The compound described by Ba2Ca3Tl2(FeO3)4 crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded in a 9-coordinate geometry to one O(3), four equivalent O(1), and four equivalent O(4) atoms. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. In the second Ca site, Ca(2) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. In the second Fe site, Fe(2) is bonded in a distorted rectangular see-saw-like geometry to one O(4) and four equivalent O(1) atoms. Tl(1) is bonded in a distorted linear geometry to one O(4) and five equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Ca(1), and two equivalent Fe(2) atoms to form distorted OBa2Ca2Fe2 octahedra that share corners with two equivalent O(1)Ba2Ca2Fe2 octahedra, corners with six equivalent O(2)Ca4Fe2 octahedra,  an edgeedge with one O(2)Ca4Fe2 octahedra, edges with two equivalent O(1)Ba2Ca2Fe2 octahedra, and faces with four equivalent O(1)Ba2Ca2Fe2 octahedra. The corner-sharing octahedral tilt angles range from 2-68°. In the second O site, O(2) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Fe(1) atoms to form distorted OCa4Fe2 octahedra that share corners with six equivalent O(1)Ba2Ca2Fe2 octahedra, corners with eight equivalent O(2)Ca4Fe2 octahedra,  an edgeedge with one O(1)Ba2Ca2Fe2 octahedra, edges with three equivalent O(2)Ca4Fe2 octahedra, and faces with four equivalent O(2)Ca4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-68°. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Ba(1) and five equivalent Tl(1) atoms. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Fe(2), and one Tl(1) atom. is represented by the CIF card [CIF]
data_Ba2Ca3Tl2(FeO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.993
_cell_length_b   3.993
_cell_length_c   21.471
_cell_angle_alpha   95.336
_cell_angle_beta   95.336
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   339.382
_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  0.160  0.160  0.320  1.0
  Ba  Ba1  1  0.840  0.840  0.680  1.0
  Ca  Ca2  1  0.075  0.075  0.150  1.0
  Ca  Ca3  1  0.925  0.925  0.850  1.0
  Ca  Ca4  1  0.000  0.000  0.000  1.0
  Tl  Tl5  1  0.723  0.723  0.447  1.0
  Tl  Tl6  1  0.277  0.277  0.553  1.0
  Fe  Fe7  1  0.540  0.540  0.080  1.0
  Fe  Fe8  1  0.389  0.389  0.778  1.0
  Fe  Fe9  1  0.611  0.611  0.222  1.0
  Fe  Fe10  1  0.460  0.460  0.920  1.0
  O  O11  1  0.390  0.890  0.780  1.0
  O  O12  1  0.536  0.036  0.073  1.0
  O  O13  1  0.226  0.226  0.453  1.0
  O  O14  1  0.964  0.464  0.927  1.0
  O  O15  1  0.774  0.774  0.547  1.0
  O  O16  1  0.110  0.610  0.220  1.0
  O  O17  1  0.610  0.110  0.220  1.0
  O  O18  1  0.326  0.326  0.653  1.0
  O  O19  1  0.890  0.390  0.780  1.0
  O  O20  1  0.036  0.536  0.073  1.0
  O  O21  1  0.464  0.964  0.927  1.0
  O  O22  1  0.674  0.674  0.347  1.0
[/CIF]
.
The compound described by Ba2Ca3Tl2(FeO3)4 crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded in a 9-coordinate geometry to one O(3), four equivalent O(1), and four equivalent O(4) atoms. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. In the second Ca site, Ca(2) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. In the second Fe site, Fe(2) is bonded in a distorted rectangular see-saw-like geometry to one O(4) and four equivalent O(1) atoms. Tl(1) is bonded in a distorted linear geometry to one O(4) and five equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Ca(1), and two equivalent Fe(2) atoms to form distorted OBa2Ca2Fe2 octahedra that share corners with two equivalent O(1)Ba2Ca2Fe2 octahedra, corners with six equivalent O(2)Ca4Fe2 octahedra,  an edgeedge with one O(2)Ca4Fe2 octahedra, edges with two equivalent O(1)Ba2Ca2Fe2 octahedra, and faces with four equivalent O(1)Ba2Ca2Fe2 octahedra. The corner-sharing octahedral tilt angles range from 2-68°. In the second O site, O(2) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Fe(1) atoms to form distorted OCa4Fe2 octahedra that share corners with six equivalent O(1)Ba2Ca2Fe2 octahedra, corners with eight equivalent O(2)Ca4Fe2 octahedra,  an edgeedge with one O(1)Ba2Ca2Fe2 octahedra, edges with three equivalent O(2)Ca4Fe2 octahedra, and faces with four equivalent O(2)Ca4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-68°. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Ba(1) and five equivalent Tl(1) atoms. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Fe(2), and one Tl(1) atom. is represented by the CIF card [CIF]
data_Ba2Ca3Tl2(FeO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.993
_cell_length_b   3.993
_cell_length_c   21.471
_cell_angle_alpha   95.336
_cell_angle_beta   95.336
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   339.382
_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  0.160  0.160  0.320  1.0
  Ba  Ba1  1  0.840  0.840  0.680  1.0
  Ca  Ca2  1  0.075  0.075  0.150  1.0
  Ca  Ca3  1  0.925  0.925  0.850  1.0
  Ca  Ca4  1  0.000  0.000  0.000  1.0
  Tl  Tl5  1  0.723  0.723  0.447  1.0
  Tl  Tl6  1  0.277  0.277  0.553  1.0
  Fe  Fe7  1  0.540  0.540  0.080  1.0
  Fe  Fe8  1  0.389  0.389  0.778  1.0
  Fe  Fe9  1  0.611  0.611  0.222  1.0
  Fe  Fe10  1  0.460  0.460  0.920  1.0
  O  O11  1  0.390  0.890  0.780  1.0
  O  O12  1  0.536  0.036  0.073  1.0
  O  O13  1  0.226  0.226  0.453  1.0
  O  O14  1  0.964  0.464  0.927  1.0
  O  O15  1  0.774  0.774  0.547  1.0
  O  O16  1  0.110  0.610  0.220  1.0
  O  O17  1  0.610  0.110  0.220  1.0
  O  O18  1  0.326  0.326  0.653  1.0
  O  O19  1  0.890  0.390  0.780  1.0
  O  O20  1  0.036  0.536  0.073  1.0
  O  O21  1  0.464  0.964  0.927  1.0
  O  O22  1  0.674  0.674  0.347  1.0
[/CIF]
.