The crystal structure described by ZrTl2PbS4 is Krennerite-derived structured and crystallizes in the monoclinic C2/c space group. Zr(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form ZrS6 octahedra that share edges with two equivalent Zr(1)S6 octahedra and edges with four equivalent Pb(1)S6 octahedra. Tl(1) is bonded in a 3-coordinate geometry to one S(1) and two equivalent S(2) atoms. Pb(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form PbS6 octahedra that share edges with two equivalent Pb(1)S6 octahedra and edges with four equivalent Zr(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 2-coordinate geometry to two equivalent Zr(1), one Tl(1), and one Pb(1) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Zr(1), two equivalent Tl(1), and two equivalent Pb(1) atoms. is represented by the CIF card [CIF]
data_ZrTl2PbS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.807
_cell_length_b   8.807
_cell_length_c   6.828
_cell_angle_alpha   73.335
_cell_angle_beta   73.335
_cell_angle_gamma   56.031
_symmetry_Int_Tables_number   1
_cell_volume   415.360
_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
  Zr  Zr0  1  0.123  0.877  0.750  1.0
  Zr  Zr1  1  0.877  0.123  0.250  1.0
  Tl  Tl2  1  0.124  0.377  0.735  1.0
  Tl  Tl3  1  0.623  0.876  0.765  1.0
  Tl  Tl4  1  0.876  0.623  0.265  1.0
  Tl  Tl5  1  0.377  0.124  0.235  1.0
  Pb  Pb6  1  0.624  0.376  0.750  1.0
  Pb  Pb7  1  0.376  0.624  0.250  1.0
  S  S8  1  0.007  0.801  0.502  1.0
  S  S9  1  0.199  0.993  0.998  1.0
  S  S10  1  0.993  0.199  0.498  1.0
  S  S11  1  0.801  0.007  0.002  1.0
  S  S12  1  0.233  0.555  0.964  1.0
  S  S13  1  0.445  0.767  0.536  1.0
  S  S14  1  0.767  0.445  0.036  1.0
  S  S15  1  0.555  0.233  0.464  1.0
[/CIF]
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The crystal structure described by ZrTl2PbS4 is Krennerite-derived structured and crystallizes in the monoclinic C2/c space group. Zr(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form ZrS6 octahedra that share edges with two equivalent Zr(1)S6 octahedra and edges with four equivalent Pb(1)S6 octahedra. Tl(1) is bonded in a 3-coordinate geometry to one S(1) and two equivalent S(2) atoms. Pb(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form PbS6 octahedra that share edges with two equivalent Pb(1)S6 octahedra and edges with four equivalent Zr(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 2-coordinate geometry to two equivalent Zr(1), one Tl(1), and one Pb(1) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Zr(1), two equivalent Tl(1), and two equivalent Pb(1) atoms. is represented by the CIF card [CIF]
data_ZrTl2PbS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.807
_cell_length_b   8.807
_cell_length_c   6.828
_cell_angle_alpha   73.335
_cell_angle_beta   73.335
_cell_angle_gamma   56.031
_symmetry_Int_Tables_number   1
_cell_volume   415.360
_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
  Zr  Zr0  1  0.123  0.877  0.750  1.0
  Zr  Zr1  1  0.877  0.123  0.250  1.0
  Tl  Tl2  1  0.124  0.377  0.735  1.0
  Tl  Tl3  1  0.623  0.876  0.765  1.0
  Tl  Tl4  1  0.876  0.623  0.265  1.0
  Tl  Tl5  1  0.377  0.124  0.235  1.0
  Pb  Pb6  1  0.624  0.376  0.750  1.0
  Pb  Pb7  1  0.376  0.624  0.250  1.0
  S  S8  1  0.007  0.801  0.502  1.0
  S  S9  1  0.199  0.993  0.998  1.0
  S  S10  1  0.993  0.199  0.498  1.0
  S  S11  1  0.801  0.007  0.002  1.0
  S  S12  1  0.233  0.555  0.964  1.0
  S  S13  1  0.445  0.767  0.536  1.0
  S  S14  1  0.767  0.445  0.036  1.0
  S  S15  1  0.555  0.233  0.464  1.0
[/CIF]
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