The material described by Sr2TlI5 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to two equivalent I(2), two equivalent I(3), two equivalent I(4), and two equivalent I(5) atoms. In the second Sr site, Sr(2) is bonded to one I(2), one I(3), one I(4), two equivalent I(1), and two equivalent I(5) atoms to form distorted edge-sharing SrI7 pentagonal bipyramids. Tl(1) is bonded in a 1-coordinate geometry to two equivalent I(1) atoms. There are five inequivalent I sites. In the first I site, I(1) is bonded in a 4-coordinate geometry to two equivalent Sr(2) and two equivalent Tl(1) atoms. In the second I site, I(2) is bonded in a distorted T-shaped geometry to one Sr(2) and two equivalent Sr(1) atoms. In the third I site, I(3) is bonded in a distorted trigonal non-coplanar geometry to one Sr(2) and two equivalent Sr(1) atoms. In the fourth I site, I(4) is bonded in a distorted trigonal non-coplanar geometry to one Sr(2) and two equivalent Sr(1) atoms. In the fifth I site, I(5) is bonded to two equivalent Sr(1) and two equivalent Sr(2) atoms to form a mixture of distorted edge and corner-sharing ISr4 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2TlI5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.077
_cell_length_b   9.978
_cell_length_c   14.425
_cell_angle_alpha   89.861
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1306.398
_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
  Sr  Sr0  1  0.024  0.002  0.321  1.0
  Sr  Sr1  1  0.976  0.998  0.679  1.0
  Sr  Sr2  1  0.524  0.998  0.179  1.0
  Sr  Sr3  1  0.476  0.002  0.821  1.0
  Sr  Sr4  1  0.078  0.250  0.005  1.0
  Sr  Sr5  1  0.922  0.750  0.995  1.0
  Sr  Sr6  1  0.578  0.750  0.495  1.0
  Sr  Sr7  1  0.422  0.250  0.505  1.0
  Tl  Tl8  1  0.017  0.491  0.321  1.0
  Tl  Tl9  1  0.983  0.509  0.679  1.0
  Tl  Tl10  1  0.517  0.509  0.179  1.0
  Tl  Tl11  1  0.483  0.491  0.821  1.0
  I  I12  1  0.165  0.539  0.093  1.0
  I  I13  1  0.835  0.461  0.907  1.0
  I  I14  1  0.665  0.461  0.407  1.0
  I  I15  1  0.335  0.539  0.593  1.0
  I  I16  1  0.837  0.227  0.183  1.0
  I  I17  1  0.163  0.773  0.817  1.0
  I  I18  1  0.337  0.773  0.317  1.0
  I  I19  1  0.663  0.227  0.683  1.0
  I  I20  1  0.307  0.232  0.282  1.0
  I  I21  1  0.693  0.768  0.718  1.0
  I  I22  1  0.807  0.768  0.218  1.0
  I  I23  1  0.193  0.232  0.782  1.0
  I  I24  1  0.461  0.224  0.002  1.0
  I  I25  1  0.539  0.776  0.998  1.0
  I  I26  1  0.961  0.776  0.498  1.0
  I  I27  1  0.039  0.224  0.502  1.0
  I  I28  1  0.662  0.043  0.401  1.0
  I  I29  1  0.338  0.957  0.599  1.0
  I  I30  1  0.162  0.957  0.099  1.0
  I  I31  1  0.838  0.043  0.901  1.0
[/CIF]
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The material described by Sr2TlI5 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to two equivalent I(2), two equivalent I(3), two equivalent I(4), and two equivalent I(5) atoms. In the second Sr site, Sr(2) is bonded to one I(2), one I(3), one I(4), two equivalent I(1), and two equivalent I(5) atoms to form distorted edge-sharing SrI7 pentagonal bipyramids. Tl(1) is bonded in a 1-coordinate geometry to two equivalent I(1) atoms. There are five inequivalent I sites. In the first I site, I(1) is bonded in a 4-coordinate geometry to two equivalent Sr(2) and two equivalent Tl(1) atoms. In the second I site, I(2) is bonded in a distorted T-shaped geometry to one Sr(2) and two equivalent Sr(1) atoms. In the third I site, I(3) is bonded in a distorted trigonal non-coplanar geometry to one Sr(2) and two equivalent Sr(1) atoms. In the fourth I site, I(4) is bonded in a distorted trigonal non-coplanar geometry to one Sr(2) and two equivalent Sr(1) atoms. In the fifth I site, I(5) is bonded to two equivalent Sr(1) and two equivalent Sr(2) atoms to form a mixture of distorted edge and corner-sharing ISr4 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2TlI5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.077
_cell_length_b   9.978
_cell_length_c   14.425
_cell_angle_alpha   89.861
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1306.398
_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
  Sr  Sr0  1  0.024  0.002  0.321  1.0
  Sr  Sr1  1  0.976  0.998  0.679  1.0
  Sr  Sr2  1  0.524  0.998  0.179  1.0
  Sr  Sr3  1  0.476  0.002  0.821  1.0
  Sr  Sr4  1  0.078  0.250  0.005  1.0
  Sr  Sr5  1  0.922  0.750  0.995  1.0
  Sr  Sr6  1  0.578  0.750  0.495  1.0
  Sr  Sr7  1  0.422  0.250  0.505  1.0
  Tl  Tl8  1  0.017  0.491  0.321  1.0
  Tl  Tl9  1  0.983  0.509  0.679  1.0
  Tl  Tl10  1  0.517  0.509  0.179  1.0
  Tl  Tl11  1  0.483  0.491  0.821  1.0
  I  I12  1  0.165  0.539  0.093  1.0
  I  I13  1  0.835  0.461  0.907  1.0
  I  I14  1  0.665  0.461  0.407  1.0
  I  I15  1  0.335  0.539  0.593  1.0
  I  I16  1  0.837  0.227  0.183  1.0
  I  I17  1  0.163  0.773  0.817  1.0
  I  I18  1  0.337  0.773  0.317  1.0
  I  I19  1  0.663  0.227  0.683  1.0
  I  I20  1  0.307  0.232  0.282  1.0
  I  I21  1  0.693  0.768  0.718  1.0
  I  I22  1  0.807  0.768  0.218  1.0
  I  I23  1  0.193  0.232  0.782  1.0
  I  I24  1  0.461  0.224  0.002  1.0
  I  I25  1  0.539  0.776  0.998  1.0
  I  I26  1  0.961  0.776  0.498  1.0
  I  I27  1  0.039  0.224  0.502  1.0
  I  I28  1  0.662  0.043  0.401  1.0
  I  I29  1  0.338  0.957  0.599  1.0
  I  I30  1  0.162  0.957  0.099  1.0
  I  I31  1  0.838  0.043  0.901  1.0
[/CIF]
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