0.762  0.474  0.264  1.0
  O  O35  1  0.762  0.526  0.736  1.0
  O  O36  1  0.263  0.239  0.526  1.0
  O  O37  1  0.737  0.239  0.474  1.0
  O  O38  1  0.263  0.761  0.474  1.0
  O  O39  1  0.737  0.761  0.526  1.0
[/CIF]
.