The material structure described by Tl2Ca3O6 crystallizes in the orthorhombic Pbam space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(4), two equivalent O(1), two equivalent O(5), and two equivalent O(7) atoms to form distorted CaO7 pentagonal bipyramids that share corners with two equivalent Ca(2)O6 octahedra, corners with two equivalent Tl(1)O6 octahedra, corners with four equivalent Ca(3)O6 octahedra,  a cornercorner with one Ca(1)O7 pentagonal bipyramid,  an edgeedge with one Ca(2)O6 octahedra, edges with two equivalent Ca(3)O6 octahedra, edges with four equivalent Tl(2)O6 octahedra, and faces with two equivalent Ca(1)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 22-72°. In the second Ca site, Ca(2) is bonded to one O(2), one O(3), two equivalent O(5), and two equivalent O(6) atoms to form CaO6 octahedra that share corners with two equivalent Ca(2)O6 octahedra, corners with two equivalent Ca(3)O6 octahedra, corners with two equivalent Ca(1)O7 pentagonal bipyramids, edges with two equivalent Tl(2)O6 octahedra, edges with three equivalent Ca(2)O6 octahedra, edges with four equivalent Tl(1)O6 octahedra, and  an edgeedge with one Ca(1)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 0-66°. In the third Ca site, Ca(3) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(7) atoms to form CaO6 octahedra that share corners with two equivalent Ca(2)O6 octahedra, corners with two equivalent Tl(1)O6 octahedra, corners with four equivalent Ca(1)O7 pentagonal bipyramids, edges with two equivalent Ca(3)O6 octahedra, edges with two equivalent Tl(1)O6 octahedra, edges with two equivalent Tl(2)O6 octahedra, and edges with two equivalent Ca(1)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 8-66°. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to one O(1), one O(6), two equivalent O(2), and two equivalent O(3) atoms to form TlO6 octahedra that share  a cornercorner with one Tl(1)O6 octahedra, corners with two equivalent Ca(3)O6 octahedra, corners with two equivalent Tl(2)O6 octahedra, corners with two equivalent Ca(1)O7 pentagonal bipyramids,  an edgeedge with one Tl(2)O6 octahedra, edges with two equivalent Ca(3)O6 octahedra, edges with two equivalent Tl(1)O6 octahedra, and edges with four equivalent Ca(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-59°. In the second Tl site, Tl(2) is bonded to one O(5), one O(7), two equivalent O(3), and two equivalent O(4) atoms to form TlO6 octahedra that share corners with two equivalent Tl(1)O6 octahedra, corners with two equivalent Tl(2)O6 octahedra,  an edgeedge with one Tl(1)O6 octahedra, edges with two equivalent Ca(2)O6 octahedra, edges with two equivalent Ca(3)O6 octahedra, edges with three equivalent Tl(2)O6 octahedra, and edges with four equivalent Ca(1)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 0-4°. There are seven inequivalent O sites. In the first O site, O(4) is bonded to two equivalent Ca(1) and four equivalent Tl(2) atoms to form OCa2Tl4 octahedra that share corners with four equivalent O(3)Ca2Tl4 octahedra, corners with four equivalent O(1)Ca4Tl trigonal bipyramids, edges with two equivalent O(3)Ca2Tl4 octahedra, edges with two equivalent O(4)Ca2Tl4 octahedra, edges with four equivalent O(5)Ca4Tl square pyramids, and edges with four equivalent O(7)Ca4Tl square pyramids. The corner-sharing octahedral tilt angles are 3°. In the second O site, O(5) is bonded to two equivalent Ca(1), two equivalent Ca(2), and one Tl(2) atom to form distorted OCa4Tl square pyramids that share corners with two equivalent O(6)Ca4Tl2 octahedra, corners with three equivalent O(7)Ca4Tl square pyramids, corners with two equivalent O(2)Ca2Tl2 tetrahedra, corners with two equivalent O(1)Ca4Tl trigonal bipyramids,  an edgeedge with one O(6)Ca4Tl2 octahedra, edges with two equivalent O(3)Ca2Tl4 octahedra, edges with two equivalent O(4)Ca2Tl4 octahedra,  an edgeedge with one O(7)Ca4Tl square pyramid, edges with two equivalent O(5)Ca4Tl square pyramids, and  an edgeedge with one O(1)Ca4Tl trigonal bipyramid. The corner-sharing octahedral tilt angles are 6°. In the third O site, O(6) is bonded to four equivalent Ca(2) and two equivalent Tl(1) atoms to form OCa4Tl2 octahedra that share corners with four equivalent O(5)Ca4Tl square pyramids, corners with two equivalent O(1)Ca4Tl trigonal bipyramids, edges with two equivalent O(6)Ca4Tl2 octahedra, edges with four equivalent O(3)Ca2Tl4 octahedra, edges with two equivalent O(5)Ca4Tl square pyramids, and edges with four equivalent O(2)Ca2Tl2 tetrahedra. In the fourth O site, O(7) is bonded to two equivalent Ca(1), two equivalent Ca(3), and one Tl(2) atom to form distorted OCa4Tl square pyramids that share corners with three equivalent O(5)Ca4Tl square pyramids, corners with two equivalent O(2)Ca2Tl2 tetrahedra, corners with four equivalent O(1)Ca4Tl trigonal bipyramids, edges with two equivalent O(3)Ca2Tl4 octahedra, edges with two equivalent O(4)Ca2Tl4 octahedra,  an edgeedge with one O(5)Ca4Tl square pyramid, edges with two equivalent O(7)Ca4Tl square pyramids, and edges with two equivalent O(1)Ca4Tl trigonal bipyramids. In the fifth O site, O(1) is bonded to two equivalent Ca(1), two equivalent Ca(3), and one Tl(1) atom to form distorted OCa4Tl trigonal bipyramids that share  a cornercorner with one O(6)Ca4Tl2 octahedra, corners with two equivalent O(4)Ca2Tl4 octahedra, corners with two equivalent O(5)Ca4Tl square pyramids, corners with four equivalent O(7)Ca4Tl square pyramids, corners with four equivalent O(2)Ca2Tl2 tetrahedra, edges with two equivalent O(3)Ca2Tl4 octahedra,  an edgeedge with one O(5)Ca4Tl square pyramid, edges with two equivalent O(7)Ca4Tl square pyramids, and edges with two equivalent O(1)Ca4Tl trigonal bipyramids. The corner-sharing octahedral tilt angles range from 11-43°. In the sixth O site, O(2) is bonded to one Ca(2), one Ca(3), and two equivalent Tl(1) atoms to form OCa2Tl2 tetrahedra that share corners with four equivalent O(3)Ca2Tl4 octahedra, corners with two equivalent O(5)Ca4Tl square pyramids, corners with two equivalent O(7)Ca4Tl square pyramids, corners with two equivalent O(2)Ca2Tl2 tetrahedra, corners with four equivalent O(1)Ca4Tl trigonal bipyramids,  an edgeedge with one O(3)Ca2Tl4 octahedra, and edges with two equivalent O(6)Ca4Tl2 octahedra. The corner-sharing octahedral tilt angles range from 4-13°. In the seventh O site, O(3) is bonded to one Ca(2), one Ca(3), two equivalent Tl(1), and two equivalent Tl(2) atoms to form OCa2Tl4 octahedra that share corners with two equivalent O(4)Ca2Tl4 octahedra, corners with four equivalent O(2)Ca2Tl2 tetrahedra,  an edgeedge with one O(4)Ca2Tl4 octahedra, edges with two equivalent O(3)Ca2Tl4 octahedra, edges with two equivalent O(6)Ca4Tl2 octahedra, edges with two equivalent O(5)Ca4Tl square pyramids, edges with two equivalent O(7)Ca4Tl square pyramids,  an edgeedge with one O(2)Ca2Tl2 tetrahedra, and edges with two equivalent O(1)Ca4Tl trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3Tl2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.344
_cell_length_b   11.289
_cell_length_c   16.549
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   624.768
_cell_formula_units_Z   4
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  0.500  0.104  0.854  1.0
  Ca  Ca1  1  0.500  0.896  0.146  1.0
  Ca  Ca2  1  0.500  0.604  0.646  1.0
  Ca  Ca3  1  0.500  0.396  0.354  1.0
  Ca  Ca4  1  0.500  0.366  0.960  1.0
  Ca  Ca5  1  0.500  0.634  0.040  1.0
  Ca  Ca6  1  0.500  0.866  0.540  1.0
  Ca  Ca7  1  0.500  0.134  0.460  1.0
  Ca  Ca8  1  0.500  0.328  0.725  1.0
  Ca  Ca9  1  0.500  0.672  0.275  1.0
  Ca  Ca10  1  0.500  0.828  0.775  1.0
  Ca  Ca11  1  0.500  0.172  0.225  1.0
  Tl  Tl12  1  0.000  0.415  0.148  1.0
  Tl  Tl13  1  0.000  0.585  0.852  1.0
  Tl  Tl14  1  0.000  0.915  0.352  1.0
  Tl  Tl15  1  0.000  0.085  0.648  1.0
  Tl  Tl16  1  0.000  0.365  0.546  1.0
  Tl  Tl17  1  0.000  0.635  0.454  1.0
  Tl  Tl18  1  0.000  0.865  0.954  1.0
  Tl  Tl19  1  0.000  0.135  0.046  1.0
  O  O20  1  0.000  0.191  0.761  1.0
  O  O21  1  0.000  0.809  0.239  1.0
  O  O22  1  0.000  0.691  0.739  1.0
  O  O23  1  0.000  0.309  0.261  1.0
  O  O24  1  0.500  0.458  0.833  1.0
  O  O25  1  0.500  0.542  0.167  1.0
  O  O26  1  0.500  0.958  0.667  1.0
  O  O27  1  0.500  0.042  0.333  1.0
  O  O28  1  0.500  0.216  0.596  1.0
  O  O29  1  0.500  0.784  0.404  1.0
  O  O30  1  0.500  0.716  0.904  1.0
  O  O31  1  0.500  0.284  0.096  1.0
  O  O32  1  0.500  0.500  0.500  1.0
  O  O33  1  0.500  0.000  0.000  1.0
  O  O34  1  0.000  0.219  0.932  1.0
  O  O35  1  0.000  0.781  0.068  1.0
  O  O36  1  0.000  0.719  0.568  1.0
  O  O37  1  0.000  0.281  0.432  1.0
  O  O38  1  0.000  0.000  0.500  1.0
  O  O39  1  0.000  0.500  0.000  1.0
  O  O40  1  0.000  0.053  0.160  1.0
  O  O41  1  0.000  0.947  0.840  1.0
  O  O42  1  0.000  0.553  0.340  1.0
  O  O43  1  0.000  0.447  0.660  1.0
[/CIF]
.
The material structure described by Tl2Ca3O6 crystallizes in the orthorhombic Pbam space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(4), two equivalent O(1), two equivalent O(5), and two equivalent O(7) atoms to form distorted CaO7 pentagonal bipyramids that share corners with two equivalent Ca(2)O6 octahedra, corners with two equivalent Tl(1)O6 octahedra, corners with four equivalent Ca(3)O6 octahedra,  a cornercorner with one Ca(1)O7 pentagonal bipyramid,  an edgeedge with one Ca(2)O6 octahedra, edges with two equivalent Ca(3)O6 octahedra, edges with four equivalent Tl(2)O6 octahedra, and faces with two equivalent Ca(1)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 22-72°. In the second Ca site, Ca(2) is bonded to one O(2), one O(3), two equivalent O(5), and two equivalent O(6) atoms to form CaO6 octahedra that share corners with two equivalent Ca(2)O6 octahedra, corners with two equivalent Ca(3)O6 octahedra, corners with two equivalent Ca(1)O7 pentagonal bipyramids, edges with two equivalent Tl(2)O6 octahedra, edges with three equivalent Ca(2)O6 octahedra, edges with four equivalent Tl(1)O6 octahedra, and  an edgeedge with one Ca(1)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 0-66°. In the third Ca site, Ca(3) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(7) atoms to form CaO6 octahedra that share corners with two equivalent Ca(2)O6 octahedra, corners with two equivalent Tl(1)O6 octahedra, corners with four equivalent Ca(1)O7 pentagonal bipyramids, edges with two equivalent Ca(3)O6 octahedra, edges with two equivalent Tl(1)O6 octahedra, edges with two equivalent Tl(2)O6 octahedra, and edges with two equivalent Ca(1)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 8-66°. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to one O(1), one O(6), two equivalent O(2), and two equivalent O(3) atoms to form TlO6 octahedra that share  a cornercorner with one Tl(1)O6 octahedra, corners with two equivalent Ca(3)O6 octahedra, corners with two equivalent Tl(2)O6 octahedra, corners with two equivalent Ca(1)O7 pentagonal bipyramids,  an edgeedge with one Tl(2)O6 octahedra, edges with two equivalent Ca(3)O6 octahedra, edges with two equivalent Tl(1)O6 octahedra, and edges with four equivalent Ca(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-59°. In the second Tl site, Tl(2) is bonded to one O(5), one O(7), two equivalent O(3), and two equivalent O(4) atoms to form TlO6 octahedra that share corners with two equivalent Tl(1)O6 octahedra, corners with two equivalent Tl(2)O6 octahedra,  an edgeedge with one Tl(1)O6 octahedra, edges with two equivalent Ca(2)O6 octahedra, edges with two equivalent Ca(3)O6 octahedra, edges with three equivalent Tl(2)O6 octahedra, and edges with four equivalent Ca(1)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 0-4°. There are seven inequivalent O sites. In the first O site, O(4) is bonded to two equivalent Ca(1) and four equivalent Tl(2) atoms to form OCa2Tl4 octahedra that share corners with four equivalent O(3)Ca2Tl4 octahedra, corners with four equivalent O(1)Ca4Tl trigonal bipyramids, edges with two equivalent O(3)Ca2Tl4 octahedra, edges with two equivalent O(4)Ca2Tl4 octahedra, edges with four equivalent O(5)Ca4Tl square pyramids, and edges with four equivalent O(7)Ca4Tl square pyramids. The corner-sharing octahedral tilt angles are 3°. In the second O site, O(5) is bonded to two equivalent Ca(1), two equivalent Ca(2), and one Tl(2) atom to form distorted OCa4Tl square pyramids that share corners with two equivalent O(6)Ca4Tl2 octahedra, corners with three equivalent O(7)Ca4Tl square pyramids, corners with two equivalent O(2)Ca2Tl2 tetrahedra, corners with two equivalent O(1)Ca4Tl trigonal bipyramids,  an edgeedge with one O(6)Ca4Tl2 octahedra, edges with two equivalent O(3)Ca2Tl4 octahedra, edges with two equivalent O(4)Ca2Tl4 octahedra,  an edgeedge with one O(7)Ca4Tl square pyramid, edges with two equivalent O(5)Ca4Tl square pyramids, and  an edgeedge with one O(1)Ca4Tl trigonal bipyramid. The corner-sharing octahedral tilt angles are 6°. In the third O site, O(6) is bonded to four equivalent Ca(2) and two equivalent Tl(1) atoms to form OCa4Tl2 octahedra that share corners with four equivalent O(5)Ca4Tl square pyramids, corners with two equivalent O(1)Ca4Tl trigonal bipyramids, edges with two equivalent O(6)Ca4Tl2 octahedra, edges with four equivalent O(3)Ca2Tl4 octahedra, edges with two equivalent O(5)Ca4Tl square pyramids, and edges with four equivalent O(2)Ca2Tl2 tetrahedra. In the fourth O site, O(7) is bonded to two equivalent Ca(1), two equivalent Ca(3), and one Tl(2) atom to form distorted OCa4Tl square pyramids that share corners with three equivalent O(5)Ca4Tl square pyramids, corners with two equivalent O(2)Ca2Tl2 tetrahedra, corners with four equivalent O(1)Ca4Tl trigonal bipyramids, edges with two equivalent O(3)Ca2Tl4 octahedra, edges with two equivalent O(4)Ca2Tl4 octahedra,  an edgeedge with one O(5)Ca4Tl square pyramid, edges with two equivalent O(7)Ca4Tl square pyramids, and edges with two equivalent O(1)Ca4Tl trigonal bipyramids. In the fifth O site, O(1) is bonded to two equivalent Ca(1), two equivalent Ca(3), and one Tl(1) atom to form distorted OCa4Tl trigonal bipyramids that share  a cornercorner with one O(6)Ca4Tl2 octahedra, corners with two equivalent O(4)Ca2Tl4 octahedra, corners with two equivalent O(5)Ca4Tl square pyramids, corners with four equivalent O(7)Ca4Tl square pyramids, corners with four equivalent O(2)Ca2Tl2 tetrahedra, edges with two equivalent O(3)Ca2Tl4 octahedra,  an edgeedge with one O(5)Ca4Tl square pyramid, edges with two equivalent O(7)Ca4Tl square pyramids, and edges with two equivalent O(1)Ca4Tl trigonal bipyramids. The corner-sharing octahedral tilt angles range from 11-43°. In the sixth O site, O(2) is bonded to one Ca(2), one Ca(3), and two equivalent Tl(1) atoms to form OCa2Tl2 tetrahedra that share corners with four equivalent O(3)Ca2Tl4 octahedra, corners with two equivalent O(5)Ca4Tl square pyramids, corners with two equivalent O(7)Ca4Tl square pyramids, corners with two equivalent O(2)Ca2Tl2 tetrahedra, corners with four equivalent O(1)Ca4Tl trigonal bipyramids,  an edgeedge with one O(3)Ca2Tl4 octahedra, and edges with two equivalent O(6)Ca4Tl2 octahedra. The corner-sharing octahedral tilt angles range from 4-13°. In the seventh O site, O(3) is bonded to one Ca(2), one Ca(3), two equivalent Tl(1), and two equivalent Tl(2) atoms to form OCa2Tl4 octahedra that share corners with two equivalent O(4)Ca2Tl4 octahedra, corners with four equivalent O(2)Ca2Tl2 tetrahedra,  an edgeedge with one O(4)Ca2Tl4 octahedra, edges with two equivalent O(3)Ca2Tl4 octahedra, edges with two equivalent O(6)Ca4Tl2 octahedra, edges with two equivalent O(5)Ca4Tl square pyramids, edges with two equivalent O(7)Ca4Tl square pyramids,  an edgeedge with one O(2)Ca2Tl2 tetrahedra, and edges with two equivalent O(1)Ca4Tl trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3Tl2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.344
_cell_length_b   11.289
_cell_length_c   16.549
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   624.768
_cell_formula_units_Z   4
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  0.500  0.104  0.854  1.0
  Ca  Ca1  1  0.500  0.896  0.146  1.0
  Ca  Ca2  1  0.500  0.604  0.646  1.0
  Ca  Ca3  1  0.500  0.396  0.354  1.0
  Ca  Ca4  1  0.500  0.366  0.960  1.0
  Ca  Ca5  1  0.500  0.634  0.040  1.0
  Ca  Ca6  1  0.500  0.866  0.540  1.0
  Ca  Ca7  1  0.500  0.134  0.460  1.0
  Ca  Ca8  1  0.500  0.328  0.725  1.0
  Ca  Ca9  1  0.500  0.672  0.275  1.0
  Ca  Ca10  1  0.500  0.828  0.775  1.0
  Ca  Ca11  1  0.500  0.172  0.225  1.0
  Tl  Tl12  1  0.000  0.415  0.148  1.0
  Tl  Tl13  1  0.000  0.585  0.852  1.0
  Tl  Tl14  1  0.000  0.915  0.352  1.0
  Tl  Tl15  1  0.000  0.085  0.648  1.0
  Tl  Tl16  1  0.000  0.365  0.546  1.0
  Tl  Tl17  1  0.000  0.635  0.454  1.0
  Tl  Tl18  1  0.000  0.865  0.954  1.0
  Tl  Tl19  1  0.000  0.135  0.046  1.0
  O  O20  1  0.000  0.191  0.761  1.0
  O  O21  1  0.000  0.809  0.239  1.0
  O  O22  1  0.000  0.691  0.739  1.0
  O  O23  1  0.000  0.309  0.261  1.0
  O  O24  1  0.500  0.458  0.833  1.0
  O  O25  1  0.500  0.542  0.167  1.0
  O  O26  1  0.500  0.958  0.667  1.0
  O  O27  1  0.500  0.042  0.333  1.0
  O  O28  1  0.500  0.216  0.596  1.0
  O  O29  1  0.500  0.784  0.404  1.0
  O  O30  1  0.500  0.716  0.904  1.0
  O  O31  1  0.500  0.284  0.096  1.0
  O  O32  1  0.500  0.500  0.500  1.0
  O  O33  1  0.500  0.000  0.000  1.0
  O  O34  1  0.000  0.219  0.932  1.0
  O  O35  1  0.000  0.781  0.068  1.0
  O  O36  1  0.000  0.719  0.568  1.0
  O  O37  1  0.000  0.281  0.432  1.0
  O  O38  1  0.000  0.000  0.500  1.0
  O  O39  1  0.000  0.500  0.000  1.0
  O  O40  1  0.000  0.053  0.160  1.0
  O  O41  1  0.000  0.947  0.840  1.0
  O  O42  1  0.000  0.553  0.340  1.0
  O  O43  1  0.000  0.447  0.660  1.0
[/CIF]
.