The material described by Ba2NbMnO6 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one O(12), one O(4), one O(5), three equivalent O(1), three equivalent O(8), and three equivalent O(9) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Ba(4)O12 cuboctahedra, corners with six equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(4)O12 cuboctahedra,  a faceface with one Mn(1)O6 octahedra, faces with three equivalent Mn(3)O6 octahedra, and faces with four equivalent Nb(1)O6 octahedra. In the second Ba site, Ba(2) is bonded to one O(11), one O(12), one O(3), one O(4), one O(5), one O(6), two equivalent O(10), two equivalent O(2), and two equivalent O(7) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Ba(3)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Ba(4)O12 cuboctahedra,  a faceface with one Nb(1)O6 octahedra,  a faceface with one Mn(2)O6 octahedra, faces with three equivalent Nb(2)O6 octahedra, and faces with three equivalent Mn(1)O6 octahedra. In the third Ba site, Ba(3) is bonded to one O(10), one O(2), one O(7), three equivalent O(11), three equivalent O(3), and three equivalent O(6) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Ba(4)O12 cuboctahedra, corners with six equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra,  a faceface with one Mn(1)O6 octahedra, faces with three equivalent Mn(2)O6 octahedra, and faces with four equivalent Nb(2)O6 octahedra. In the fourth Ba site, Ba(4) is bonded to one O(1), one O(10), one O(2), one O(7), one O(8), one O(9), two equivalent O(12), two equivalent O(4), and two equivalent O(5) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Ba(3)O12 cuboctahedra, corners with six equivalent Ba(4)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra,  a faceface with one Nb(2)O6 octahedra,  a faceface with one Mn(3)O6 octahedra, faces with three equivalent Nb(1)O6 octahedra, and faces with three equivalent Mn(1)O6 octahedra. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(12), one O(4), one O(5), one O(8), and one O(9) atom to form NbO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(3)O6 octahedra,  a faceface with one Ba(2)O12 cuboctahedra, faces with three equivalent Ba(4)O12 cuboctahedra, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. In the second Nb site, Nb(2) is bonded to one O(10), one O(11), one O(2), one O(3), one O(6), and one O(7) atom to form NbO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra,  a faceface with one Ba(4)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, and faces with four equivalent Ba(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(12), one O(2), one O(4), one O(5), and one O(7) atom to form MnO6 octahedra that share corners with three equivalent Nb(1)O6 octahedra, corners with three equivalent Nb(2)O6 octahedra,  a faceface with one Ba(1)O12 cuboctahedra,  a faceface with one Ba(3)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, and faces with three equivalent Ba(4)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. In the second Mn site, Mn(2) is bonded to two equivalent O(11), two equivalent O(3), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with six equivalent Nb(2)O6 octahedra, faces with two equivalent Ba(2)O12 cuboctahedra, and faces with six equivalent Ba(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent O(8), and two equivalent O(9) atoms to form MnO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra, faces with two equivalent Ba(4)O12 cuboctahedra, and faces with six equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Ba(4), three equivalent Ba(1), one Nb(1), and one Mn(3) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(2), one Nb(2), and one Mn(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Ba(2), three equivalent Ba(3), one Nb(2), and one Mn(2) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(4), one Nb(1), and one Mn(1) atom. In the fifth O site, O(5) is bonded in a distorted linear geometry to one Ba(1), one Ba(2), two equivalent Ba(4), one Nb(1), and one Mn(1) atom. In the sixth O site, O(6) is bonded in a distorted linear geometry to one Ba(2), three equivalent Ba(3), one Nb(2), and one Mn(2) atom. In the seventh O site, O(7) is bonded in a distorted linear geometry to one Ba(3), one Ba(4), two equivalent Ba(2), one Nb(2), and one Mn(1) atom. In the eighth O site, O(8) is bonded in a distorted linear geometry to one Ba(4), three equivalent Ba(1), one Nb(1), and one Mn(3) atom. In the ninth O site, O(9) is bonded in a 6-coordinate geometry to one Ba(4), three equivalent Ba(1), one Nb(1), and one Mn(3) atom. In the tenth O site, O(10) is bonded in a distorted linear geometry to one Ba(3), one Ba(4), two equivalent Ba(2), one Nb(2), and one Mn(1) atom. In the eleventh O site, O(11) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(3), one Nb(2), and one Mn(2) atom. In the twelfth O site, O(12) is bonded in a distorted linear geometry to one Ba(1), one Ba(2), two equivalent Ba(4), one Nb(1), and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2MnNbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.797
_cell_length_b   5.798
_cell_length_c   10.000
_cell_angle_alpha   74.721
_cell_angle_beta   74.714
_cell_angle_gamma   61.225
_symmetry_Int_Tables_number   1
_cell_volume   280.430
_cell_formula_units_Z   2
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  0.006  0.994  1.000  1.0
  Ba  Ba1  1  0.494  0.506  0.500  1.0
  Ba  Ba2  1  0.756  0.744  0.750  1.0
  Ba  Ba3  1  0.244  0.256  0.250  1.0
  Mn  Mn4  1  0.125  0.125  0.625  1.0
  Mn  Mn5  1  0.625  0.625  0.125  1.0
  Nb  Nb6  1  0.386  0.364  0.875  1.0
  Nb  Nb7  1  0.864  0.886  0.375  1.0
  O  O8  1  0.520  0.977  0.998  1.0
  O  O9  1  0.973  0.540  0.496  1.0
  O  O10  1  0.277  0.710  0.754  1.0
  O  O11  1  0.730  0.273  0.252  1.0
  O  O12  1  0.265  0.231  0.749  1.0
  O  O13  1  0.731  0.765  0.249  1.0
  O  O14  1  0.519  0.485  0.001  1.0
  O  O15  1  0.985  0.019  0.500  1.0
  O  O16  1  0.041  0.473  0.996  1.0
  O  O17  1  0.477  0.019  0.498  1.0
  O  O18  1  0.773  0.232  0.752  1.0
  O  O19  1  0.209  0.777  0.254  1.0
[/CIF]
.
The material described by Ba2NbMnO6 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one O(12), one O(4), one O(5), three equivalent O(1), three equivalent O(8), and three equivalent O(9) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Ba(4)O12 cuboctahedra, corners with six equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(4)O12 cuboctahedra,  a faceface with one Mn(1)O6 octahedra, faces with three equivalent Mn(3)O6 octahedra, and faces with four equivalent Nb(1)O6 octahedra. In the second Ba site, Ba(2) is bonded to one O(11), one O(12), one O(3), one O(4), one O(5), one O(6), two equivalent O(10), two equivalent O(2), and two equivalent O(7) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Ba(3)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Ba(4)O12 cuboctahedra,  a faceface with one Nb(1)O6 octahedra,  a faceface with one Mn(2)O6 octahedra, faces with three equivalent Nb(2)O6 octahedra, and faces with three equivalent Mn(1)O6 octahedra. In the third Ba site, Ba(3) is bonded to one O(10), one O(2), one O(7), three equivalent O(11), three equivalent O(3), and three equivalent O(6) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Ba(4)O12 cuboctahedra, corners with six equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra,  a faceface with one Mn(1)O6 octahedra, faces with three equivalent Mn(2)O6 octahedra, and faces with four equivalent Nb(2)O6 octahedra. In the fourth Ba site, Ba(4) is bonded to one O(1), one O(10), one O(2), one O(7), one O(8), one O(9), two equivalent O(12), two equivalent O(4), and two equivalent O(5) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Ba(3)O12 cuboctahedra, corners with six equivalent Ba(4)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra,  a faceface with one Nb(2)O6 octahedra,  a faceface with one Mn(3)O6 octahedra, faces with three equivalent Nb(1)O6 octahedra, and faces with three equivalent Mn(1)O6 octahedra. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(12), one O(4), one O(5), one O(8), and one O(9) atom to form NbO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(3)O6 octahedra,  a faceface with one Ba(2)O12 cuboctahedra, faces with three equivalent Ba(4)O12 cuboctahedra, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. In the second Nb site, Nb(2) is bonded to one O(10), one O(11), one O(2), one O(3), one O(6), and one O(7) atom to form NbO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra,  a faceface with one Ba(4)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, and faces with four equivalent Ba(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(12), one O(2), one O(4), one O(5), and one O(7) atom to form MnO6 octahedra that share corners with three equivalent Nb(1)O6 octahedra, corners with three equivalent Nb(2)O6 octahedra,  a faceface with one Ba(1)O12 cuboctahedra,  a faceface with one Ba(3)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, and faces with three equivalent Ba(4)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. In the second Mn site, Mn(2) is bonded to two equivalent O(11), two equivalent O(3), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with six equivalent Nb(2)O6 octahedra, faces with two equivalent Ba(2)O12 cuboctahedra, and faces with six equivalent Ba(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent O(8), and two equivalent O(9) atoms to form MnO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra, faces with two equivalent Ba(4)O12 cuboctahedra, and faces with six equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Ba(4), three equivalent Ba(1), one Nb(1), and one Mn(3) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(2), one Nb(2), and one Mn(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Ba(2), three equivalent Ba(3), one Nb(2), and one Mn(2) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(4), one Nb(1), and one Mn(1) atom. In the fifth O site, O(5) is bonded in a distorted linear geometry to one Ba(1), one Ba(2), two equivalent Ba(4), one Nb(1), and one Mn(1) atom. In the sixth O site, O(6) is bonded in a distorted linear geometry to one Ba(2), three equivalent Ba(3), one Nb(2), and one Mn(2) atom. In the seventh O site, O(7) is bonded in a distorted linear geometry to one Ba(3), one Ba(4), two equivalent Ba(2), one Nb(2), and one Mn(1) atom. In the eighth O site, O(8) is bonded in a distorted linear geometry to one Ba(4), three equivalent Ba(1), one Nb(1), and one Mn(3) atom. In the ninth O site, O(9) is bonded in a 6-coordinate geometry to one Ba(4), three equivalent Ba(1), one Nb(1), and one Mn(3) atom. In the tenth O site, O(10) is bonded in a distorted linear geometry to one Ba(3), one Ba(4), two equivalent Ba(2), one Nb(2), and one Mn(1) atom. In the eleventh O site, O(11) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(3), one Nb(2), and one Mn(2) atom. In the twelfth O site, O(12) is bonded in a distorted linear geometry to one Ba(1), one Ba(2), two equivalent Ba(4), one Nb(1), and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2MnNbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.797
_cell_length_b   5.798
_cell_length_c   10.000
_cell_angle_alpha   74.721
_cell_angle_beta   74.714
_cell_angle_gamma   61.225
_symmetry_Int_Tables_number   1
_cell_volume   280.430
_cell_formula_units_Z   2
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  0.006  0.994  1.000  1.0
  Ba  Ba1  1  0.494  0.506  0.500  1.0
  Ba  Ba2  1  0.756  0.744  0.750  1.0
  Ba  Ba3  1  0.244  0.256  0.250  1.0
  Mn  Mn4  1  0.125  0.125  0.625  1.0
  Mn  Mn5  1  0.625  0.625  0.125  1.0
  Nb  Nb6  1  0.386  0.364  0.875  1.0
  Nb  Nb7  1  0.864  0.886  0.375  1.0
  O  O8  1  0.520  0.977  0.998  1.0
  O  O9  1  0.973  0.540  0.496  1.0
  O  O10  1  0.277  0.710  0.754  1.0
  O  O11  1  0.730  0.273  0.252  1.0
  O  O12  1  0.265  0.231  0.749  1.0
  O  O13  1  0.731  0.765  0.249  1.0
  O  O14  1  0.519  0.485  0.001  1.0
  O  O15  1  0.985  0.019  0.500  1.0
  O  O16  1  0.041  0.473  0.996  1.0
  O  O17  1  0.477  0.019  0.498  1.0
  O  O18  1  0.773  0.232  0.752  1.0
  O  O19  1  0.209  0.777  0.254  1.0
[/CIF]
.