The material described by ZrTl2PbSe4 is Krennerite-derived structured and crystallizes in the monoclinic C2/c space group. Zr(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form ZrSe6 octahedra that share edges with two equivalent Zr(1)Se6 octahedra and edges with four equivalent Pb(1)Se6 octahedra. Tl(1) is bonded in a 6-coordinate geometry to three equivalent Se(1) and three equivalent Se(2) atoms. Pb(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form PbSe6 octahedra that share edges with two equivalent Pb(1)Se6 octahedra and edges with four equivalent Zr(1)Se6 octahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to two equivalent Zr(1), three equivalent Tl(1), and one Pb(1) atom. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to one Zr(1), three equivalent Tl(1), and two equivalent Pb(1) atoms. is represented by the CIF card [CIF]
data_ZrTl2PbSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.130
_cell_length_b   9.130
_cell_length_c   7.176
_cell_angle_alpha   73.442
_cell_angle_beta   73.442
_cell_angle_gamma   56.314
_symmetry_Int_Tables_number   1
_cell_volume   471.087
_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  0.125  0.875  0.750  1.0
  Zr  Zr1  1  0.875  0.125  0.250  1.0
  Tl  Tl2  1  0.126  0.378  0.731  1.0
  Tl  Tl3  1  0.622  0.874  0.769  1.0
  Tl  Tl4  1  0.874  0.622  0.269  1.0
  Tl  Tl5  1  0.378  0.126  0.231  1.0
  Pb  Pb6  1  0.623  0.377  0.750  1.0
  Pb  Pb7  1  0.377  0.623  0.250  1.0
  Se  Se8  1  0.005  0.797  0.503  1.0
  Se  Se9  1  0.203  0.995  0.997  1.0
  Se  Se10  1  0.995  0.203  0.497  1.0
  Se  Se11  1  0.797  0.005  0.003  1.0
  Se  Se12  1  0.236  0.548  0.967  1.0
  Se  Se13  1  0.452  0.764  0.533  1.0
  Se  Se14  1  0.764  0.452  0.033  1.0
  Se  Se15  1  0.548  0.236  0.467  1.0
[/CIF]
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The material described by ZrTl2PbSe4 is Krennerite-derived structured and crystallizes in the monoclinic C2/c space group. Zr(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form ZrSe6 octahedra that share edges with two equivalent Zr(1)Se6 octahedra and edges with four equivalent Pb(1)Se6 octahedra. Tl(1) is bonded in a 6-coordinate geometry to three equivalent Se(1) and three equivalent Se(2) atoms. Pb(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form PbSe6 octahedra that share edges with two equivalent Pb(1)Se6 octahedra and edges with four equivalent Zr(1)Se6 octahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to two equivalent Zr(1), three equivalent Tl(1), and one Pb(1) atom. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to one Zr(1), three equivalent Tl(1), and two equivalent Pb(1) atoms. is represented by the CIF card [CIF]
data_ZrTl2PbSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.130
_cell_length_b   9.130
_cell_length_c   7.176
_cell_angle_alpha   73.442
_cell_angle_beta   73.442
_cell_angle_gamma   56.314
_symmetry_Int_Tables_number   1
_cell_volume   471.087
_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  0.125  0.875  0.750  1.0
  Zr  Zr1  1  0.875  0.125  0.250  1.0
  Tl  Tl2  1  0.126  0.378  0.731  1.0
  Tl  Tl3  1  0.622  0.874  0.769  1.0
  Tl  Tl4  1  0.874  0.622  0.269  1.0
  Tl  Tl5  1  0.378  0.126  0.231  1.0
  Pb  Pb6  1  0.623  0.377  0.750  1.0
  Pb  Pb7  1  0.377  0.623  0.250  1.0
  Se  Se8  1  0.005  0.797  0.503  1.0
  Se  Se9  1  0.203  0.995  0.997  1.0
  Se  Se10  1  0.995  0.203  0.497  1.0
  Se  Se11  1  0.797  0.005  0.003  1.0
  Se  Se12  1  0.236  0.548  0.967  1.0
  Se  Se13  1  0.452  0.764  0.533  1.0
  Se  Se14  1  0.764  0.452  0.033  1.0
  Se  Se15  1  0.548  0.236  0.467  1.0
[/CIF]
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