The material described by Sr4CaLaTl2(Cu2O7)2 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to one O(3), four equivalent O(1), and four equivalent O(2) atoms. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to one O(3), four equivalent O(1), and four equivalent O(2) atoms. Ca(1) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. La(1) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. Cu(1) is bonded to one O(1) and four equivalent O(2) atoms to form CuO5 square pyramids that share  a cornercorner with one Tl(1)O6 octahedra and corners with four equivalent Cu(1)O5 square pyramids. The corner-sharing octahedra are not tilted. Tl(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form TlO6 octahedra that share corners with four equivalent Tl(1)O6 octahedra, corners with two equivalent Cu(1)O5 square pyramids, and edges with four equivalent Tl(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(3) is bonded to one Sr(1), one Sr(2), and four equivalent Tl(1) atoms to form OSr2Tl4 octahedra that share corners with four equivalent O(3)Sr2Tl4 octahedra, corners with eight equivalent O(2)Sr2CaLaCu2 octahedra, edges with four equivalent O(3)Sr2Tl4 octahedra, and edges with eight equivalent O(1)Sr4TlCu octahedra. The corner-sharing octahedral tilt angles range from 0-43°. In the second O site, O(1) is bonded to two equivalent Sr(1), two equivalent Sr(2), one Cu(1), and one Tl(1) atom to form distorted OSr4TlCu octahedra that share corners with five equivalent O(1)Sr4TlCu octahedra, corners with eight equivalent O(2)Sr2CaLaCu2 octahedra, edges with four equivalent O(3)Sr2Tl4 octahedra, edges with four equivalent O(1)Sr4TlCu octahedra, and faces with four equivalent O(2)Sr2CaLaCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-55°. In the third O site, O(2) is bonded to one Sr(1), one Sr(2), one Ca(1), one La(1), and two equivalent Cu(1) atoms to form distorted OSr2CaLaCu2 octahedra that share corners with two equivalent O(3)Sr2Tl4 octahedra, corners with four equivalent O(1)Sr4TlCu octahedra, corners with eight equivalent O(2)Sr2CaLaCu2 octahedra, edges with three equivalent O(2)Sr2CaLaCu2 octahedra, faces with two equivalent O(1)Sr4TlCu octahedra, and faces with four equivalent O(2)Sr2CaLaCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. is represented by the CIF file [CIF]
data_Sr4CaLaTl2(Cu2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.901
_cell_length_b   12.901
_cell_length_c   12.901
_cell_angle_alpha   155.722
_cell_angle_beta   155.722
_cell_angle_gamma   34.601
_symmetry_Int_Tables_number   1
_cell_volume   362.565
_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
  Sr  Sr0  1  0.148  0.148  0.000  1.0
  Sr  Sr1  1  0.646  0.646  0.000  1.0
  Sr  Sr2  1  0.852  0.852  0.000  1.0
  Sr  Sr3  1  0.354  0.354  0.000  1.0
  Ca  Ca4  1  0.500  0.500  0.000  1.0
  La  La5  1  0.000  0.000  0.000  1.0
  Tl  Tl6  1  0.250  0.750  0.500  1.0
  Tl  Tl7  1  0.750  0.250  0.500  1.0
  Cu  Cu8  1  0.572  0.072  0.500  1.0
  Cu  Cu9  1  0.072  0.572  0.500  1.0
  Cu  Cu10  1  0.428  0.928  0.500  1.0
  Cu  Cu11  1  0.928  0.428  0.500  1.0
  O  O12  1  0.664  0.164  0.500  1.0
  O  O13  1  0.164  0.664  0.500  1.0
  O  O14  1  0.336  0.836  0.500  1.0
  O  O15  1  0.836  0.336  0.500  1.0
  O  O16  1  0.813  0.813  0.497  1.0
  O  O17  1  0.316  0.316  0.503  1.0
  O  O18  1  0.813  0.316  0.000  1.0
  O  O19  1  0.316  0.813  0.000  1.0
  O  O20  1  0.684  0.684  0.497  1.0
  O  O21  1  0.187  0.187  0.503  1.0
  O  O22  1  0.684  0.187  0.000  1.0
  O  O23  1  0.187  0.684  0.000  1.0
  O  O24  1  0.750  0.750  0.000  1.0
  O  O25  1  0.250  0.250  0.000  1.0
[/CIF]
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The material described by Sr4CaLaTl2(Cu2O7)2 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to one O(3), four equivalent O(1), and four equivalent O(2) atoms. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to one O(3), four equivalent O(1), and four equivalent O(2) atoms. Ca(1) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. La(1) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. Cu(1) is bonded to one O(1) and four equivalent O(2) atoms to form CuO5 square pyramids that share  a cornercorner with one Tl(1)O6 octahedra and corners with four equivalent Cu(1)O5 square pyramids. The corner-sharing octahedra are not tilted. Tl(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form TlO6 octahedra that share corners with four equivalent Tl(1)O6 octahedra, corners with two equivalent Cu(1)O5 square pyramids, and edges with four equivalent Tl(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(3) is bonded to one Sr(1), one Sr(2), and four equivalent Tl(1) atoms to form OSr2Tl4 octahedra that share corners with four equivalent O(3)Sr2Tl4 octahedra, corners with eight equivalent O(2)Sr2CaLaCu2 octahedra, edges with four equivalent O(3)Sr2Tl4 octahedra, and edges with eight equivalent O(1)Sr4TlCu octahedra. The corner-sharing octahedral tilt angles range from 0-43°. In the second O site, O(1) is bonded to two equivalent Sr(1), two equivalent Sr(2), one Cu(1), and one Tl(1) atom to form distorted OSr4TlCu octahedra that share corners with five equivalent O(1)Sr4TlCu octahedra, corners with eight equivalent O(2)Sr2CaLaCu2 octahedra, edges with four equivalent O(3)Sr2Tl4 octahedra, edges with four equivalent O(1)Sr4TlCu octahedra, and faces with four equivalent O(2)Sr2CaLaCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-55°. In the third O site, O(2) is bonded to one Sr(1), one Sr(2), one Ca(1), one La(1), and two equivalent Cu(1) atoms to form distorted OSr2CaLaCu2 octahedra that share corners with two equivalent O(3)Sr2Tl4 octahedra, corners with four equivalent O(1)Sr4TlCu octahedra, corners with eight equivalent O(2)Sr2CaLaCu2 octahedra, edges with three equivalent O(2)Sr2CaLaCu2 octahedra, faces with two equivalent O(1)Sr4TlCu octahedra, and faces with four equivalent O(2)Sr2CaLaCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. is represented by the CIF file [CIF]
data_Sr4CaLaTl2(Cu2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.901
_cell_length_b   12.901
_cell_length_c   12.901
_cell_angle_alpha   155.722
_cell_angle_beta   155.722
_cell_angle_gamma   34.601
_symmetry_Int_Tables_number   1
_cell_volume   362.565
_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
  Sr  Sr0  1  0.148  0.148  0.000  1.0
  Sr  Sr1  1  0.646  0.646  0.000  1.0
  Sr  Sr2  1  0.852  0.852  0.000  1.0
  Sr  Sr3  1  0.354  0.354  0.000  1.0
  Ca  Ca4  1  0.500  0.500  0.000  1.0
  La  La5  1  0.000  0.000  0.000  1.0
  Tl  Tl6  1  0.250  0.750  0.500  1.0
  Tl  Tl7  1  0.750  0.250  0.500  1.0
  Cu  Cu8  1  0.572  0.072  0.500  1.0
  Cu  Cu9  1  0.072  0.572  0.500  1.0
  Cu  Cu10  1  0.428  0.928  0.500  1.0
  Cu  Cu11  1  0.928  0.428  0.500  1.0
  O  O12  1  0.664  0.164  0.500  1.0
  O  O13  1  0.164  0.664  0.500  1.0
  O  O14  1  0.336  0.836  0.500  1.0
  O  O15  1  0.836  0.336  0.500  1.0
  O  O16  1  0.813  0.813  0.497  1.0
  O  O17  1  0.316  0.316  0.503  1.0
  O  O18  1  0.813  0.316  0.000  1.0
  O  O19  1  0.316  0.813  0.000  1.0
  O  O20  1  0.684  0.684  0.497  1.0
  O  O21  1  0.187  0.187  0.503  1.0
  O  O22  1  0.684  0.187  0.000  1.0
  O  O23  1  0.187  0.684  0.000  1.0
  O  O24  1  0.750  0.750  0.000  1.0
  O  O25  1  0.250  0.250  0.000  1.0
[/CIF]
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