The material described by Ba2Ca3Mn4Tl2O12 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 Mn sites. In the first Mn site, Mn(1) is bonded in a rectangular see-saw-like geometry to four equivalent O(2) atoms. In the second Mn site, Mn(2) is bonded to one O(4) and four equivalent O(1) atoms to form MnO5 square pyramids that share  a cornercorner with one Tl(1)O6 octahedra and corners with four equivalent Mn(2)O5 square pyramids. The corner-sharing octahedra are not tilted. Tl(1) is bonded to one O(4) and five equivalent O(3) atoms to form distorted TlO6 octahedra that share corners with four equivalent Tl(1)O6 octahedra,  a cornercorner with one Mn(2)O5 square pyramid, and edges with eight equivalent Tl(1)O6 octahedra. The corner-sharing octahedral tilt angles are 1°. 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 Mn(2) atoms. In the second O site, O(2) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Mn(1) atoms to form a mixture of distorted face, edge, and corner-sharing OCa4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-68°. 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  a cornercorner with one O(4)Ba4MnTl octahedra, corners with four equivalent O(3)BaTl5 octahedra, edges with four equivalent O(4)Ba4MnTl octahedra, and edges with eight equivalent O(3)BaTl5 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth O site, O(4) is bonded to four equivalent Ba(1), one Mn(2), and one Tl(1) atom to form OBa4MnTl octahedra that share  a cornercorner with one O(3)BaTl5 octahedra, corners with four equivalent O(4)Ba4MnTl octahedra, edges with four equivalent O(4)Ba4MnTl octahedra, and edges with four equivalent O(3)BaTl5 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF file [CIF]
data_Ba2Ca3Mn4Tl2O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.990
_cell_length_b   3.990
_cell_length_c   22.139
_cell_angle_alpha   95.170
_cell_angle_beta   95.170
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   349.619
_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  0.163  0.163  0.327  1.0
  Ba  Ba1  1  0.837  0.837  0.673  1.0
  Ca  Ca2  1  0.079  0.079  0.157  1.0
  Ca  Ca3  1  0.921  0.921  0.843  1.0
  Ca  Ca4  1  0.000  0.000  0.000  1.0
  Mn  Mn5  1  0.539  0.539  0.077  1.0
  Mn  Mn6  1  0.383  0.383  0.766  1.0
  Mn  Mn7  1  0.617  0.617  0.234  1.0
  Mn  Mn8  1  0.461  0.461  0.923  1.0
  Tl  Tl9  1  0.724  0.724  0.447  1.0
  Tl  Tl10  1  0.276  0.276  0.553  1.0
  O  O11  1  0.392  0.892  0.784  1.0
  O  O12  1  0.536  0.036  0.071  1.0
  O  O13  1  0.223  0.223  0.446  1.0
  O  O14  1  0.964  0.464  0.929  1.0
  O  O15  1  0.777  0.777  0.554  1.0
  O  O16  1  0.108  0.608  0.216  1.0
  O  O17  1  0.608  0.108  0.216  1.0
  O  O18  1  0.337  0.337  0.674  1.0
  O  O19  1  0.892  0.392  0.784  1.0
  O  O20  1  0.036  0.536  0.071  1.0
  O  O21  1  0.464  0.964  0.929  1.0
  O  O22  1  0.663  0.663  0.326  1.0
[/CIF]
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The material described by Ba2Ca3Mn4Tl2O12 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 Mn sites. In the first Mn site, Mn(1) is bonded in a rectangular see-saw-like geometry to four equivalent O(2) atoms. In the second Mn site, Mn(2) is bonded to one O(4) and four equivalent O(1) atoms to form MnO5 square pyramids that share  a cornercorner with one Tl(1)O6 octahedra and corners with four equivalent Mn(2)O5 square pyramids. The corner-sharing octahedra are not tilted. Tl(1) is bonded to one O(4) and five equivalent O(3) atoms to form distorted TlO6 octahedra that share corners with four equivalent Tl(1)O6 octahedra,  a cornercorner with one Mn(2)O5 square pyramid, and edges with eight equivalent Tl(1)O6 octahedra. The corner-sharing octahedral tilt angles are 1°. 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 Mn(2) atoms. In the second O site, O(2) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Mn(1) atoms to form a mixture of distorted face, edge, and corner-sharing OCa4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-68°. 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  a cornercorner with one O(4)Ba4MnTl octahedra, corners with four equivalent O(3)BaTl5 octahedra, edges with four equivalent O(4)Ba4MnTl octahedra, and edges with eight equivalent O(3)BaTl5 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth O site, O(4) is bonded to four equivalent Ba(1), one Mn(2), and one Tl(1) atom to form OBa4MnTl octahedra that share  a cornercorner with one O(3)BaTl5 octahedra, corners with four equivalent O(4)Ba4MnTl octahedra, edges with four equivalent O(4)Ba4MnTl octahedra, and edges with four equivalent O(3)BaTl5 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF file [CIF]
data_Ba2Ca3Mn4Tl2O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.990
_cell_length_b   3.990
_cell_length_c   22.139
_cell_angle_alpha   95.170
_cell_angle_beta   95.170
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   349.619
_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  0.163  0.163  0.327  1.0
  Ba  Ba1  1  0.837  0.837  0.673  1.0
  Ca  Ca2  1  0.079  0.079  0.157  1.0
  Ca  Ca3  1  0.921  0.921  0.843  1.0
  Ca  Ca4  1  0.000  0.000  0.000  1.0
  Mn  Mn5  1  0.539  0.539  0.077  1.0
  Mn  Mn6  1  0.383  0.383  0.766  1.0
  Mn  Mn7  1  0.617  0.617  0.234  1.0
  Mn  Mn8  1  0.461  0.461  0.923  1.0
  Tl  Tl9  1  0.724  0.724  0.447  1.0
  Tl  Tl10  1  0.276  0.276  0.553  1.0
  O  O11  1  0.392  0.892  0.784  1.0
  O  O12  1  0.536  0.036  0.071  1.0
  O  O13  1  0.223  0.223  0.446  1.0
  O  O14  1  0.964  0.464  0.929  1.0
  O  O15  1  0.777  0.777  0.554  1.0
  O  O16  1  0.108  0.608  0.216  1.0
  O  O17  1  0.608  0.108  0.216  1.0
  O  O18  1  0.337  0.337  0.674  1.0
  O  O19  1  0.892  0.392  0.784  1.0
  O  O20  1  0.036  0.536  0.071  1.0
  O  O21  1  0.464  0.964  0.929  1.0
  O  O22  1  0.663  0.663  0.326  1.0
[/CIF]
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