The material described by Ba2Ca2Mn3Tl2O10 crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(9), two equivalent O(6), two equivalent O(8), and four equivalent O(7) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(3), and four equivalent O(2) atoms. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(10), two equivalent O(3), and two equivalent O(5) atoms. In the second Ca site, Ca(2) is bonded in a body-centered cubic geometry to two equivalent O(10), two equivalent O(5), two equivalent O(6), and two equivalent O(8) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), two equivalent O(1), and two equivalent O(3) atoms to form corner-sharing MnO5 square pyramids. In the second Mn site, Mn(2) is bonded to one O(7), two equivalent O(6), and two equivalent O(8) atoms to form corner-sharing MnO5 square pyramids. In the third Mn site, Mn(3) is bonded in a rectangular see-saw-like geometry to two equivalent O(10) and two equivalent O(5) atoms. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a see-saw-like geometry to one O(4), one O(7), and two equivalent O(9) atoms. In the second Tl site, Tl(2) is bonded in a see-saw-like geometry to one O(2), one O(9), and two equivalent O(4) atoms. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ba(2), two equivalent Ca(1), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to four equivalent Ba(2), one Mn(1), and one Tl(2) atom to form a mixture of distorted edge and corner-sharing OBa4MnTl octahedra. The corner-sharing octahedral tilt angles are 1°. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(2), two equivalent Ca(1), and two equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Ba(2), one Tl(1), and two equivalent Tl(2) atoms. In the fifth O site, O(5) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Mn(3) atoms to form a mixture of distorted edge, face, and corner-sharing OCa4Mn2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ca(2), and two equivalent Mn(2) atoms. In the seventh O site, O(7) is bonded to four equivalent Ba(1), one Mn(2), and one Tl(1) atom to form a mixture of distorted edge and corner-sharing OBa4MnTl octahedra. The corner-sharing octahedral tilt angles are 15°. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ca(2), and two equivalent Mn(2) atoms. In the ninth O site, O(9) is bonded in a distorted see-saw-like geometry to one Ba(1), one Tl(2), and two equivalent Tl(1) atoms. In the tenth O site, O(10) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Mn(3) atoms to form a mixture of distorted edge, face, and corner-sharing OCa4Mn2 octahedra. The corner-sharing octahedral tilt angles are 1°. is represented by the CIF card [CIF]
data_Ba2Ca2Mn3Tl2O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.987
_cell_length_b   4.028
_cell_length_c   18.577
_cell_angle_alpha   96.078
_cell_angle_beta   96.088
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   295.020
_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  0.153  0.205  0.290  1.0
  Ba  Ba1  1  0.845  0.921  0.706  1.0
  Ca  Ca2  1  0.948  0.018  0.907  1.0
  Ca  Ca3  1  0.055  0.109  0.094  1.0
  Mn  Mn4  1  0.399  0.473  0.814  1.0
  Mn  Mn5  1  0.604  0.654  0.189  1.0
  Mn  Mn6  1  0.502  0.564  0.000  1.0
  Tl  Tl7  1  0.720  0.834  0.432  1.0
  Tl  Tl8  1  0.279  0.364  0.560  1.0
  O  O9  1  0.908  0.482  0.833  1.0
  O  O10  1  0.344  0.421  0.705  1.0
  O  O11  1  0.408  0.981  0.831  1.0
  O  O12  1  0.772  0.724  0.543  1.0
  O  O13  1  0.504  0.065  0.002  1.0
  O  O14  1  0.596  0.146  0.173  1.0
  O  O15  1  0.663  0.698  0.310  1.0
  O  O16  1  0.095  0.647  0.171  1.0
  O  O17  1  0.219  0.119  0.429  1.0
  O  O18  1  0.003  0.565  0.002  1.0
[/CIF]
.
The material described by Ba2Ca2Mn3Tl2O10 crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(9), two equivalent O(6), two equivalent O(8), and four equivalent O(7) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(3), and four equivalent O(2) atoms. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(10), two equivalent O(3), and two equivalent O(5) atoms. In the second Ca site, Ca(2) is bonded in a body-centered cubic geometry to two equivalent O(10), two equivalent O(5), two equivalent O(6), and two equivalent O(8) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), two equivalent O(1), and two equivalent O(3) atoms to form corner-sharing MnO5 square pyramids. In the second Mn site, Mn(2) is bonded to one O(7), two equivalent O(6), and two equivalent O(8) atoms to form corner-sharing MnO5 square pyramids. In the third Mn site, Mn(3) is bonded in a rectangular see-saw-like geometry to two equivalent O(10) and two equivalent O(5) atoms. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a see-saw-like geometry to one O(4), one O(7), and two equivalent O(9) atoms. In the second Tl site, Tl(2) is bonded in a see-saw-like geometry to one O(2), one O(9), and two equivalent O(4) atoms. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ba(2), two equivalent Ca(1), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to four equivalent Ba(2), one Mn(1), and one Tl(2) atom to form a mixture of distorted edge and corner-sharing OBa4MnTl octahedra. The corner-sharing octahedral tilt angles are 1°. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(2), two equivalent Ca(1), and two equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Ba(2), one Tl(1), and two equivalent Tl(2) atoms. In the fifth O site, O(5) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Mn(3) atoms to form a mixture of distorted edge, face, and corner-sharing OCa4Mn2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ca(2), and two equivalent Mn(2) atoms. In the seventh O site, O(7) is bonded to four equivalent Ba(1), one Mn(2), and one Tl(1) atom to form a mixture of distorted edge and corner-sharing OBa4MnTl octahedra. The corner-sharing octahedral tilt angles are 15°. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ca(2), and two equivalent Mn(2) atoms. In the ninth O site, O(9) is bonded in a distorted see-saw-like geometry to one Ba(1), one Tl(2), and two equivalent Tl(1) atoms. In the tenth O site, O(10) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Mn(3) atoms to form a mixture of distorted edge, face, and corner-sharing OCa4Mn2 octahedra. The corner-sharing octahedral tilt angles are 1°. is represented by the CIF card [CIF]
data_Ba2Ca2Mn3Tl2O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.987
_cell_length_b   4.028
_cell_length_c   18.577
_cell_angle_alpha   96.078
_cell_angle_beta   96.088
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   295.020
_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  0.153  0.205  0.290  1.0
  Ba  Ba1  1  0.845  0.921  0.706  1.0
  Ca  Ca2  1  0.948  0.018  0.907  1.0
  Ca  Ca3  1  0.055  0.109  0.094  1.0
  Mn  Mn4  1  0.399  0.473  0.814  1.0
  Mn  Mn5  1  0.604  0.654  0.189  1.0
  Mn  Mn6  1  0.502  0.564  0.000  1.0
  Tl  Tl7  1  0.720  0.834  0.432  1.0
  Tl  Tl8  1  0.279  0.364  0.560  1.0
  O  O9  1  0.908  0.482  0.833  1.0
  O  O10  1  0.344  0.421  0.705  1.0
  O  O11  1  0.408  0.981  0.831  1.0
  O  O12  1  0.772  0.724  0.543  1.0
  O  O13  1  0.504  0.065  0.002  1.0
  O  O14  1  0.596  0.146  0.173  1.0
  O  O15  1  0.663  0.698  0.310  1.0
  O  O16  1  0.095  0.647  0.171  1.0
  O  O17  1  0.219  0.119  0.429  1.0
  O  O18  1  0.003  0.565  0.002  1.0
[/CIF]
.