The material structure described by Sr5Tl3 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to two equivalent Tl(1) and four equivalent Tl(2) atoms to form distorted SrTl6 octahedra that share corners with six equivalent Sr(1)Tl6 octahedra, corners with sixteen equivalent Sr(2)Tl5 trigonal bipyramids, and faces with eight equivalent Sr(2)Tl5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 0-54°. In the second Sr site, Sr(2) is bonded to two equivalent Tl(1) and three equivalent Tl(2) atoms to form distorted SrTl5 trigonal bipyramids that share corners with four equivalent Sr(1)Tl6 octahedra, corners with twelve equivalent Sr(2)Tl5 trigonal bipyramids, edges with seven equivalent Sr(2)Tl5 trigonal bipyramids, faces with two equivalent Sr(1)Tl6 octahedra, and  a faceface with one Sr(2)Tl5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 42-64°. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 10-coordinate geometry to two equivalent Sr(1) and eight equivalent Sr(2) atoms. In the second Tl site, Tl(2) is bonded in a 9-coordinate geometry to two equivalent Sr(1), six equivalent Sr(2), and one Tl(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr5Tl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.992
_cell_length_b   10.147
_cell_length_c   8.992
_cell_angle_alpha   116.299
_cell_angle_beta   90.000
_cell_angle_gamma   116.299
_symmetry_Int_Tables_number   1
_cell_volume   639.397
_cell_formula_units_Z   2
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  0.000  0.500  1.0
  Sr  Sr1  1  0.000  0.000  0.000  1.0
  Sr  Sr2  1  0.025  0.709  0.184  1.0
  Sr  Sr3  1  0.684  0.709  0.525  1.0
  Sr  Sr4  1  0.184  0.709  0.684  1.0
  Sr  Sr5  1  0.525  0.709  0.025  1.0
  Sr  Sr6  1  0.975  0.291  0.816  1.0
  Sr  Sr7  1  0.316  0.291  0.475  1.0
  Sr  Sr8  1  0.816  0.291  0.316  1.0
  Sr  Sr9  1  0.475  0.291  0.975  1.0
  Tl  Tl10  1  0.250  0.500  0.250  1.0
  Tl  Tl11  1  0.750  0.500  0.750  1.0
  Tl  Tl12  1  0.377  0.000  0.123  1.0
  Tl  Tl13  1  0.623  0.000  0.877  1.0
  Tl  Tl14  1  0.123  0.000  0.623  1.0
  Tl  Tl15  1  0.877  0.000  0.377  1.0
[/CIF]
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The material structure described by Sr5Tl3 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to two equivalent Tl(1) and four equivalent Tl(2) atoms to form distorted SrTl6 octahedra that share corners with six equivalent Sr(1)Tl6 octahedra, corners with sixteen equivalent Sr(2)Tl5 trigonal bipyramids, and faces with eight equivalent Sr(2)Tl5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 0-54°. In the second Sr site, Sr(2) is bonded to two equivalent Tl(1) and three equivalent Tl(2) atoms to form distorted SrTl5 trigonal bipyramids that share corners with four equivalent Sr(1)Tl6 octahedra, corners with twelve equivalent Sr(2)Tl5 trigonal bipyramids, edges with seven equivalent Sr(2)Tl5 trigonal bipyramids, faces with two equivalent Sr(1)Tl6 octahedra, and  a faceface with one Sr(2)Tl5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 42-64°. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 10-coordinate geometry to two equivalent Sr(1) and eight equivalent Sr(2) atoms. In the second Tl site, Tl(2) is bonded in a 9-coordinate geometry to two equivalent Sr(1), six equivalent Sr(2), and one Tl(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr5Tl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.992
_cell_length_b   10.147
_cell_length_c   8.992
_cell_angle_alpha   116.299
_cell_angle_beta   90.000
_cell_angle_gamma   116.299
_symmetry_Int_Tables_number   1
_cell_volume   639.397
_cell_formula_units_Z   2
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  0.000  0.500  1.0
  Sr  Sr1  1  0.000  0.000  0.000  1.0
  Sr  Sr2  1  0.025  0.709  0.184  1.0
  Sr  Sr3  1  0.684  0.709  0.525  1.0
  Sr  Sr4  1  0.184  0.709  0.684  1.0
  Sr  Sr5  1  0.525  0.709  0.025  1.0
  Sr  Sr6  1  0.975  0.291  0.816  1.0
  Sr  Sr7  1  0.316  0.291  0.475  1.0
  Sr  Sr8  1  0.816  0.291  0.316  1.0
  Sr  Sr9  1  0.475  0.291  0.975  1.0
  Tl  Tl10  1  0.250  0.500  0.250  1.0
  Tl  Tl11  1  0.750  0.500  0.750  1.0
  Tl  Tl12  1  0.377  0.000  0.123  1.0
  Tl  Tl13  1  0.623  0.000  0.877  1.0
  Tl  Tl14  1  0.123  0.000  0.623  1.0
  Tl  Tl15  1  0.877  0.000  0.377  1.0
[/CIF]
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