The material described by Ba2Ca3Cr4Tl2O12 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 distorted 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 Cr sites. In the first Cr site, Cr(1) is bonded in a rectangular see-saw-like geometry to four equivalent O(2) atoms. In the second Cr site, Cr(2) is bonded to one O(4) and four equivalent O(1) atoms to form corner-sharing CrO5 square pyramids. Tl(1) is bonded in a distorted single-bond geometry to five equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Ca(1), and two equivalent Cr(2) atoms. In the second O site, O(2) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Cr(1) atoms to form a mixture of distorted edge, face, and corner-sharing OCa4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the third O site, O(3) is bonded to one Ba(1) and five equivalent Tl(1) atoms to form a mixture of distorted edge and corner-sharing OBaTl5 octahedra. The corner-sharing octahedral tilt angles are 5°. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to four equivalent Ba(1) and one Cr(2) atom. is represented by the CIF file [CIF]
data_Ba2Ca3Tl2Cr4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.957
_cell_length_b   3.957
_cell_length_c   22.381
_cell_angle_alpha   95.072
_cell_angle_beta   95.072
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   347.694
_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  0.161  0.161  0.322  1.0
  Ba  Ba1  1  0.839  0.839  0.678  1.0
  Ca  Ca2  1  0.077  0.077  0.154  1.0
  Ca  Ca3  1  0.923  0.923  0.846  1.0
  Ca  Ca4  1  0.000  0.000  0.000  1.0
  Tl  Tl5  1  0.724  0.724  0.448  1.0
  Tl  Tl6  1  0.276  0.276  0.552  1.0
  Cr  Cr7  1  0.538  0.538  0.076  1.0
  Cr  Cr8  1  0.385  0.385  0.769  1.0
  Cr  Cr9  1  0.615  0.615  0.231  1.0
  Cr  Cr10  1  0.462  0.462  0.924  1.0
  O  O11  1  0.393  0.893  0.786  1.0
  O  O12  1  0.535  0.035  0.071  1.0
  O  O13  1  0.222  0.222  0.443  1.0
  O  O14  1  0.965  0.465  0.929  1.0
  O  O15  1  0.778  0.778  0.557  1.0
  O  O16  1  0.107  0.607  0.214  1.0
  O  O17  1  0.607  0.107  0.214  1.0
  O  O18  1  0.341  0.341  0.683  1.0
  O  O19  1  0.893  0.393  0.786  1.0
  O  O20  1  0.035  0.535  0.071  1.0
  O  O21  1  0.465  0.965  0.929  1.0
  O  O22  1  0.659  0.659  0.317  1.0
[/CIF]
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The material described by Ba2Ca3Cr4Tl2O12 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 distorted 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 Cr sites. In the first Cr site, Cr(1) is bonded in a rectangular see-saw-like geometry to four equivalent O(2) atoms. In the second Cr site, Cr(2) is bonded to one O(4) and four equivalent O(1) atoms to form corner-sharing CrO5 square pyramids. Tl(1) is bonded in a distorted single-bond geometry to five equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Ca(1), and two equivalent Cr(2) atoms. In the second O site, O(2) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Cr(1) atoms to form a mixture of distorted edge, face, and corner-sharing OCa4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the third O site, O(3) is bonded to one Ba(1) and five equivalent Tl(1) atoms to form a mixture of distorted edge and corner-sharing OBaTl5 octahedra. The corner-sharing octahedral tilt angles are 5°. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to four equivalent Ba(1) and one Cr(2) atom. is represented by the CIF file [CIF]
data_Ba2Ca3Tl2Cr4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.957
_cell_length_b   3.957
_cell_length_c   22.381
_cell_angle_alpha   95.072
_cell_angle_beta   95.072
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   347.694
_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  0.161  0.161  0.322  1.0
  Ba  Ba1  1  0.839  0.839  0.678  1.0
  Ca  Ca2  1  0.077  0.077  0.154  1.0
  Ca  Ca3  1  0.923  0.923  0.846  1.0
  Ca  Ca4  1  0.000  0.000  0.000  1.0
  Tl  Tl5  1  0.724  0.724  0.448  1.0
  Tl  Tl6  1  0.276  0.276  0.552  1.0
  Cr  Cr7  1  0.538  0.538  0.076  1.0
  Cr  Cr8  1  0.385  0.385  0.769  1.0
  Cr  Cr9  1  0.615  0.615  0.231  1.0
  Cr  Cr10  1  0.462  0.462  0.924  1.0
  O  O11  1  0.393  0.893  0.786  1.0
  O  O12  1  0.535  0.035  0.071  1.0
  O  O13  1  0.222  0.222  0.443  1.0
  O  O14  1  0.965  0.465  0.929  1.0
  O  O15  1  0.778  0.778  0.557  1.0
  O  O16  1  0.107  0.607  0.214  1.0
  O  O17  1  0.607  0.107  0.214  1.0
  O  O18  1  0.341  0.341  0.683  1.0
  O  O19  1  0.893  0.393  0.786  1.0
  O  O20  1  0.035  0.535  0.071  1.0
  O  O21  1  0.465  0.965  0.929  1.0
  O  O22  1  0.659  0.659  0.317  1.0
[/CIF]
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