The material structure described by Ba2NbMnO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Nb(1)O6 octahedra, and faces with four equivalent Mn(1)O6 octahedra. Nb(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NbO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1), one Nb(1), and one Mn(1) atom to form a mixture of distorted corner and edge-sharing OBa4MnNb octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ba(1), one Nb(1), and one Mn(1) atom. is represented by the CIF file [CIF]
data_Ba2MnNbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.683
_cell_length_b   5.683
_cell_length_c   5.914
_cell_angle_alpha   61.288
_cell_angle_beta   61.288
_cell_angle_gamma   90.007
_symmetry_Int_Tables_number   1
_cell_volume   140.125
_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
  Ba  Ba0  1  0.000  0.000  1.000  1.0
  Ba  Ba1  1  0.500  0.500  1.000  1.0
  Mn  Mn2  1  0.250  0.750  0.500  1.0
  Nb  Nb3  1  0.750  0.250  0.500  1.0
  O  O4  1  0.519  0.019  0.961  1.0
  O  O5  1  0.981  0.481  0.039  1.0
  O  O6  1  0.496  0.996  0.500  1.0
  O  O7  1  0.004  0.504  0.500  1.0
  O  O8  1  0.496  0.504  0.500  1.0
  O  O9  1  0.004  0.996  0.500  1.0
[/CIF]
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The material structure described by Ba2NbMnO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Nb(1)O6 octahedra, and faces with four equivalent Mn(1)O6 octahedra. Nb(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NbO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1), one Nb(1), and one Mn(1) atom to form a mixture of distorted corner and edge-sharing OBa4MnNb octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ba(1), one Nb(1), and one Mn(1) atom. is represented by the CIF file [CIF]
data_Ba2MnNbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.683
_cell_length_b   5.683
_cell_length_c   5.914
_cell_angle_alpha   61.288
_cell_angle_beta   61.288
_cell_angle_gamma   90.007
_symmetry_Int_Tables_number   1
_cell_volume   140.125
_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
  Ba  Ba0  1  0.000  0.000  1.000  1.0
  Ba  Ba1  1  0.500  0.500  1.000  1.0
  Mn  Mn2  1  0.250  0.750  0.500  1.0
  Nb  Nb3  1  0.750  0.250  0.500  1.0
  O  O4  1  0.519  0.019  0.961  1.0
  O  O5  1  0.981  0.481  0.039  1.0
  O  O6  1  0.496  0.996  0.500  1.0
  O  O7  1  0.004  0.504  0.500  1.0
  O  O8  1  0.496  0.504  0.500  1.0
  O  O9  1  0.004  0.996  0.500  1.0
[/CIF]
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