The material described by TlSr3Fe2O8 crystallizes in the orthorhombic Pmm2 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(5), two equivalent O(1), two equivalent O(2), and four equivalent O(4) atoms. In the second Sr site, Sr(2) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Sr(2)O12 cuboctahedra, and faces with eight equivalent Fe(1)O6 octahedra. Fe(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form FeO6 octahedra that share corners with five equivalent Fe(1)O6 octahedra and faces with four equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-5°. Tl(1) is bonded in a see-saw-like geometry to two equivalent O(4) and two equivalent O(5) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Fe(1) atoms to form distorted OSr4Fe2 octahedra that share corners with four equivalent O(1)Sr4Fe2 octahedra, corners with four equivalent O(2)Sr4Fe2 octahedra, corners with four equivalent O(3)Sr4Fe2 octahedra, corners with four equivalent O(4)Sr4TlFe octahedra, edges with three equivalent O(1)Sr4Fe2 octahedra, faces with two equivalent O(3)Sr4Fe2 octahedra, faces with two equivalent O(4)Sr4TlFe octahedra, and faces with four equivalent O(2)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second O site, O(2) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Fe(1) atoms to form distorted OSr4Fe2 octahedra that share corners with four equivalent O(1)Sr4Fe2 octahedra, corners with four equivalent O(2)Sr4Fe2 octahedra, corners with four equivalent O(3)Sr4Fe2 octahedra, corners with four equivalent O(4)Sr4TlFe octahedra, edges with three equivalent O(2)Sr4Fe2 octahedra, faces with two equivalent O(3)Sr4Fe2 octahedra, faces with two equivalent O(4)Sr4TlFe octahedra, and faces with four equivalent O(1)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the third O site, O(3) is bonded to four equivalent Sr(2) and two equivalent Fe(1) atoms to form distorted OSr4Fe2 octahedra that share corners with two equivalent O(4)Sr4TlFe octahedra, corners with four equivalent O(3)Sr4Fe2 octahedra, corners with eight equivalent O(1)Sr4Fe2 octahedra, corners with eight equivalent O(2)Sr4Fe2 octahedra, edges with four equivalent O(3)Sr4Fe2 octahedra, faces with four equivalent O(1)Sr4Fe2 octahedra, and faces with four equivalent O(2)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the fourth O site, O(4) is bonded to four equivalent Sr(1), one Fe(1), and one Tl(1) atom to form distorted OSr4TlFe octahedra that share  a cornercorner with one O(3)Sr4Fe2 octahedra, corners with four equivalent O(1)Sr4Fe2 octahedra, corners with four equivalent O(2)Sr4Fe2 octahedra, corners with five equivalent O(4)Sr4TlFe octahedra, edges with four equivalent O(4)Sr4TlFe octahedra, faces with two equivalent O(1)Sr4Fe2 octahedra, and faces with two equivalent O(2)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 2-53°. In the fifth O site, O(5) is bonded in a see-saw-like geometry to two equivalent Sr(1) and two equivalent Tl(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr3Tl(FeO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.883
_cell_length_b   3.897
_cell_length_c   12.687
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   191.989
_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  0.500  0.499  0.802  1.0
  Sr  Sr1  1  0.500  0.499  0.198  1.0
  Sr  Sr2  1  0.500  0.500  0.500  1.0
  Tl  Tl3  1  0.000  0.938  0.000  1.0
  Fe  Fe4  1  0.000  0.000  0.655  1.0
  Fe  Fe5  1  0.000  0.000  0.345  1.0
  O  O6  1  0.500  0.998  0.662  1.0
  O  O7  1  0.000  0.501  0.662  1.0
  O  O8  1  0.500  0.998  0.338  1.0
  O  O9  1  0.000  0.501  0.338  1.0
  O  O10  1  0.000  0.001  0.500  1.0
  O  O11  1  0.000  0.019  0.833  1.0
  O  O12  1  0.000  0.019  0.167  1.0
  O  O13  1  0.500  0.600  0.000  1.0
[/CIF]
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The material described by TlSr3Fe2O8 crystallizes in the orthorhombic Pmm2 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(5), two equivalent O(1), two equivalent O(2), and four equivalent O(4) atoms. In the second Sr site, Sr(2) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Sr(2)O12 cuboctahedra, and faces with eight equivalent Fe(1)O6 octahedra. Fe(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form FeO6 octahedra that share corners with five equivalent Fe(1)O6 octahedra and faces with four equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-5°. Tl(1) is bonded in a see-saw-like geometry to two equivalent O(4) and two equivalent O(5) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Fe(1) atoms to form distorted OSr4Fe2 octahedra that share corners with four equivalent O(1)Sr4Fe2 octahedra, corners with four equivalent O(2)Sr4Fe2 octahedra, corners with four equivalent O(3)Sr4Fe2 octahedra, corners with four equivalent O(4)Sr4TlFe octahedra, edges with three equivalent O(1)Sr4Fe2 octahedra, faces with two equivalent O(3)Sr4Fe2 octahedra, faces with two equivalent O(4)Sr4TlFe octahedra, and faces with four equivalent O(2)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second O site, O(2) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Fe(1) atoms to form distorted OSr4Fe2 octahedra that share corners with four equivalent O(1)Sr4Fe2 octahedra, corners with four equivalent O(2)Sr4Fe2 octahedra, corners with four equivalent O(3)Sr4Fe2 octahedra, corners with four equivalent O(4)Sr4TlFe octahedra, edges with three equivalent O(2)Sr4Fe2 octahedra, faces with two equivalent O(3)Sr4Fe2 octahedra, faces with two equivalent O(4)Sr4TlFe octahedra, and faces with four equivalent O(1)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the third O site, O(3) is bonded to four equivalent Sr(2) and two equivalent Fe(1) atoms to form distorted OSr4Fe2 octahedra that share corners with two equivalent O(4)Sr4TlFe octahedra, corners with four equivalent O(3)Sr4Fe2 octahedra, corners with eight equivalent O(1)Sr4Fe2 octahedra, corners with eight equivalent O(2)Sr4Fe2 octahedra, edges with four equivalent O(3)Sr4Fe2 octahedra, faces with four equivalent O(1)Sr4Fe2 octahedra, and faces with four equivalent O(2)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the fourth O site, O(4) is bonded to four equivalent Sr(1), one Fe(1), and one Tl(1) atom to form distorted OSr4TlFe octahedra that share  a cornercorner with one O(3)Sr4Fe2 octahedra, corners with four equivalent O(1)Sr4Fe2 octahedra, corners with four equivalent O(2)Sr4Fe2 octahedra, corners with five equivalent O(4)Sr4TlFe octahedra, edges with four equivalent O(4)Sr4TlFe octahedra, faces with two equivalent O(1)Sr4Fe2 octahedra, and faces with two equivalent O(2)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 2-53°. In the fifth O site, O(5) is bonded in a see-saw-like geometry to two equivalent Sr(1) and two equivalent Tl(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr3Tl(FeO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.883
_cell_length_b   3.897
_cell_length_c   12.687
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   191.989
_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  0.500  0.499  0.802  1.0
  Sr  Sr1  1  0.500  0.499  0.198  1.0
  Sr  Sr2  1  0.500  0.500  0.500  1.0
  Tl  Tl3  1  0.000  0.938  0.000  1.0
  Fe  Fe4  1  0.000  0.000  0.655  1.0
  Fe  Fe5  1  0.000  0.000  0.345  1.0
  O  O6  1  0.500  0.998  0.662  1.0
  O  O7  1  0.000  0.501  0.662  1.0
  O  O8  1  0.500  0.998  0.338  1.0
  O  O9  1  0.000  0.501  0.338  1.0
  O  O10  1  0.000  0.001  0.500  1.0
  O  O11  1  0.000  0.019  0.833  1.0
  O  O12  1  0.000  0.019  0.167  1.0
  O  O13  1  0.500  0.600  0.000  1.0
[/CIF]
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