The material structure described by Ba2Ca3V4Tl2O12 crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded to one O(3) and four equivalent O(4) atoms to form distorted BaO5 square pyramids that share corners with four equivalent Ba(1)O5 square pyramids, corners with four equivalent V(2)O5 square pyramids, corners with five equivalent Tl(1)O5 square pyramids, and edges with four equivalent Ba(1)O5 square pyramids. 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 V sites. In the first V site, V(1) is bonded in a rectangular see-saw-like geometry to four equivalent O(2) atoms. In the second V site, V(2) is bonded to one O(4) and four equivalent O(1) atoms to form VO5 square pyramids that share corners with four equivalent Ba(1)O5 square pyramids and corners with four equivalent V(2)O5 square pyramids. Tl(1) is bonded to five equivalent O(3) atoms to form distorted TlO5 square pyramids that share corners with four equivalent Tl(1)O5 square pyramids, corners with five equivalent Ba(1)O5 square pyramids, and edges with eight equivalent Tl(1)O5 square pyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to two equivalent Ca(1) and two equivalent V(2) atoms. In the second O site, O(2) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent V(1) atoms to form a mixture of distorted edge, corner, and face-sharing OCa4V2 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 distorted OBaTl5 octahedra that share corners with four equivalent O(3)BaTl5 octahedra, corners with four equivalent O(4)Ba4V square pyramids, and edges with eight equivalent O(3)BaTl5 octahedra. The corner-sharing octahedral tilt angles are 8°. In the fourth O site, O(4) is bonded to four equivalent Ba(1) and one V(2) atom to form distorted OBa4V square pyramids that share corners with four equivalent O(3)BaTl5 octahedra, corners with four equivalent O(4)Ba4V square pyramids, and edges with four equivalent O(4)Ba4V square pyramids. The corner-sharing octahedral tilt angles are 82°. is represented by the CIF card [CIF]
data_Ba2Ca3Tl2V4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   22.853
_cell_length_b   22.853
_cell_length_c   22.853
_cell_angle_alpha   170.113
_cell_angle_beta   170.113
_cell_angle_gamma   13.999
_symmetry_Int_Tables_number   1
_cell_volume   351.865
_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  0.164  0.164  0.000  1.0
  Ba  Ba1  1  0.836  0.836  0.000  1.0
  Ca  Ca2  1  0.077  0.077  0.000  1.0
  Ca  Ca3  1  0.923  0.923  0.000  1.0
  Ca  Ca4  1  0.000  0.000  0.000  1.0
  Tl  Tl5  1  0.725  0.725  0.000  1.0
  Tl  Tl6  1  0.275  0.275  0.000  1.0
  V  V7  1  0.537  0.537  0.000  1.0
  V  V8  1  0.386  0.386  0.000  1.0
  V  V9  1  0.614  0.614  0.000  1.0
  V  V10  1  0.463  0.463  0.000  1.0
  O  O11  1  0.894  0.394  0.500  1.0
  O  O12  1  0.035  0.535  0.500  1.0
  O  O13  1  0.221  0.221  0.000  1.0
  O  O14  1  0.465  0.965  0.500  1.0
  O  O15  1  0.779  0.779  0.000  1.0
  O  O16  1  0.606  0.106  0.500  1.0
  O  O17  1  0.106  0.606  0.500  1.0
  O  O18  1  0.344  0.344  0.000  1.0
  O  O19  1  0.394  0.894  0.500  1.0
  O  O20  1  0.535  0.035  0.500  1.0
  O  O21  1  0.965  0.465  0.500  1.0
  O  O22  1  0.656  0.656  0.000  1.0
[/CIF]
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The material structure described by Ba2Ca3V4Tl2O12 crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded to one O(3) and four equivalent O(4) atoms to form distorted BaO5 square pyramids that share corners with four equivalent Ba(1)O5 square pyramids, corners with four equivalent V(2)O5 square pyramids, corners with five equivalent Tl(1)O5 square pyramids, and edges with four equivalent Ba(1)O5 square pyramids. 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 V sites. In the first V site, V(1) is bonded in a rectangular see-saw-like geometry to four equivalent O(2) atoms. In the second V site, V(2) is bonded to one O(4) and four equivalent O(1) atoms to form VO5 square pyramids that share corners with four equivalent Ba(1)O5 square pyramids and corners with four equivalent V(2)O5 square pyramids. Tl(1) is bonded to five equivalent O(3) atoms to form distorted TlO5 square pyramids that share corners with four equivalent Tl(1)O5 square pyramids, corners with five equivalent Ba(1)O5 square pyramids, and edges with eight equivalent Tl(1)O5 square pyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to two equivalent Ca(1) and two equivalent V(2) atoms. In the second O site, O(2) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent V(1) atoms to form a mixture of distorted edge, corner, and face-sharing OCa4V2 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 distorted OBaTl5 octahedra that share corners with four equivalent O(3)BaTl5 octahedra, corners with four equivalent O(4)Ba4V square pyramids, and edges with eight equivalent O(3)BaTl5 octahedra. The corner-sharing octahedral tilt angles are 8°. In the fourth O site, O(4) is bonded to four equivalent Ba(1) and one V(2) atom to form distorted OBa4V square pyramids that share corners with four equivalent O(3)BaTl5 octahedra, corners with four equivalent O(4)Ba4V square pyramids, and edges with four equivalent O(4)Ba4V square pyramids. The corner-sharing octahedral tilt angles are 82°. is represented by the CIF card [CIF]
data_Ba2Ca3Tl2V4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   22.853
_cell_length_b   22.853
_cell_length_c   22.853
_cell_angle_alpha   170.113
_cell_angle_beta   170.113
_cell_angle_gamma   13.999
_symmetry_Int_Tables_number   1
_cell_volume   351.865
_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  0.164  0.164  0.000  1.0
  Ba  Ba1  1  0.836  0.836  0.000  1.0
  Ca  Ca2  1  0.077  0.077  0.000  1.0
  Ca  Ca3  1  0.923  0.923  0.000  1.0
  Ca  Ca4  1  0.000  0.000  0.000  1.0
  Tl  Tl5  1  0.725  0.725  0.000  1.0
  Tl  Tl6  1  0.275  0.275  0.000  1.0
  V  V7  1  0.537  0.537  0.000  1.0
  V  V8  1  0.386  0.386  0.000  1.0
  V  V9  1  0.614  0.614  0.000  1.0
  V  V10  1  0.463  0.463  0.000  1.0
  O  O11  1  0.894  0.394  0.500  1.0
  O  O12  1  0.035  0.535  0.500  1.0
  O  O13  1  0.221  0.221  0.000  1.0
  O  O14  1  0.465  0.965  0.500  1.0
  O  O15  1  0.779  0.779  0.000  1.0
  O  O16  1  0.606  0.106  0.500  1.0
  O  O17  1  0.106  0.606  0.500  1.0
  O  O18  1  0.344  0.344  0.000  1.0
  O  O19  1  0.394  0.894  0.500  1.0
  O  O20  1  0.535  0.035  0.500  1.0
  O  O21  1  0.965  0.465  0.500  1.0
  O  O22  1  0.656  0.656  0.000  1.0
[/CIF]
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