The crystal structure described by BaTiFe3(BiO4)3 crystallizes in the trigonal R3 space group. Ba(1) is bonded to three equivalent O(3), three equivalent O(4), and six equivalent O(1) atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra,  a faceface with one Fe(1)O6 octahedra,  a faceface with one Fe(3)O6 octahedra, faces with three equivalent Ti(1)O6 octahedra, and faces with three equivalent Fe(2)O6 octahedra. Ti(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form distorted TiO6 octahedra that share corners with three equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra, and faces with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 19-22°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form FeO6 octahedra that share corners with three equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra, and  a faceface with one Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 23-26°. In the second Fe site, Fe(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form FeO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and faces with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 19-23°. In the third Fe site, Fe(3) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form FeO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and  a faceface with one Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 22-26°. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(4) atoms. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(4) atoms. In the third Bi site, Bi(3) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Ti(1), one Fe(2), and one Bi(2) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Fe(1), one Fe(3), one Bi(1), and one Bi(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one Ti(1), one Fe(3), and one Bi(3) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ba(1), one Fe(1), one Fe(2), one Bi(1), and one Bi(2) atom. is represented by the CIF file [CIF]
data_BaTiFe3(BiO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.980
_cell_length_b   9.980
_cell_length_c   9.980
_cell_angle_alpha   32.996
_cell_angle_beta   32.996
_cell_angle_gamma   32.996
_symmetry_Int_Tables_number   1
_cell_volume   262.341
_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  0.259  0.259  0.259  1.0
  Ti  Ti1  1  0.879  0.879  0.879  1.0
  Fe  Fe2  1  0.386  0.386  0.386  1.0
  Fe  Fe3  1  0.634  0.634  0.634  1.0
  Fe  Fe4  1  0.137  0.137  0.137  1.0
  Bi  Bi5  1  0.744  0.744  0.744  1.0
  Bi  Bi6  1  0.993  0.993  0.993  1.0
  Bi  Bi7  1  0.493  0.493  0.493  1.0
  O  O8  1  0.800  0.754  0.248  1.0
  O  O9  1  0.351  0.206  0.751  1.0
  O  O10  1  0.754  0.248  0.800  1.0
  O  O11  1  0.206  0.751  0.351  1.0
  O  O12  1  0.248  0.800  0.754  1.0
  O  O13  1  0.751  0.351  0.206  1.0
  O  O14  1  0.074  0.519  0.952  1.0
  O  O15  1  0.584  0.005  0.464  1.0
  O  O16  1  0.519  0.952  0.074  1.0
  O  O17  1  0.005  0.464  0.584  1.0
  O  O18  1  0.952  0.074  0.519  1.0
  O  O19  1  0.464  0.584  0.005  1.0
[/CIF]
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The crystal structure described by BaTiFe3(BiO4)3 crystallizes in the trigonal R3 space group. Ba(1) is bonded to three equivalent O(3), three equivalent O(4), and six equivalent O(1) atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra,  a faceface with one Fe(1)O6 octahedra,  a faceface with one Fe(3)O6 octahedra, faces with three equivalent Ti(1)O6 octahedra, and faces with three equivalent Fe(2)O6 octahedra. Ti(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form distorted TiO6 octahedra that share corners with three equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra, and faces with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 19-22°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form FeO6 octahedra that share corners with three equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra, and  a faceface with one Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 23-26°. In the second Fe site, Fe(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form FeO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and faces with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 19-23°. In the third Fe site, Fe(3) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form FeO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and  a faceface with one Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 22-26°. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(4) atoms. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(4) atoms. In the third Bi site, Bi(3) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Ti(1), one Fe(2), and one Bi(2) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Fe(1), one Fe(3), one Bi(1), and one Bi(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one Ti(1), one Fe(3), and one Bi(3) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ba(1), one Fe(1), one Fe(2), one Bi(1), and one Bi(2) atom. is represented by the CIF file [CIF]
data_BaTiFe3(BiO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.980
_cell_length_b   9.980
_cell_length_c   9.980
_cell_angle_alpha   32.996
_cell_angle_beta   32.996
_cell_angle_gamma   32.996
_symmetry_Int_Tables_number   1
_cell_volume   262.341
_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  0.259  0.259  0.259  1.0
  Ti  Ti1  1  0.879  0.879  0.879  1.0
  Fe  Fe2  1  0.386  0.386  0.386  1.0
  Fe  Fe3  1  0.634  0.634  0.634  1.0
  Fe  Fe4  1  0.137  0.137  0.137  1.0
  Bi  Bi5  1  0.744  0.744  0.744  1.0
  Bi  Bi6  1  0.993  0.993  0.993  1.0
  Bi  Bi7  1  0.493  0.493  0.493  1.0
  O  O8  1  0.800  0.754  0.248  1.0
  O  O9  1  0.351  0.206  0.751  1.0
  O  O10  1  0.754  0.248  0.800  1.0
  O  O11  1  0.206  0.751  0.351  1.0
  O  O12  1  0.248  0.800  0.754  1.0
  O  O13  1  0.751  0.351  0.206  1.0
  O  O14  1  0.074  0.519  0.952  1.0
  O  O15  1  0.584  0.005  0.464  1.0
  O  O16  1  0.519  0.952  0.074  1.0
  O  O17  1  0.005  0.464  0.584  1.0
  O  O18  1  0.952  0.074  0.519  1.0
  O  O19  1  0.464  0.584  0.005  1.0
[/CIF]
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