The crystal structure described by NaBaLaFeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pnnn space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(2) atoms. In the second Na site, Na(2) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(2) 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 faces with four equivalent La(1)O6 octahedra and faces with four equivalent Fe(1)O6 octahedra. In the second Ba site, Ba(2) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. La(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LaO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 15-16°. 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 La(1)O6 octahedra and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 15-16°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one La(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Na(1), one Na(2), one Ba(1), one Ba(2), one La(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Na(2), one Ba(1), one Ba(2), one La(1), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaNaLaFeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.342
_cell_length_b   8.412
_cell_length_c   8.430
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   591.586
_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  0.500  0.500  0.000  1.0
  Ba  Ba3  1  0.000  0.000  0.500  1.0
  Na  Na4  1  0.000  0.500  0.500  1.0
  Na  Na5  1  0.500  0.000  0.500  1.0
  Na  Na6  1  0.500  0.000  0.000  1.0
  Na  Na7  1  0.000  0.500  0.000  1.0
  La  La8  1  0.250  0.250  0.250  1.0
  La  La9  1  0.750  0.750  0.250  1.0
  La  La10  1  0.750  0.250  0.750  1.0
  La  La11  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  0.973  0.224  0.270  1.0
  O  O17  1  0.027  0.776  0.270  1.0
  O  O18  1  0.027  0.224  0.730  1.0
  O  O19  1  0.973  0.776  0.730  1.0
  O  O20  1  0.268  0.971  0.224  1.0
  O  O21  1  0.268  0.029  0.776  1.0
  O  O22  1  0.732  0.029  0.224  1.0
  O  O23  1  0.732  0.971  0.776  1.0
  O  O24  1  0.225  0.274  0.972  1.0
  O  O25  1  0.775  0.274  0.028  1.0
  O  O26  1  0.225  0.726  0.028  1.0
  O  O27  1  0.775  0.726  0.972  1.0
  O  O28  1  0.527  0.276  0.230  1.0
  O  O29  1  0.473  0.724  0.230  1.0
  O  O30  1  0.473  0.276  0.770  1.0
  O  O31  1  0.527  0.724  0.770  1.0
  O  O32  1  0.232  0.529  0.276  1.0
  O  O33  1  0.232  0.471  0.724  1.0
  O  O34  1  0.768  0.471  0.276  1.0
  O  O35  1  0.768  0.529  0.724  1.0
  O  O36  1  0.275  0.226  0.528  1.0
  O  O37  1  0.725  0.226  0.472  1.0
  O  O38  1  0.275  0.774  0.472  1.0
  O  O39  1  0.725  0.774  0.528  1.0
[/CIF]
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The crystal structure described by NaBaLaFeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pnnn space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(2) atoms. In the second Na site, Na(2) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(2) 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 faces with four equivalent La(1)O6 octahedra and faces with four equivalent Fe(1)O6 octahedra. In the second Ba site, Ba(2) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. La(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LaO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 15-16°. 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 La(1)O6 octahedra and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 15-16°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one La(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Na(1), one Na(2), one Ba(1), one Ba(2), one La(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Na(2), one Ba(1), one Ba(2), one La(1), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaNaLaFeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.342
_cell_length_b   8.412
_cell_length_c   8.430
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   591.586
_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  0.500  0.500  0.000  1.0
  Ba  Ba3  1  0.000  0.000  0.500  1.0
  Na  Na4  1  0.000  0.500  0.500  1.0
  Na  Na5  1  0.500  0.000  0.500  1.0
  Na  Na6  1  0.500  0.000  0.000  1.0
  Na  Na7  1  0.000  0.500  0.000  1.0
  La  La8  1  0.250  0.250  0.250  1.0
  La  La9  1  0.750  0.750  0.250  1.0
  La  La10  1  0.750  0.250  0.750  1.0
  La  La11  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  0.973  0.224  0.270  1.0
  O  O17  1  0.027  0.776  0.270  1.0
  O  O18  1  0.027  0.224  0.730  1.0
  O  O19  1  0.973  0.776  0.730  1.0
  O  O20  1  0.268  0.971  0.224  1.0
  O  O21  1  0.268  0.029  0.776  1.0
  O  O22  1  0.732  0.029  0.224  1.0
  O  O23  1  0.732  0.971  0.776  1.0
  O  O24  1  0.225  0.274  0.972  1.0
  O  O25  1  0.775  0.274  0.028  1.0
  O  O26  1  0.225  0.726  0.028  1.0
  O  O27  1  0.775  0.726  0.972  1.0
  O  O28  1  0.527  0.276  0.230  1.0
  O  O29  1  0.473  0.724  0.230  1.0
  O  O30  1  0.473  0.276  0.770  1.0
  O  O31  1  0.527  0.724  0.770  1.0
  O  O32  1  0.232  0.529  0.276  1.0
  O  O33  1  0.232  0.471  0.724  1.0
  O  O34  1  0.768  0.471  0.276  1.0
  O  O35  1  0.768  0.529  0.724  1.0
  O  O36  1  0.275  0.226  0.528  1.0
  O  O37  1  0.725  0.226  0.472  1.0
  O  O38  1  0.275  0.774  0.472  1.0
  O  O39  1  0.725  0.774  0.528  1.0
[/CIF]
.