The compound described by Ca3Tl4O9 crystallizes in the monoclinic Cm space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(7), one O(9), two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one O(9), two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms. In the third Ca site, Ca(3) is bonded to one O(3), one O(7), two equivalent O(6), and two equivalent O(8) atoms to form CaO6 octahedra that share  a cornercorner with one Tl(1)O6 octahedra, corners with two equivalent Tl(3)O6 octahedra, edges with two equivalent Ca(3)O6 octahedra, edges with two equivalent Tl(4)O6 octahedra, and edges with three equivalent Tl(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-62°. There are four inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(9) atoms to form TlO6 octahedra that share  a cornercorner with one Ca(3)O6 octahedra, corners with two equivalent Tl(2)O6 octahedra, edges with two equivalent Tl(1)O6 octahedra, and edges with three equivalent Tl(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-62°. In the second Tl site, Tl(2) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(9) atoms to form a mixture of corner and edge-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles range from 5-60°. In the third Tl site, Tl(3) is bonded to one O(5), one O(6), two equivalent O(7), and two equivalent O(8) atoms to form TlO6 octahedra that share corners with two equivalent Ca(3)O6 octahedra, corners with two equivalent Tl(4)O6 octahedra, edges with two equivalent Tl(3)O6 octahedra, edges with three equivalent Ca(3)O6 octahedra, and edges with three equivalent Tl(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-13°. In the fourth Tl site, Tl(4) is bonded to one O(4), one O(8), two equivalent O(5), and two equivalent O(7) atoms to form TlO6 octahedra that share  a cornercorner with one Tl(2)O6 octahedra, corners with two equivalent Tl(3)O6 octahedra, edges with two equivalent Ca(3)O6 octahedra, edges with two equivalent Tl(4)O6 octahedra, and edges with three equivalent Tl(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-60°. There are nine inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), one Tl(1), and two equivalent Tl(2) atoms to form distorted OCa2Tl3 trigonal bipyramids that share corners with two equivalent O(7)Ca2Tl4 octahedra, corners with two equivalent O(9)Ca2Tl4 octahedra,  a cornercorner with one O(3)Ca3Tl tetrahedra, corners with four equivalent O(4)Ca2Tl2 tetrahedra, corners with two equivalent O(5)Ca2Tl3 trigonal bipyramids, edges with three equivalent O(9)Ca2Tl4 octahedra, edges with two equivalent O(2)Ca2Tl3 square pyramids,  an edgeedge with one O(4)Ca2Tl2 tetrahedra,  an edgeedge with one O(5)Ca2Tl3 trigonal bipyramid, and edges with two equivalent O(1)Ca2Tl3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 5-46°. In the second O site, O(2) is bonded to two equivalent Ca(2), one Tl(2), and two equivalent Tl(1) atoms to form OCa2Tl3 square pyramids that share corners with two equivalent O(9)Ca2Tl4 octahedra,  a cornercorner with one O(4)Ca2Tl2 tetrahedra, corners with four equivalent O(3)Ca3Tl tetrahedra, corners with two equivalent O(6)Ca4Tl trigonal bipyramids, edges with three equivalent O(9)Ca2Tl4 octahedra, edges with two equivalent O(2)Ca2Tl3 square pyramids,  an edgeedge with one O(3)Ca3Tl tetrahedra,  an edgeedge with one O(6)Ca4Tl trigonal bipyramid, and edges with two equivalent O(1)Ca2Tl3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. In the third O site, O(3) is bonded to one Ca(3), two equivalent Ca(2), and one Tl(1) atom to form OCa3Tl tetrahedra that share  a cornercorner with one O(7)Ca2Tl4 octahedra, corners with two equivalent O(8)Ca2Tl3 square pyramids, corners with four equivalent O(2)Ca2Tl3 square pyramids, corners with two equivalent O(3)Ca3Tl tetrahedra,  a cornercorner with one O(1)Ca2Tl3 trigonal bipyramid, corners with four equivalent O(6)Ca4Tl trigonal bipyramids, edges with two equivalent O(9)Ca2Tl4 octahedra,  an edgeedge with one O(2)Ca2Tl3 square pyramid, and  an edgeedge with one O(6)Ca4Tl trigonal bipyramid. The corner-sharing octahedral tilt angles are 10°. In the fourth O site, O(4) is bonded to two equivalent Ca(1), one Tl(2), and one Tl(4) atom to form OCa2Tl2 tetrahedra that share  a cornercorner with one O(2)Ca2Tl3 square pyramid,  a cornercorner with one O(8)Ca2Tl3 square pyramid, corners with two equivalent O(4)Ca2Tl2 tetrahedra, corners with four equivalent O(1)Ca2Tl3 trigonal bipyramids, corners with four equivalent O(5)Ca2Tl3 trigonal bipyramids, edges with two equivalent O(7)Ca2Tl4 octahedra, edges with two equivalent O(9)Ca2Tl4 octahedra,  an edgeedge with one O(1)Ca2Tl3 trigonal bipyramid, and  an edgeedge with one O(5)Ca2Tl3 trigonal bipyramid. In the fifth O site, O(5) is bonded to two equivalent Ca(1), one Tl(3), and two equivalent Tl(4) atoms to form distorted OCa2Tl3 trigonal bipyramids that share corners with two equivalent O(7)Ca2Tl4 octahedra, corners with two equivalent O(9)Ca2Tl4 octahedra, corners with four equivalent O(4)Ca2Tl2 tetrahedra,  a cornercorner with one O(6)Ca4Tl trigonal bipyramid, corners with two equivalent O(1)Ca2Tl3 trigonal bipyramids, edges with three equivalent O(7)Ca2Tl4 octahedra, edges with two equivalent O(8)Ca2Tl3 square pyramids,  an edgeedge with one O(4)Ca2Tl2 tetrahedra,  an edgeedge with one O(1)Ca2Tl3 trigonal bipyramid, and edges with two equivalent O(5)Ca2Tl3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 10-43°. In the sixth O site, O(6) is bonded to two equivalent Ca(2), two equivalent Ca(3), and one Tl(3) atom to form distorted OCa4Tl trigonal bipyramids that share corners with two equivalent O(9)Ca2Tl4 octahedra, corners with two equivalent O(2)Ca2Tl3 square pyramids, corners with four equivalent O(8)Ca2Tl3 square pyramids, corners with four equivalent O(3)Ca3Tl tetrahedra,  a cornercorner with one O(5)Ca2Tl3 trigonal bipyramid, edges with two equivalent O(7)Ca2Tl4 octahedra,  an edgeedge with one O(2)Ca2Tl3 square pyramid,  an edgeedge with one O(8)Ca2Tl3 square pyramid,  an edgeedge with one O(3)Ca3Tl tetrahedra, and edges with two equivalent O(6)Ca4Tl trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°. In the seventh O site, O(7) is bonded to one Ca(1), one Ca(3), two equivalent Tl(3), and two equivalent Tl(4) atoms to form distorted OCa2Tl4 octahedra that share  a cornercorner with one O(9)Ca2Tl4 octahedra, corners with two equivalent O(8)Ca2Tl3 square pyramids,  a cornercorner with one O(3)Ca3Tl tetrahedra, corners with two equivalent O(1)Ca2Tl3 trigonal bipyramids, corners with two equivalent O(5)Ca2Tl3 trigonal bipyramids, edges with two equivalent O(7)Ca2Tl4 octahedra, edges with three equivalent O(8)Ca2Tl3 square pyramids, edges with two equivalent O(4)Ca2Tl2 tetrahedra, edges with two equivalent O(6)Ca4Tl trigonal bipyramids, and edges with three equivalent O(5)Ca2Tl3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. In the eighth O site, O(8) is bonded to two equivalent Ca(3), one Tl(4), and two equivalent Tl(3) atoms to form OCa2Tl3 square pyramids that share corners with two equivalent O(7)Ca2Tl4 octahedra,  a cornercorner with one O(4)Ca2Tl2 tetrahedra, corners with two equivalent O(3)Ca3Tl tetrahedra, corners with four equivalent O(6)Ca4Tl trigonal bipyramids, edges with three equivalent O(7)Ca2Tl4 octahedra, edges with two equivalent O(8)Ca2Tl3 square pyramids,  an edgeedge with one O(6)Ca4Tl trigonal bipyramid, and edges with two equivalent O(5)Ca2Tl3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 6°. In the ninth O site, O(9) is bonded to one Ca(1), one Ca(2), two equivalent Tl(1), and two equivalent Tl(2) atoms to form OCa2Tl4 octahedra that share  a cornercorner with one O(7)Ca2Tl4 octahedra, corners with two equivalent O(2)Ca2Tl3 square pyramids, corners with two equivalent O(1)Ca2Tl3 trigonal bipyramids, corners with two equivalent O(5)Ca2Tl3 trigonal bipyramids, corners with two equivalent O(6)Ca4Tl trigonal bipyramids, edges with two equivalent O(9)Ca2Tl4 octahedra, edges with three equivalent O(2)Ca2Tl3 square pyramids, edges with two equivalent O(4)Ca2Tl2 tetrahedra, edges with two equivalent O(3)Ca3Tl tetrahedra, and edges with three equivalent O(1)Ca2Tl3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. is represented by the CIF card [CIF]
data_Ca3Tl4O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.841
_cell_length_b   5.841
_cell_length_c   12.308
_cell_angle_alpha   77.625
_cell_angle_beta   77.625
_cell_angle_gamma   33.413
_symmetry_Int_Tables_number   1
_cell_volume   225.369
_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  0.453  0.453  0.287  1.0
  Ca  Ca1  1  0.551  0.551  0.710  1.0
  Ca  Ca2  1  0.758  0.758  0.872  1.0
  Tl  Tl3  1  0.853  0.853  0.563  1.0
  Tl  Tl4  1  0.154  0.154  0.438  1.0
  Tl  Tl5  1  0.997  0.997  0.998  1.0
  Tl  Tl6  1  0.237  0.237  0.127  1.0
  O  O7  1  0.811  0.811  0.398  1.0
  O  O8  1  0.195  0.195  0.603  1.0
  O  O9  1  0.907  0.907  0.715  1.0
  O  O10  1  0.101  0.101  0.280  1.0
  O  O11  1  0.874  0.874  0.162  1.0
  O  O12  1  0.120  0.120  0.840  1.0
  O  O13  1  0.622  0.622  0.061  1.0
  O  O14  1  0.361  0.361  0.956  1.0
  O  O15  1  0.505  0.505  0.490  1.0
[/CIF]
.
The compound described by Ca3Tl4O9 crystallizes in the monoclinic Cm space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(7), one O(9), two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one O(9), two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms. In the third Ca site, Ca(3) is bonded to one O(3), one O(7), two equivalent O(6), and two equivalent O(8) atoms to form CaO6 octahedra that share  a cornercorner with one Tl(1)O6 octahedra, corners with two equivalent Tl(3)O6 octahedra, edges with two equivalent Ca(3)O6 octahedra, edges with two equivalent Tl(4)O6 octahedra, and edges with three equivalent Tl(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-62°. There are four inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(9) atoms to form TlO6 octahedra that share  a cornercorner with one Ca(3)O6 octahedra, corners with two equivalent Tl(2)O6 octahedra, edges with two equivalent Tl(1)O6 octahedra, and edges with three equivalent Tl(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-62°. In the second Tl site, Tl(2) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(9) atoms to form a mixture of corner and edge-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles range from 5-60°. In the third Tl site, Tl(3) is bonded to one O(5), one O(6), two equivalent O(7), and two equivalent O(8) atoms to form TlO6 octahedra that share corners with two equivalent Ca(3)O6 octahedra, corners with two equivalent Tl(4)O6 octahedra, edges with two equivalent Tl(3)O6 octahedra, edges with three equivalent Ca(3)O6 octahedra, and edges with three equivalent Tl(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-13°. In the fourth Tl site, Tl(4) is bonded to one O(4), one O(8), two equivalent O(5), and two equivalent O(7) atoms to form TlO6 octahedra that share  a cornercorner with one Tl(2)O6 octahedra, corners with two equivalent Tl(3)O6 octahedra, edges with two equivalent Ca(3)O6 octahedra, edges with two equivalent Tl(4)O6 octahedra, and edges with three equivalent Tl(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-60°. There are nine inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), one Tl(1), and two equivalent Tl(2) atoms to form distorted OCa2Tl3 trigonal bipyramids that share corners with two equivalent O(7)Ca2Tl4 octahedra, corners with two equivalent O(9)Ca2Tl4 octahedra,  a cornercorner with one O(3)Ca3Tl tetrahedra, corners with four equivalent O(4)Ca2Tl2 tetrahedra, corners with two equivalent O(5)Ca2Tl3 trigonal bipyramids, edges with three equivalent O(9)Ca2Tl4 octahedra, edges with two equivalent O(2)Ca2Tl3 square pyramids,  an edgeedge with one O(4)Ca2Tl2 tetrahedra,  an edgeedge with one O(5)Ca2Tl3 trigonal bipyramid, and edges with two equivalent O(1)Ca2Tl3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 5-46°. In the second O site, O(2) is bonded to two equivalent Ca(2), one Tl(2), and two equivalent Tl(1) atoms to form OCa2Tl3 square pyramids that share corners with two equivalent O(9)Ca2Tl4 octahedra,  a cornercorner with one O(4)Ca2Tl2 tetrahedra, corners with four equivalent O(3)Ca3Tl tetrahedra, corners with two equivalent O(6)Ca4Tl trigonal bipyramids, edges with three equivalent O(9)Ca2Tl4 octahedra, edges with two equivalent O(2)Ca2Tl3 square pyramids,  an edgeedge with one O(3)Ca3Tl tetrahedra,  an edgeedge with one O(6)Ca4Tl trigonal bipyramid, and edges with two equivalent O(1)Ca2Tl3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. In the third O site, O(3) is bonded to one Ca(3), two equivalent Ca(2), and one Tl(1) atom to form OCa3Tl tetrahedra that share  a cornercorner with one O(7)Ca2Tl4 octahedra, corners with two equivalent O(8)Ca2Tl3 square pyramids, corners with four equivalent O(2)Ca2Tl3 square pyramids, corners with two equivalent O(3)Ca3Tl tetrahedra,  a cornercorner with one O(1)Ca2Tl3 trigonal bipyramid, corners with four equivalent O(6)Ca4Tl trigonal bipyramids, edges with two equivalent O(9)Ca2Tl4 octahedra,  an edgeedge with one O(2)Ca2Tl3 square pyramid, and  an edgeedge with one O(6)Ca4Tl trigonal bipyramid. The corner-sharing octahedral tilt angles are 10°. In the fourth O site, O(4) is bonded to two equivalent Ca(1), one Tl(2), and one Tl(4) atom to form OCa2Tl2 tetrahedra that share  a cornercorner with one O(2)Ca2Tl3 square pyramid,  a cornercorner with one O(8)Ca2Tl3 square pyramid, corners with two equivalent O(4)Ca2Tl2 tetrahedra, corners with four equivalent O(1)Ca2Tl3 trigonal bipyramids, corners with four equivalent O(5)Ca2Tl3 trigonal bipyramids, edges with two equivalent O(7)Ca2Tl4 octahedra, edges with two equivalent O(9)Ca2Tl4 octahedra,  an edgeedge with one O(1)Ca2Tl3 trigonal bipyramid, and  an edgeedge with one O(5)Ca2Tl3 trigonal bipyramid. In the fifth O site, O(5) is bonded to two equivalent Ca(1), one Tl(3), and two equivalent Tl(4) atoms to form distorted OCa2Tl3 trigonal bipyramids that share corners with two equivalent O(7)Ca2Tl4 octahedra, corners with two equivalent O(9)Ca2Tl4 octahedra, corners with four equivalent O(4)Ca2Tl2 tetrahedra,  a cornercorner with one O(6)Ca4Tl trigonal bipyramid, corners with two equivalent O(1)Ca2Tl3 trigonal bipyramids, edges with three equivalent O(7)Ca2Tl4 octahedra, edges with two equivalent O(8)Ca2Tl3 square pyramids,  an edgeedge with one O(4)Ca2Tl2 tetrahedra,  an edgeedge with one O(1)Ca2Tl3 trigonal bipyramid, and edges with two equivalent O(5)Ca2Tl3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 10-43°. In the sixth O site, O(6) is bonded to two equivalent Ca(2), two equivalent Ca(3), and one Tl(3) atom to form distorted OCa4Tl trigonal bipyramids that share corners with two equivalent O(9)Ca2Tl4 octahedra, corners with two equivalent O(2)Ca2Tl3 square pyramids, corners with four equivalent O(8)Ca2Tl3 square pyramids, corners with four equivalent O(3)Ca3Tl tetrahedra,  a cornercorner with one O(5)Ca2Tl3 trigonal bipyramid, edges with two equivalent O(7)Ca2Tl4 octahedra,  an edgeedge with one O(2)Ca2Tl3 square pyramid,  an edgeedge with one O(8)Ca2Tl3 square pyramid,  an edgeedge with one O(3)Ca3Tl tetrahedra, and edges with two equivalent O(6)Ca4Tl trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°. In the seventh O site, O(7) is bonded to one Ca(1), one Ca(3), two equivalent Tl(3), and two equivalent Tl(4) atoms to form distorted OCa2Tl4 octahedra that share  a cornercorner with one O(9)Ca2Tl4 octahedra, corners with two equivalent O(8)Ca2Tl3 square pyramids,  a cornercorner with one O(3)Ca3Tl tetrahedra, corners with two equivalent O(1)Ca2Tl3 trigonal bipyramids, corners with two equivalent O(5)Ca2Tl3 trigonal bipyramids, edges with two equivalent O(7)Ca2Tl4 octahedra, edges with three equivalent O(8)Ca2Tl3 square pyramids, edges with two equivalent O(4)Ca2Tl2 tetrahedra, edges with two equivalent O(6)Ca4Tl trigonal bipyramids, and edges with three equivalent O(5)Ca2Tl3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. In the eighth O site, O(8) is bonded to two equivalent Ca(3), one Tl(4), and two equivalent Tl(3) atoms to form OCa2Tl3 square pyramids that share corners with two equivalent O(7)Ca2Tl4 octahedra,  a cornercorner with one O(4)Ca2Tl2 tetrahedra, corners with two equivalent O(3)Ca3Tl tetrahedra, corners with four equivalent O(6)Ca4Tl trigonal bipyramids, edges with three equivalent O(7)Ca2Tl4 octahedra, edges with two equivalent O(8)Ca2Tl3 square pyramids,  an edgeedge with one O(6)Ca4Tl trigonal bipyramid, and edges with two equivalent O(5)Ca2Tl3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 6°. In the ninth O site, O(9) is bonded to one Ca(1), one Ca(2), two equivalent Tl(1), and two equivalent Tl(2) atoms to form OCa2Tl4 octahedra that share  a cornercorner with one O(7)Ca2Tl4 octahedra, corners with two equivalent O(2)Ca2Tl3 square pyramids, corners with two equivalent O(1)Ca2Tl3 trigonal bipyramids, corners with two equivalent O(5)Ca2Tl3 trigonal bipyramids, corners with two equivalent O(6)Ca4Tl trigonal bipyramids, edges with two equivalent O(9)Ca2Tl4 octahedra, edges with three equivalent O(2)Ca2Tl3 square pyramids, edges with two equivalent O(4)Ca2Tl2 tetrahedra, edges with two equivalent O(3)Ca3Tl tetrahedra, and edges with three equivalent O(1)Ca2Tl3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. is represented by the CIF card [CIF]
data_Ca3Tl4O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.841
_cell_length_b   5.841
_cell_length_c   12.308
_cell_angle_alpha   77.625
_cell_angle_beta   77.625
_cell_angle_gamma   33.413
_symmetry_Int_Tables_number   1
_cell_volume   225.369
_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  0.453  0.453  0.287  1.0
  Ca  Ca1  1  0.551  0.551  0.710  1.0
  Ca  Ca2  1  0.758  0.758  0.872  1.0
  Tl  Tl3  1  0.853  0.853  0.563  1.0
  Tl  Tl4  1  0.154  0.154  0.438  1.0
  Tl  Tl5  1  0.997  0.997  0.998  1.0
  Tl  Tl6  1  0.237  0.237  0.127  1.0
  O  O7  1  0.811  0.811  0.398  1.0
  O  O8  1  0.195  0.195  0.603  1.0
  O  O9  1  0.907  0.907  0.715  1.0
  O  O10  1  0.101  0.101  0.280  1.0
  O  O11  1  0.874  0.874  0.162  1.0
  O  O12  1  0.120  0.120  0.840  1.0
  O  O13  1  0.622  0.622  0.061  1.0
  O  O14  1  0.361  0.361  0.956  1.0
  O  O15  1  0.505  0.505  0.490  1.0
[/CIF]
.