The material described by TlCr5Te8 crystallizes in the triclinic P1 space group. There are five inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one Te(1), one Te(2), two equivalent Te(5), and two equivalent Te(7) atoms to form a mixture of face, corner, and edge-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the second Cr site, Cr(2) is bonded to one Te(1), one Te(3), two equivalent Te(6), and two equivalent Te(7) atoms to form a mixture of face, corner, and edge-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the third Cr site, Cr(3) is bonded to one Te(4), one Te(5), two equivalent Te(1), and two equivalent Te(8) atoms to form a mixture of corner and edge-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles are 49°. In the fourth Cr site, Cr(4) is bonded to one Te(6), one Te(8), two equivalent Te(2), and two equivalent Te(3) atoms to form a mixture of face, corner, and edge-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the fifth Cr site, Cr(5) is bonded to one Te(7), one Te(8), two equivalent Te(2), and two equivalent Te(4) atoms to form a mixture of face, corner, and edge-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. Tl(1) is bonded in a 5-coordinate geometry to one Te(8), two equivalent Te(3), and two equivalent Te(4) atoms. There are eight inequivalent Te sites. In the first Te site, Te(1) is bonded in a rectangular see-saw-like geometry to one Cr(1), one Cr(2), and two equivalent Cr(3) atoms. In the second Te site, Te(2) is bonded to one Cr(1), two equivalent Cr(4), and two equivalent Cr(5) atoms to form distorted edge-sharing TeCr5 trigonal bipyramids. In the third Te site, Te(3) is bonded in a 3-coordinate geometry to one Cr(2), two equivalent Cr(4), and two equivalent Tl(1) atoms. In the fourth Te site, Te(4) is bonded in a 3-coordinate geometry to one Cr(3), two equivalent Cr(5), and two equivalent Tl(1) atoms. In the fifth Te site, Te(5) is bonded in a distorted T-shaped geometry to one Cr(3) and two equivalent Cr(1) atoms. In the sixth Te site, Te(6) is bonded in a distorted T-shaped geometry to one Cr(4) and two equivalent Cr(2) atoms. In the seventh Te site, Te(7) is bonded to one Cr(5), two equivalent Cr(1), and two equivalent Cr(2) atoms to form distorted edge-sharing TeCr5 trigonal bipyramids. In the eighth Te site, Te(8) is bonded in a rectangular see-saw-like geometry to one Cr(4), one Cr(5), two equivalent Cr(3), and one Tl(1) atom. is represented by the CIF card [CIF]
data_TlCr5Te8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.987
_cell_length_b   9.658
_cell_length_c   10.555
_cell_angle_alpha   105.018
_cell_angle_beta   100.865
_cell_angle_gamma   89.954
_symmetry_Int_Tables_number   1
_cell_volume   385.039
_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
  Tl  Tl0  1  0.964  0.005  0.942  1.0
  Cr  Cr1  1  0.159  0.475  0.316  1.0
  Cr  Cr2  1  0.206  0.830  0.410  1.0
  Cr  Cr3  1  0.502  0.501  0.003  1.0
  Cr  Cr4  1  0.796  0.171  0.593  1.0
  Cr  Cr5  1  0.843  0.523  0.686  1.0
  Te  Te6  1  0.076  0.655  0.153  1.0
  Te  Te7  1  0.263  0.344  0.524  1.0
  Te  Te8  1  0.330  0.009  0.660  1.0
  Te  Te9  1  0.417  0.680  0.835  1.0
  Te  Te10  1  0.585  0.318  0.167  1.0
  Te  Te11  1  0.674  0.991  0.345  1.0
  Te  Te12  1  0.740  0.653  0.477  1.0
  Te  Te13  1  0.927  0.345  0.853  1.0
[/CIF]
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The material described by TlCr5Te8 crystallizes in the triclinic P1 space group. There are five inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one Te(1), one Te(2), two equivalent Te(5), and two equivalent Te(7) atoms to form a mixture of face, corner, and edge-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the second Cr site, Cr(2) is bonded to one Te(1), one Te(3), two equivalent Te(6), and two equivalent Te(7) atoms to form a mixture of face, corner, and edge-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the third Cr site, Cr(3) is bonded to one Te(4), one Te(5), two equivalent Te(1), and two equivalent Te(8) atoms to form a mixture of corner and edge-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles are 49°. In the fourth Cr site, Cr(4) is bonded to one Te(6), one Te(8), two equivalent Te(2), and two equivalent Te(3) atoms to form a mixture of face, corner, and edge-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the fifth Cr site, Cr(5) is bonded to one Te(7), one Te(8), two equivalent Te(2), and two equivalent Te(4) atoms to form a mixture of face, corner, and edge-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. Tl(1) is bonded in a 5-coordinate geometry to one Te(8), two equivalent Te(3), and two equivalent Te(4) atoms. There are eight inequivalent Te sites. In the first Te site, Te(1) is bonded in a rectangular see-saw-like geometry to one Cr(1), one Cr(2), and two equivalent Cr(3) atoms. In the second Te site, Te(2) is bonded to one Cr(1), two equivalent Cr(4), and two equivalent Cr(5) atoms to form distorted edge-sharing TeCr5 trigonal bipyramids. In the third Te site, Te(3) is bonded in a 3-coordinate geometry to one Cr(2), two equivalent Cr(4), and two equivalent Tl(1) atoms. In the fourth Te site, Te(4) is bonded in a 3-coordinate geometry to one Cr(3), two equivalent Cr(5), and two equivalent Tl(1) atoms. In the fifth Te site, Te(5) is bonded in a distorted T-shaped geometry to one Cr(3) and two equivalent Cr(1) atoms. In the sixth Te site, Te(6) is bonded in a distorted T-shaped geometry to one Cr(4) and two equivalent Cr(2) atoms. In the seventh Te site, Te(7) is bonded to one Cr(5), two equivalent Cr(1), and two equivalent Cr(2) atoms to form distorted edge-sharing TeCr5 trigonal bipyramids. In the eighth Te site, Te(8) is bonded in a rectangular see-saw-like geometry to one Cr(4), one Cr(5), two equivalent Cr(3), and one Tl(1) atom. is represented by the CIF card [CIF]
data_TlCr5Te8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.987
_cell_length_b   9.658
_cell_length_c   10.555
_cell_angle_alpha   105.018
_cell_angle_beta   100.865
_cell_angle_gamma   89.954
_symmetry_Int_Tables_number   1
_cell_volume   385.039
_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
  Tl  Tl0  1  0.964  0.005  0.942  1.0
  Cr  Cr1  1  0.159  0.475  0.316  1.0
  Cr  Cr2  1  0.206  0.830  0.410  1.0
  Cr  Cr3  1  0.502  0.501  0.003  1.0
  Cr  Cr4  1  0.796  0.171  0.593  1.0
  Cr  Cr5  1  0.843  0.523  0.686  1.0
  Te  Te6  1  0.076  0.655  0.153  1.0
  Te  Te7  1  0.263  0.344  0.524  1.0
  Te  Te8  1  0.330  0.009  0.660  1.0
  Te  Te9  1  0.417  0.680  0.835  1.0
  Te  Te10  1  0.585  0.318  0.167  1.0
  Te  Te11  1  0.674  0.991  0.345  1.0
  Te  Te12  1  0.740  0.653  0.477  1.0
  Te  Te13  1  0.927  0.345  0.853  1.0
[/CIF]
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