The compound described by Zr5Pb3Te crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 6-coordinate geometry to six equivalent Pb(1) atoms. In the second Zr site, Zr(2) is bonded to five equivalent Pb(1) and two equivalent Te(1) atoms to form a mixture of distorted edge, corner, and face-sharing ZrTe2Pb5 pentagonal bipyramids. Pb(1) is bonded in a 9-coordinate geometry to four equivalent Zr(1) and five equivalent Zr(2) atoms. Te(1) is bonded to six equivalent Zr(2) atoms to form face-sharing TeZr6 octahedra. is represented by the CIF file [CIF]
data_Zr5TePb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.846
_cell_length_b   8.846
_cell_length_c   6.183
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   419.042
_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  0.667  0.333  0.000  1.0
  Zr  Zr1  1  0.333  0.667  0.000  1.0
  Zr  Zr2  1  0.333  0.667  0.500  1.0
  Zr  Zr3  1  0.667  0.333  0.500  1.0
  Zr  Zr4  1  0.723  0.723  0.750  1.0
  Zr  Zr5  1  0.277  0.000  0.750  1.0
  Zr  Zr6  1  0.000  0.277  0.750  1.0
  Zr  Zr7  1  0.277  0.277  0.250  1.0
  Zr  Zr8  1  0.723  0.000  0.250  1.0
  Zr  Zr9  1  0.000  0.723  0.250  1.0
  Te  Te10  1  0.000  0.000  0.000  1.0
  Te  Te11  1  0.000  0.000  0.500  1.0
  Pb  Pb12  1  0.389  0.389  0.750  1.0
  Pb  Pb13  1  0.611  0.000  0.750  1.0
  Pb  Pb14  1  0.000  0.611  0.750  1.0
  Pb  Pb15  1  0.611  0.611  0.250  1.0
  Pb  Pb16  1  0.389  0.000  0.250  1.0
  Pb  Pb17  1  0.000  0.389  0.250  1.0
[/CIF]
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The compound described by Zr5Pb3Te crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 6-coordinate geometry to six equivalent Pb(1) atoms. In the second Zr site, Zr(2) is bonded to five equivalent Pb(1) and two equivalent Te(1) atoms to form a mixture of distorted edge, corner, and face-sharing ZrTe2Pb5 pentagonal bipyramids. Pb(1) is bonded in a 9-coordinate geometry to four equivalent Zr(1) and five equivalent Zr(2) atoms. Te(1) is bonded to six equivalent Zr(2) atoms to form face-sharing TeZr6 octahedra. is represented by the CIF file [CIF]
data_Zr5TePb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.846
_cell_length_b   8.846
_cell_length_c   6.183
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   419.042
_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  0.667  0.333  0.000  1.0
  Zr  Zr1  1  0.333  0.667  0.000  1.0
  Zr  Zr2  1  0.333  0.667  0.500  1.0
  Zr  Zr3  1  0.667  0.333  0.500  1.0
  Zr  Zr4  1  0.723  0.723  0.750  1.0
  Zr  Zr5  1  0.277  0.000  0.750  1.0
  Zr  Zr6  1  0.000  0.277  0.750  1.0
  Zr  Zr7  1  0.277  0.277  0.250  1.0
  Zr  Zr8  1  0.723  0.000  0.250  1.0
  Zr  Zr9  1  0.000  0.723  0.250  1.0
  Te  Te10  1  0.000  0.000  0.000  1.0
  Te  Te11  1  0.000  0.000  0.500  1.0
  Pb  Pb12  1  0.389  0.389  0.750  1.0
  Pb  Pb13  1  0.611  0.000  0.750  1.0
  Pb  Pb14  1  0.000  0.611  0.750  1.0
  Pb  Pb15  1  0.611  0.611  0.250  1.0
  Pb  Pb16  1  0.389  0.000  0.250  1.0
  Pb  Pb17  1  0.000  0.389  0.250  1.0
[/CIF]
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