The structure described by CaTl4Al4O12 crystallizes in the monoclinic Pm space group. Ca(1) is bonded in a 6-coordinate geometry to one O(1), one O(4), two equivalent O(6), and two equivalent O(7) atoms. There are four inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 4-coordinate geometry to one O(5), one O(8), and two equivalent O(7) atoms. In the second Tl site, Tl(2) is bonded in a 6-coordinate geometry to two equivalent O(3), two equivalent O(6), and two equivalent O(7) atoms. In the third Tl site, Tl(3) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(2), and two equivalent O(6) atoms. In the fourth Tl site, Tl(4) is bonded in a 4-coordinate geometry to one O(1), one O(4), and two equivalent O(2) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(2), one O(3), one O(6), and one O(8) atom to form corner-sharing AlO5 trigonal bipyramids. In the second Al site, Al(2) is bonded to one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form corner-sharing AlO5 trigonal bipyramids. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one Tl(4), and two equivalent Al(1) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Tl(3), one Tl(4), one Al(1), and one Al(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Tl(2), one Al(1), and one Al(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), one Tl(3), one Tl(4), and two equivalent Al(2) atoms. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Tl(1) and two equivalent Al(2) atoms. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one Tl(2), one Tl(3), and one Al(1) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ca(1), one Tl(1), one Tl(2), and one Al(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Tl(1) and two equivalent Al(1) atoms. is represented by the CIF card [CIF]
data_CaAl4Tl4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.634
_cell_length_b   6.553
_cell_length_c   7.400
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.411
_symmetry_Int_Tables_number   1
_cell_volume   273.172
_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
  Ca  Ca0  1  0.747  0.692  0.250  1.0
  Al  Al1  1  0.108  0.449  0.998  1.0
  Al  Al2  1  0.108  0.449  0.502  1.0
  Al  Al3  1  0.406  0.929  0.984  1.0
  Al  Al4  1  0.406  0.929  0.516  1.0
  Tl  Tl5  1  0.836  0.103  0.750  1.0
  Tl  Tl6  1  0.607  0.595  0.750  1.0
  Tl  Tl7  1  0.538  0.274  0.250  1.0
  Tl  Tl8  1  0.999  0.088  0.250  1.0
  O  O9  1  0.099  0.486  0.250  1.0
  O  O10  1  0.270  0.198  0.472  1.0
  O  O11  1  0.270  0.198  0.028  1.0
  O  O12  1  0.298  0.667  0.957  1.0
  O  O13  1  0.298  0.667  0.543  1.0
  O  O14  1  0.421  0.917  0.250  1.0
  O  O15  1  0.409  0.003  0.750  1.0
  O  O16  1  0.763  0.436  0.009  1.0
  O  O17  1  0.763  0.436  0.491  1.0
  O  O18  1  0.739  0.887  0.970  1.0
  O  O19  1  0.739  0.887  0.530  1.0
  O  O20  1  0.052  0.381  0.750  1.0
[/CIF]
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The structure described by CaTl4Al4O12 crystallizes in the monoclinic Pm space group. Ca(1) is bonded in a 6-coordinate geometry to one O(1), one O(4), two equivalent O(6), and two equivalent O(7) atoms. There are four inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 4-coordinate geometry to one O(5), one O(8), and two equivalent O(7) atoms. In the second Tl site, Tl(2) is bonded in a 6-coordinate geometry to two equivalent O(3), two equivalent O(6), and two equivalent O(7) atoms. In the third Tl site, Tl(3) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(2), and two equivalent O(6) atoms. In the fourth Tl site, Tl(4) is bonded in a 4-coordinate geometry to one O(1), one O(4), and two equivalent O(2) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(2), one O(3), one O(6), and one O(8) atom to form corner-sharing AlO5 trigonal bipyramids. In the second Al site, Al(2) is bonded to one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form corner-sharing AlO5 trigonal bipyramids. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one Tl(4), and two equivalent Al(1) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Tl(3), one Tl(4), one Al(1), and one Al(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Tl(2), one Al(1), and one Al(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), one Tl(3), one Tl(4), and two equivalent Al(2) atoms. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Tl(1) and two equivalent Al(2) atoms. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one Tl(2), one Tl(3), and one Al(1) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ca(1), one Tl(1), one Tl(2), and one Al(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Tl(1) and two equivalent Al(1) atoms. is represented by the CIF card [CIF]
data_CaAl4Tl4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.634
_cell_length_b   6.553
_cell_length_c   7.400
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.411
_symmetry_Int_Tables_number   1
_cell_volume   273.172
_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
  Ca  Ca0  1  0.747  0.692  0.250  1.0
  Al  Al1  1  0.108  0.449  0.998  1.0
  Al  Al2  1  0.108  0.449  0.502  1.0
  Al  Al3  1  0.406  0.929  0.984  1.0
  Al  Al4  1  0.406  0.929  0.516  1.0
  Tl  Tl5  1  0.836  0.103  0.750  1.0
  Tl  Tl6  1  0.607  0.595  0.750  1.0
  Tl  Tl7  1  0.538  0.274  0.250  1.0
  Tl  Tl8  1  0.999  0.088  0.250  1.0
  O  O9  1  0.099  0.486  0.250  1.0
  O  O10  1  0.270  0.198  0.472  1.0
  O  O11  1  0.270  0.198  0.028  1.0
  O  O12  1  0.298  0.667  0.957  1.0
  O  O13  1  0.298  0.667  0.543  1.0
  O  O14  1  0.421  0.917  0.250  1.0
  O  O15  1  0.409  0.003  0.750  1.0
  O  O16  1  0.763  0.436  0.009  1.0
  O  O17  1  0.763  0.436  0.491  1.0
  O  O18  1  0.739  0.887  0.970  1.0
  O  O19  1  0.739  0.887  0.530  1.0
  O  O20  1  0.052  0.381  0.750  1.0
[/CIF]
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