The compound described by NaBaPrMnO6 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 square co-planar geometry to four equivalent O(3) atoms. In the second Na site, Na(2) is bonded in a distorted square co-planar geometry to four equivalent O(1) 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 Pr(1)O6 octahedra and faces with four equivalent Mn(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. Pr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form PrO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 14-15°. Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Pr(1)O6 octahedra and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 14-15°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Na(2), one Ba(1), one Ba(2), one Pr(1), and one Mn(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Pr(1), and one Mn(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Na(1), one Ba(1), one Ba(2), one Pr(1), and one Mn(1) atom. is represented by the CIF card [CIF]
data_BaNaPrMnO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.478
_cell_length_b   8.435
_cell_length_c   8.461
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   605.052
_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
  Pr  Pr8  1  0.250  0.250  0.250  1.0
  Pr  Pr9  1  0.750  0.750  0.250  1.0
  Pr  Pr10  1  0.750  0.250  0.750  1.0
  Pr  Pr11  1  0.250  0.750  0.750  1.0
  Mn  Mn12  1  0.750  0.750  0.750  1.0
  Mn  Mn13  1  0.250  0.250  0.750  1.0
  Mn  Mn14  1  0.250  0.750  0.250  1.0
  Mn  Mn15  1  0.750  0.250  0.250  1.0
  O  O16  1  0.975  0.226  0.274  1.0
  O  O17  1  0.025  0.774  0.274  1.0
  O  O18  1  0.025  0.226  0.726  1.0
  O  O19  1  0.975  0.774  0.726  1.0
  O  O20  1  0.268  0.975  0.222  1.0
  O  O21  1  0.268  0.025  0.778  1.0
  O  O22  1  0.732  0.025  0.222  1.0
  O  O23  1  0.732  0.975  0.778  1.0
  O  O24  1  0.224  0.267  0.974  1.0
  O  O25  1  0.776  0.267  0.026  1.0
  O  O26  1  0.224  0.733  0.026  1.0
  O  O27  1  0.776  0.733  0.974  1.0
  O  O28  1  0.525  0.274  0.226  1.0
  O  O29  1  0.475  0.726  0.226  1.0
  O  O30  1  0.475  0.274  0.774  1.0
  O  O31  1  0.525  0.726  0.774  1.0
  O  O32  1  0.232  0.525  0.278  1.0
  O  O33  1  0.232  0.475  0.722  1.0
  O  O34  1  0.768  0.475  0.278  1.0
  O  O35  1  0.768  0.525  0.722  1.0
  O  O36  1  0.276  0.233  0.526  1.0
  O  O37  1  0.724  0.233  0.474  1.0
  O  O38  1  0.276  0.767  0.474  1.0
  O  O39  1  0.724  0.767  0.526  1.0
[/CIF]
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The compound described by NaBaPrMnO6 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 square co-planar geometry to four equivalent O(3) atoms. In the second Na site, Na(2) is bonded in a distorted square co-planar geometry to four equivalent O(1) 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 Pr(1)O6 octahedra and faces with four equivalent Mn(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. Pr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form PrO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 14-15°. Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Pr(1)O6 octahedra and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 14-15°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Na(2), one Ba(1), one Ba(2), one Pr(1), and one Mn(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Pr(1), and one Mn(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Na(1), one Ba(1), one Ba(2), one Pr(1), and one Mn(1) atom. is represented by the CIF card [CIF]
data_BaNaPrMnO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.478
_cell_length_b   8.435
_cell_length_c   8.461
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   605.052
_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
  Pr  Pr8  1  0.250  0.250  0.250  1.0
  Pr  Pr9  1  0.750  0.750  0.250  1.0
  Pr  Pr10  1  0.750  0.250  0.750  1.0
  Pr  Pr11  1  0.250  0.750  0.750  1.0
  Mn  Mn12  1  0.750  0.750  0.750  1.0
  Mn  Mn13  1  0.250  0.250  0.750  1.0
  Mn  Mn14  1  0.250  0.750  0.250  1.0
  Mn  Mn15  1  0.750  0.250  0.250  1.0
  O  O16  1  0.975  0.226  0.274  1.0
  O  O17  1  0.025  0.774  0.274  1.0
  O  O18  1  0.025  0.226  0.726  1.0
  O  O19  1  0.975  0.774  0.726  1.0
  O  O20  1  0.268  0.975  0.222  1.0
  O  O21  1  0.268  0.025  0.778  1.0
  O  O22  1  0.732  0.025  0.222  1.0
  O  O23  1  0.732  0.975  0.778  1.0
  O  O24  1  0.224  0.267  0.974  1.0
  O  O25  1  0.776  0.267  0.026  1.0
  O  O26  1  0.224  0.733  0.026  1.0
  O  O27  1  0.776  0.733  0.974  1.0
  O  O28  1  0.525  0.274  0.226  1.0
  O  O29  1  0.475  0.726  0.226  1.0
  O  O30  1  0.475  0.274  0.774  1.0
  O  O31  1  0.525  0.726  0.774  1.0
  O  O32  1  0.232  0.525  0.278  1.0
  O  O33  1  0.232  0.475  0.722  1.0
  O  O34  1  0.768  0.475  0.278  1.0
  O  O35  1  0.768  0.525  0.722  1.0
  O  O36  1  0.276  0.233  0.526  1.0
  O  O37  1  0.724  0.233  0.474  1.0
  O  O38  1  0.276  0.767  0.474  1.0
  O  O39  1  0.724  0.767  0.526  1.0
[/CIF]
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