The material structure described by Ba2TaMnO6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and four equivalent O(5) 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 Ta(1)O6 octahedra, and faces with four equivalent Mn(1)O6 octahedra. Ta(1) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) atoms to form TaO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 2-5°. Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with six equivalent Ta(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 2-5°. There are five inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1), one Ta(1), and one Mn(1) atom to form a mixture of distorted corner, face, and edge-sharing OBa4TaMn octahedra. The corner-sharing octahedral tilt angles range from 2-65°. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Ta(1), and one Mn(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Ba(1), one Ta(1), and one Mn(1) atom. In the fourth O site, O(4) is bonded to four equivalent Ba(1), one Ta(1), and one Mn(1) atom to form a mixture of distorted corner, face, and edge-sharing OBa4TaMn octahedra. The corner-sharing octahedral tilt angles range from 2-65°. In the fifth O site, O(5) is bonded in a distorted linear geometry to four equivalent Ba(1), one Ta(1), and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2TaMnO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.896
_cell_length_b   11.746
_cell_length_c   8.043
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.002
_symmetry_Int_Tables_number   1
_cell_volume   557.014
_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  0.013  0.500  0.000  1.0
  Ba  Ba1  1  0.513  0.750  0.500  1.0
  Ba  Ba2  1  0.987  0.000  0.000  1.0
  Ba  Ba3  1  0.487  0.250  0.500  1.0
  Ba  Ba4  1  0.013  0.500  0.500  1.0
  Ba  Ba5  1  0.513  0.750  1.000  1.0
  Ba  Ba6  1  0.987  0.000  0.500  1.0
  Ba  Ba7  1  0.487  0.250  1.000  1.0
  Ta  Ta8  1  0.516  0.500  0.250  1.0
  Ta  Ta9  1  0.016  0.750  0.750  1.0
  Ta  Ta10  1  0.484  0.000  0.250  1.0
  Ta  Ta11  1  0.984  0.250  0.750  1.0
  Mn  Mn12  1  0.512  0.501  0.750  1.0
  Mn  Mn13  1  0.012  0.749  0.250  1.0
  Mn  Mn14  1  0.488  0.001  0.750  1.0
  Mn  Mn15  1  0.988  0.249  0.250  1.0
  O  O16  1  0.284  0.382  0.250  1.0
  O  O17  1  0.792  0.629  0.750  1.0
  O  O18  1  0.232  0.877  0.250  1.0
  O  O19  1  0.724  0.126  0.750  1.0
  O  O20  1  0.775  0.624  0.250  1.0
  O  O21  1  0.268  0.873  0.750  1.0
  O  O22  1  0.708  0.121  0.250  1.0
  O  O23  1  0.216  0.368  0.750  1.0
  O  O24  1  0.520  0.500  0.502  1.0
  O  O25  1  0.020  0.749  0.002  1.0
  O  O26  1  0.480  0.001  0.502  1.0
  O  O27  1  0.980  0.249  0.002  1.0
  O  O28  1  0.520  0.501  0.998  1.0
  O  O29  1  0.020  0.749  0.498  1.0
  O  O30  1  0.480  0.001  0.998  1.0
  O  O31  1  0.980  0.249  0.498  1.0
  O  O32  1  0.768  0.377  0.250  1.0
  O  O33  1  0.276  0.626  0.750  1.0
  O  O34  1  0.716  0.882  0.250  1.0
  O  O35  1  0.208  0.129  0.750  1.0
  O  O36  1  0.292  0.621  0.250  1.0
  O  O37  1  0.784  0.868  0.750  1.0
  O  O38  1  0.224  0.124  0.250  1.0
  O  O39  1  0.732  0.373  0.750  1.0
[/CIF]
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The material structure described by Ba2TaMnO6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and four equivalent O(5) 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 Ta(1)O6 octahedra, and faces with four equivalent Mn(1)O6 octahedra. Ta(1) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) atoms to form TaO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 2-5°. Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with six equivalent Ta(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 2-5°. There are five inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1), one Ta(1), and one Mn(1) atom to form a mixture of distorted corner, face, and edge-sharing OBa4TaMn octahedra. The corner-sharing octahedral tilt angles range from 2-65°. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Ta(1), and one Mn(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Ba(1), one Ta(1), and one Mn(1) atom. In the fourth O site, O(4) is bonded to four equivalent Ba(1), one Ta(1), and one Mn(1) atom to form a mixture of distorted corner, face, and edge-sharing OBa4TaMn octahedra. The corner-sharing octahedral tilt angles range from 2-65°. In the fifth O site, O(5) is bonded in a distorted linear geometry to four equivalent Ba(1), one Ta(1), and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2TaMnO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.896
_cell_length_b   11.746
_cell_length_c   8.043
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.002
_symmetry_Int_Tables_number   1
_cell_volume   557.014
_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  0.013  0.500  0.000  1.0
  Ba  Ba1  1  0.513  0.750  0.500  1.0
  Ba  Ba2  1  0.987  0.000  0.000  1.0
  Ba  Ba3  1  0.487  0.250  0.500  1.0
  Ba  Ba4  1  0.013  0.500  0.500  1.0
  Ba  Ba5  1  0.513  0.750  1.000  1.0
  Ba  Ba6  1  0.987  0.000  0.500  1.0
  Ba  Ba7  1  0.487  0.250  1.000  1.0
  Ta  Ta8  1  0.516  0.500  0.250  1.0
  Ta  Ta9  1  0.016  0.750  0.750  1.0
  Ta  Ta10  1  0.484  0.000  0.250  1.0
  Ta  Ta11  1  0.984  0.250  0.750  1.0
  Mn  Mn12  1  0.512  0.501  0.750  1.0
  Mn  Mn13  1  0.012  0.749  0.250  1.0
  Mn  Mn14  1  0.488  0.001  0.750  1.0
  Mn  Mn15  1  0.988  0.249  0.250  1.0
  O  O16  1  0.284  0.382  0.250  1.0
  O  O17  1  0.792  0.629  0.750  1.0
  O  O18  1  0.232  0.877  0.250  1.0
  O  O19  1  0.724  0.126  0.750  1.0
  O  O20  1  0.775  0.624  0.250  1.0
  O  O21  1  0.268  0.873  0.750  1.0
  O  O22  1  0.708  0.121  0.250  1.0
  O  O23  1  0.216  0.368  0.750  1.0
  O  O24  1  0.520  0.500  0.502  1.0
  O  O25  1  0.020  0.749  0.002  1.0
  O  O26  1  0.480  0.001  0.502  1.0
  O  O27  1  0.980  0.249  0.002  1.0
  O  O28  1  0.520  0.501  0.998  1.0
  O  O29  1  0.020  0.749  0.498  1.0
  O  O30  1  0.480  0.001  0.998  1.0
  O  O31  1  0.980  0.249  0.498  1.0
  O  O32  1  0.768  0.377  0.250  1.0
  O  O33  1  0.276  0.626  0.750  1.0
  O  O34  1  0.716  0.882  0.250  1.0
  O  O35  1  0.208  0.129  0.750  1.0
  O  O36  1  0.292  0.621  0.250  1.0
  O  O37  1  0.784  0.868  0.750  1.0
  O  O38  1  0.224  0.124  0.250  1.0
  O  O39  1  0.732  0.373  0.750  1.0
[/CIF]
.