The material described by Ba2TiFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P3m1 space group. There are six inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent O(2), three equivalent O(5), and six equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(6)O12 cuboctahedra, corners with six equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Fe(3)O6 octahedra,  a faceface with one Ba(4)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(5)O12 cuboctahedra,  a faceface with one Fe(1)O6 octahedra, faces with three equivalent Ti(2)O6 octahedra, and faces with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 8°. In the second Ba site, Ba(2) is bonded to three equivalent O(1), three equivalent O(6), and six equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(5)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Ti(1)O6 octahedra,  a faceface with one Ba(3)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(6)O12 cuboctahedra,  a faceface with one Fe(2)O6 octahedra, faces with three equivalent Ti(2)O6 octahedra, and faces with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the third Ba site, Ba(3) is bonded to three equivalent O(4), three equivalent O(6), and six equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(5)O12 cuboctahedra, corners with six equivalent Ba(3)O12 cuboctahedra, corners with three equivalent Fe(1)O6 octahedra,  a faceface with one Ba(2)O12 cuboctahedra, faces with three equivalent Ba(4)O12 cuboctahedra, faces with three equivalent Ba(6)O12 cuboctahedra,  a faceface with one Fe(3)O6 octahedra, faces with three equivalent Ti(1)O6 octahedra, and faces with three equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. In the fourth Ba site, Ba(4) is bonded to three equivalent O(3), three equivalent O(5), and six equivalent O(4) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(6)O12 cuboctahedra, corners with six equivalent Ba(4)O12 cuboctahedra, corners with three equivalent Fe(2)O6 octahedra,  a faceface with one Ba(1)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Ba(5)O12 cuboctahedra,  a faceface with one Ti(1)O6 octahedra, faces with three equivalent Ti(3)O6 octahedra, and faces with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. In the fifth Ba site, Ba(5) is bonded to three equivalent O(1), three equivalent O(4), and six equivalent O(5) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Ba(3)O12 cuboctahedra, corners with six equivalent Ba(5)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(4)O12 cuboctahedra,  a faceface with one Ti(2)O6 octahedra,  a faceface with one Ti(3)O6 octahedra, faces with three equivalent Fe(2)O6 octahedra, and faces with three equivalent Fe(3)O6 octahedra. In the sixth Ba site, Ba(6) is bonded to three equivalent O(2), three equivalent O(3), and six equivalent O(6) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Ba(4)O12 cuboctahedra, corners with six equivalent Ba(6)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra,  a faceface with one Ti(2)O6 octahedra,  a faceface with one Ti(3)O6 octahedra, faces with three equivalent Ti(1)O6 octahedra, and faces with three equivalent Fe(1)O6 octahedra. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form TiO6 octahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Ti(3)O6 octahedra,  a faceface with one Ba(4)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Ba(6)O12 cuboctahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. In the second Ti site, Ti(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TiO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra,  a faceface with one Ba(5)O12 cuboctahedra,  a faceface with one Ba(6)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, and faces with three equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 2-3°. In the third Ti site, Ti(3) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form TiO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra,  a faceface with one Ba(5)O12 cuboctahedra,  a faceface with one Ba(6)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, and faces with three equivalent Ba(4)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-7°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(2) and three equivalent O(6) atoms to form FeO6 octahedra that share corners with three equivalent Ba(3)O12 cuboctahedra, corners with three equivalent Ti(2)O6 octahedra,  a faceface with one Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(6)O12 cuboctahedra, and  a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second Fe site, Fe(2) is bonded to three equivalent O(1) and three equivalent O(5) atoms to form FeO6 octahedra that share corners with three equivalent Ba(4)O12 cuboctahedra, corners with three equivalent Ti(2)O6 octahedra,  a faceface with one Ba(2)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(5)O12 cuboctahedra, and  a faceface with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the third Fe site, Fe(3) is bonded to three equivalent O(4) and three equivalent O(5) atoms to form FeO6 octahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Ti(3)O6 octahedra,  a faceface with one Ba(3)O12 cuboctahedra, faces with three equivalent Ba(4)O12 cuboctahedra, faces with three equivalent Ba(5)O12 cuboctahedra, and  a faceface with one Fe(2)O6 octahedra. The corner-sharing octahedra are not tilted. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Ba(2), one Ba(5), two equivalent Ba(1), one Ti(2), and one Fe(2) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Ba(1), one Ba(6), two equivalent Ba(2), one Ti(2), and one Fe(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Ba(4), one Ba(6), two equivalent Ba(3), one Ti(1), and one Ti(3) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Ba(3), one Ba(5), two equivalent Ba(4), one Ti(3), and one Fe(3) atom. In the fifth O site, O(5) is bonded to one Ba(1), one Ba(4), two equivalent Ba(5), one Fe(2), and one Fe(3) atom to form a mixture of distorted face and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 6-60°. In the sixth O site, O(6) is bonded to one Ba(2), one Ba(3), two equivalent Ba(6), one Ti(1), and one Fe(1) atom to form a mixture of distorted face and corner-sharing OBa4TiFe octahedra. The corner-sharing octahedral tilt angles range from 7-60°. is represented by the CIF file [CIF]
data_Ba2TiFeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.762
_cell_length_b   5.762
_cell_length_c   14.198
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   408.273
_cell_formula_units_Z   3
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  0.667  0.333  0.591  1.0
  Ba  Ba1  1  0.333  0.667  0.408  1.0
  Ba  Ba2  1  0.333  0.667  0.091  1.0
  Ba  Ba3  1  0.667  0.333  0.906  1.0
  Ba  Ba4  1  0.000  0.000  0.747  1.0
  Ba  Ba5  1  0.000  0.000  0.252  1.0
  Ti  Ti6  1  0.667  0.333  0.150  1.0
  Ti  Ti7  1  0.000  0.000  0.500  1.0
  Ti  Ti8  1  0.000  0.000  0.994  1.0
  Fe  Fe9  1  0.667  0.333  0.345  1.0
  Fe  Fe10  1  0.333  0.667  0.655  1.0
  Fe  Fe11  1  0.333  0.667  0.846  1.0
  O  O12  1  0.164  0.328  0.580  1.0
  O  O13  1  0.164  0.836  0.580  1.0
  O  O14  1  0.672  0.836  0.580  1.0
  O  O15  1  0.835  0.669  0.420  1.0
  O  O16  1  0.835  0.165  0.420  1.0
  O  O17  1  0.331  0.165  0.420  1.0
  O  O18  1  0.833  0.665  0.083  1.0
  O  O19  1  0.833  0.167  0.083  1.0
  O  O20  1  0.335  0.167  0.083  1.0
  O  O21  1  0.163  0.325  0.923  1.0
  O  O22  1  0.163  0.837  0.923  1.0
  O  O23  1  0.675  0.837  0.923  1.0
  O  O24  1  0.484  0.969  0.748  1.0
  O  O25  1  0.484  0.516  0.748  1.0
  O  O26  1  0.031  0.516  0.748  1.0
  O  O27  1  0.518  0.036  0.253  1.0
  O  O28  1  0.518  0.482  0.253  1.0
  O  O29  1  0.964  0.482  0.253  1.0
[/CIF]
.
The material described by Ba2TiFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P3m1 space group. There are six inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent O(2), three equivalent O(5), and six equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(6)O12 cuboctahedra, corners with six equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Fe(3)O6 octahedra,  a faceface with one Ba(4)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(5)O12 cuboctahedra,  a faceface with one Fe(1)O6 octahedra, faces with three equivalent Ti(2)O6 octahedra, and faces with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 8°. In the second Ba site, Ba(2) is bonded to three equivalent O(1), three equivalent O(6), and six equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(5)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Ti(1)O6 octahedra,  a faceface with one Ba(3)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(6)O12 cuboctahedra,  a faceface with one Fe(2)O6 octahedra, faces with three equivalent Ti(2)O6 octahedra, and faces with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the third Ba site, Ba(3) is bonded to three equivalent O(4), three equivalent O(6), and six equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(5)O12 cuboctahedra, corners with six equivalent Ba(3)O12 cuboctahedra, corners with three equivalent Fe(1)O6 octahedra,  a faceface with one Ba(2)O12 cuboctahedra, faces with three equivalent Ba(4)O12 cuboctahedra, faces with three equivalent Ba(6)O12 cuboctahedra,  a faceface with one Fe(3)O6 octahedra, faces with three equivalent Ti(1)O6 octahedra, and faces with three equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. In the fourth Ba site, Ba(4) is bonded to three equivalent O(3), three equivalent O(5), and six equivalent O(4) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(6)O12 cuboctahedra, corners with six equivalent Ba(4)O12 cuboctahedra, corners with three equivalent Fe(2)O6 octahedra,  a faceface with one Ba(1)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Ba(5)O12 cuboctahedra,  a faceface with one Ti(1)O6 octahedra, faces with three equivalent Ti(3)O6 octahedra, and faces with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. In the fifth Ba site, Ba(5) is bonded to three equivalent O(1), three equivalent O(4), and six equivalent O(5) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Ba(3)O12 cuboctahedra, corners with six equivalent Ba(5)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(4)O12 cuboctahedra,  a faceface with one Ti(2)O6 octahedra,  a faceface with one Ti(3)O6 octahedra, faces with three equivalent Fe(2)O6 octahedra, and faces with three equivalent Fe(3)O6 octahedra. In the sixth Ba site, Ba(6) is bonded to three equivalent O(2), three equivalent O(3), and six equivalent O(6) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Ba(4)O12 cuboctahedra, corners with six equivalent Ba(6)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra,  a faceface with one Ti(2)O6 octahedra,  a faceface with one Ti(3)O6 octahedra, faces with three equivalent Ti(1)O6 octahedra, and faces with three equivalent Fe(1)O6 octahedra. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form TiO6 octahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Ti(3)O6 octahedra,  a faceface with one Ba(4)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Ba(6)O12 cuboctahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. In the second Ti site, Ti(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TiO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra,  a faceface with one Ba(5)O12 cuboctahedra,  a faceface with one Ba(6)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, and faces with three equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 2-3°. In the third Ti site, Ti(3) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form TiO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra,  a faceface with one Ba(5)O12 cuboctahedra,  a faceface with one Ba(6)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, and faces with three equivalent Ba(4)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-7°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(2) and three equivalent O(6) atoms to form FeO6 octahedra that share corners with three equivalent Ba(3)O12 cuboctahedra, corners with three equivalent Ti(2)O6 octahedra,  a faceface with one Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(6)O12 cuboctahedra, and  a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second Fe site, Fe(2) is bonded to three equivalent O(1) and three equivalent O(5) atoms to form FeO6 octahedra that share corners with three equivalent Ba(4)O12 cuboctahedra, corners with three equivalent Ti(2)O6 octahedra,  a faceface with one Ba(2)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(5)O12 cuboctahedra, and  a faceface with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the third Fe site, Fe(3) is bonded to three equivalent O(4) and three equivalent O(5) atoms to form FeO6 octahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Ti(3)O6 octahedra,  a faceface with one Ba(3)O12 cuboctahedra, faces with three equivalent Ba(4)O12 cuboctahedra, faces with three equivalent Ba(5)O12 cuboctahedra, and  a faceface with one Fe(2)O6 octahedra. The corner-sharing octahedra are not tilted. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Ba(2), one Ba(5), two equivalent Ba(1), one Ti(2), and one Fe(2) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Ba(1), one Ba(6), two equivalent Ba(2), one Ti(2), and one Fe(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Ba(4), one Ba(6), two equivalent Ba(3), one Ti(1), and one Ti(3) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Ba(3), one Ba(5), two equivalent Ba(4), one Ti(3), and one Fe(3) atom. In the fifth O site, O(5) is bonded to one Ba(1), one Ba(4), two equivalent Ba(5), one Fe(2), and one Fe(3) atom to form a mixture of distorted face and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 6-60°. In the sixth O site, O(6) is bonded to one Ba(2), one Ba(3), two equivalent Ba(6), one Ti(1), and one Fe(1) atom to form a mixture of distorted face and corner-sharing OBa4TiFe octahedra. The corner-sharing octahedral tilt angles range from 7-60°. is represented by the CIF file [CIF]
data_Ba2TiFeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.762
_cell_length_b   5.762
_cell_length_c   14.198
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   408.273
_cell_formula_units_Z   3
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  0.667  0.333  0.591  1.0
  Ba  Ba1  1  0.333  0.667  0.408  1.0
  Ba  Ba2  1  0.333  0.667  0.091  1.0
  Ba  Ba3  1  0.667  0.333  0.906  1.0
  Ba  Ba4  1  0.000  0.000  0.747  1.0
  Ba  Ba5  1  0.000  0.000  0.252  1.0
  Ti  Ti6  1  0.667  0.333  0.150  1.0
  Ti  Ti7  1  0.000  0.000  0.500  1.0
  Ti  Ti8  1  0.000  0.000  0.994  1.0
  Fe  Fe9  1  0.667  0.333  0.345  1.0
  Fe  Fe10  1  0.333  0.667  0.655  1.0
  Fe  Fe11  1  0.333  0.667  0.846  1.0
  O  O12  1  0.164  0.328  0.580  1.0
  O  O13  1  0.164  0.836  0.580  1.0
  O  O14  1  0.672  0.836  0.580  1.0
  O  O15  1  0.835  0.669  0.420  1.0
  O  O16  1  0.835  0.165  0.420  1.0
  O  O17  1  0.331  0.165  0.420  1.0
  O  O18  1  0.833  0.665  0.083  1.0
  O  O19  1  0.833  0.167  0.083  1.0
  O  O20  1  0.335  0.167  0.083  1.0
  O  O21  1  0.163  0.325  0.923  1.0
  O  O22  1  0.163  0.837  0.923  1.0
  O  O23  1  0.675  0.837  0.923  1.0
  O  O24  1  0.484  0.969  0.748  1.0
  O  O25  1  0.484  0.516  0.748  1.0
  O  O26  1  0.031  0.516  0.748  1.0
  O  O27  1  0.518  0.036  0.253  1.0
  O  O28  1  0.518  0.482  0.253  1.0
  O  O29  1  0.964  0.482  0.253  1.0
[/CIF]
.