The material described by Zr3Te crystallizes in the trigonal R-3m space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 9-coordinate geometry to one Zr(3), two equivalent Zr(2), four equivalent Zr(1), and two equivalent Te(1) atoms. In the second Zr site, Zr(2) is bonded in a distorted trigonal planar geometry to six equivalent Zr(1) and three equivalent Te(2) atoms. In the third Zr site, Zr(3) is bonded to six equivalent Zr(1) and six equivalent Te(1) atoms to form edge-sharing ZrZr6Te6 cuboctahedra. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 9-coordinate geometry to three equivalent Zr(3) and six equivalent Zr(1) atoms. In the second Te site, Te(2) is bonded in a hexagonal planar geometry to six equivalent Zr(2) atoms. is represented by the CIF file [CIF]
data_Zr3Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.295
_cell_length_b   11.295
_cell_length_c   11.295
_cell_angle_alpha   29.189
_cell_angle_beta   29.189
_cell_angle_gamma   29.189
_symmetry_Int_Tables_number   1
_cell_volume   303.239
_cell_formula_units_Z   3
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  0.415  0.912  0.415  1.0
  Zr  Zr1  1  0.415  0.415  0.912  1.0
  Zr  Zr2  1  0.912  0.415  0.415  1.0
  Zr  Zr3  1  0.585  0.088  0.585  1.0
  Zr  Zr4  1  0.585  0.585  0.088  1.0
  Zr  Zr5  1  0.088  0.585  0.585  1.0
  Zr  Zr6  1  0.667  0.667  0.667  1.0
  Zr  Zr7  1  0.333  0.333  0.333  1.0
  Zr  Zr8  1  0.500  0.500  0.500  1.0
  Te  Te9  1  0.873  0.873  0.873  1.0
  Te  Te10  1  0.127  0.127  0.127  1.0
  Te  Te11  1  0.000  0.000  0.000  1.0
[/CIF]
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The material described by Zr3Te crystallizes in the trigonal R-3m space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 9-coordinate geometry to one Zr(3), two equivalent Zr(2), four equivalent Zr(1), and two equivalent Te(1) atoms. In the second Zr site, Zr(2) is bonded in a distorted trigonal planar geometry to six equivalent Zr(1) and three equivalent Te(2) atoms. In the third Zr site, Zr(3) is bonded to six equivalent Zr(1) and six equivalent Te(1) atoms to form edge-sharing ZrZr6Te6 cuboctahedra. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 9-coordinate geometry to three equivalent Zr(3) and six equivalent Zr(1) atoms. In the second Te site, Te(2) is bonded in a hexagonal planar geometry to six equivalent Zr(2) atoms. is represented by the CIF file [CIF]
data_Zr3Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.295
_cell_length_b   11.295
_cell_length_c   11.295
_cell_angle_alpha   29.189
_cell_angle_beta   29.189
_cell_angle_gamma   29.189
_symmetry_Int_Tables_number   1
_cell_volume   303.239
_cell_formula_units_Z   3
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  0.415  0.912  0.415  1.0
  Zr  Zr1  1  0.415  0.415  0.912  1.0
  Zr  Zr2  1  0.912  0.415  0.415  1.0
  Zr  Zr3  1  0.585  0.088  0.585  1.0
  Zr  Zr4  1  0.585  0.585  0.088  1.0
  Zr  Zr5  1  0.088  0.585  0.585  1.0
  Zr  Zr6  1  0.667  0.667  0.667  1.0
  Zr  Zr7  1  0.333  0.333  0.333  1.0
  Zr  Zr8  1  0.500  0.500  0.500  1.0
  Te  Te9  1  0.873  0.873  0.873  1.0
  Te  Te10  1  0.127  0.127  0.127  1.0
  Te  Te11  1  0.000  0.000  0.000  1.0
[/CIF]
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