The compound described by Ba2TiMnO6 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent O(2) and nine equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with six equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Mn(1)O6 octahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Mn(2)O6 octahedra, and faces with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 9°. In the second Ba site, Ba(2) is bonded to three equivalent O(1) and nine equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Ti(1)O6 octahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra,  a faceface with one Mn(2)O6 octahedra, faces with three equivalent Ti(1)O6 octahedra, and faces with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 8°. Ti(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TiO6 octahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Mn(2)O6 octahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and  a faceface with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to six equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(2)O12 cuboctahedra, and faces with two equivalent Ti(1)O6 octahedra. In the second Mn site, Mn(2) is bonded to six equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, faces with two equivalent Ba(2)O12 cuboctahedra, and faces with six equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Ba(2), three equivalent Ba(1), one Ti(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Ba(1), three equivalent Ba(2), one Ti(1), and one Mn(1) atom. is represented by the CIF file [CIF]
data_Ba2TiMnO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.762
_cell_length_b   5.762
_cell_length_c   9.984
_cell_angle_alpha   73.226
_cell_angle_beta   73.222
_cell_angle_gamma   59.999
_symmetry_Int_Tables_number   1
_cell_volume   270.670
_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  0.715  0.715  0.856  1.0
  Ba  Ba1  1  0.285  0.285  0.144  1.0
  Ba  Ba2  1  0.871  0.871  0.388  1.0
  Ba  Ba3  1  0.129  0.129  0.612  1.0
  Mn  Mn4  1  0.500  0.500  0.500  1.0
  Mn  Mn5  1  1.000  0.000  0.000  1.0
  O  O6  1  0.203  0.712  0.882  1.0
  O  O7  1  0.203  0.203  0.882  1.0
  O  O8  1  0.712  0.203  0.882  1.0
  O  O9  1  0.797  0.288  0.118  1.0
  O  O10  1  0.797  0.797  0.118  1.0
  O  O11  1  0.288  0.797  0.118  1.0
  O  O12  1  0.395  0.841  0.369  1.0
  O  O13  1  0.395  0.395  0.369  1.0
  O  O14  1  0.841  0.395  0.369  1.0
  O  O15  1  0.605  0.159  0.631  1.0
  O  O16  1  0.605  0.605  0.631  1.0
  O  O17  1  0.159  0.605  0.631  1.0
  Ti  Ti18  1  0.593  0.593  0.221  1.0
  Ti  Ti19  1  0.407  0.407  0.779  1.0
[/CIF]
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The compound described by Ba2TiMnO6 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent O(2) and nine equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with six equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Mn(1)O6 octahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Mn(2)O6 octahedra, and faces with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 9°. In the second Ba site, Ba(2) is bonded to three equivalent O(1) and nine equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Ti(1)O6 octahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra,  a faceface with one Mn(2)O6 octahedra, faces with three equivalent Ti(1)O6 octahedra, and faces with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 8°. Ti(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TiO6 octahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Mn(2)O6 octahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and  a faceface with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to six equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(2)O12 cuboctahedra, and faces with two equivalent Ti(1)O6 octahedra. In the second Mn site, Mn(2) is bonded to six equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, faces with two equivalent Ba(2)O12 cuboctahedra, and faces with six equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Ba(2), three equivalent Ba(1), one Ti(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Ba(1), three equivalent Ba(2), one Ti(1), and one Mn(1) atom. is represented by the CIF file [CIF]
data_Ba2TiMnO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.762
_cell_length_b   5.762
_cell_length_c   9.984
_cell_angle_alpha   73.226
_cell_angle_beta   73.222
_cell_angle_gamma   59.999
_symmetry_Int_Tables_number   1
_cell_volume   270.670
_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  0.715  0.715  0.856  1.0
  Ba  Ba1  1  0.285  0.285  0.144  1.0
  Ba  Ba2  1  0.871  0.871  0.388  1.0
  Ba  Ba3  1  0.129  0.129  0.612  1.0
  Mn  Mn4  1  0.500  0.500  0.500  1.0
  Mn  Mn5  1  1.000  0.000  0.000  1.0
  O  O6  1  0.203  0.712  0.882  1.0
  O  O7  1  0.203  0.203  0.882  1.0
  O  O8  1  0.712  0.203  0.882  1.0
  O  O9  1  0.797  0.288  0.118  1.0
  O  O10  1  0.797  0.797  0.118  1.0
  O  O11  1  0.288  0.797  0.118  1.0
  O  O12  1  0.395  0.841  0.369  1.0
  O  O13  1  0.395  0.395  0.369  1.0
  O  O14  1  0.841  0.395  0.369  1.0
  O  O15  1  0.605  0.159  0.631  1.0
  O  O16  1  0.605  0.605  0.631  1.0
  O  O17  1  0.159  0.605  0.631  1.0
  Ti  Ti18  1  0.593  0.593  0.221  1.0
  Ti  Ti19  1  0.407  0.407  0.779  1.0
[/CIF]
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