The compound described by Zr2Te3 crystallizes in the trigonal R-3 space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to six equivalent Te(1) atoms to form a mixture of corner and edge-sharing ZrTe6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the second Zr site, Zr(2) is bonded to six equivalent Te(1) atoms to form a mixture of corner, edge, and face-sharing ZrTe6 octahedra. The corner-sharing octahedral tilt angles are 49°. In the third Zr site, Zr(3) is bonded to six equivalent Te(1) atoms to form a mixture of corner and face-sharing ZrTe6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. Te(1) is bonded in a rectangular see-saw-like geometry to one Zr(1), one Zr(3), and two equivalent Zr(2) atoms. is represented by the CIF card [CIF]
data_Zr2Te3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.030
_cell_length_b   7.880
_cell_length_c   7.031
_cell_angle_alpha   63.517
_cell_angle_beta   60.030
_cell_angle_gamma   90.010
_symmetry_Int_Tables_number   1
_cell_volume   289.231
_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  0.000  0.667  1.0
  Zr  Zr1  1  0.327  0.982  0.345  1.0
  Zr  Zr2  1  0.006  0.018  0.988  1.0
  Zr  Zr3  1  0.167  0.500  0.667  1.0
  Te  Te4  1  0.741  0.262  0.170  1.0
  Te  Te5  1  0.089  0.262  0.479  1.0
  Te  Te6  1  0.432  0.262  0.827  1.0
  Te  Te7  1  0.901  0.738  0.506  1.0
  Te  Te8  1  0.244  0.738  0.854  1.0
  Te  Te9  1  0.593  0.738  0.163  1.0
[/CIF]
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The compound described by Zr2Te3 crystallizes in the trigonal R-3 space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to six equivalent Te(1) atoms to form a mixture of corner and edge-sharing ZrTe6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the second Zr site, Zr(2) is bonded to six equivalent Te(1) atoms to form a mixture of corner, edge, and face-sharing ZrTe6 octahedra. The corner-sharing octahedral tilt angles are 49°. In the third Zr site, Zr(3) is bonded to six equivalent Te(1) atoms to form a mixture of corner and face-sharing ZrTe6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. Te(1) is bonded in a rectangular see-saw-like geometry to one Zr(1), one Zr(3), and two equivalent Zr(2) atoms. is represented by the CIF card [CIF]
data_Zr2Te3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.030
_cell_length_b   7.880
_cell_length_c   7.031
_cell_angle_alpha   63.517
_cell_angle_beta   60.030
_cell_angle_gamma   90.010
_symmetry_Int_Tables_number   1
_cell_volume   289.231
_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  0.000  0.667  1.0
  Zr  Zr1  1  0.327  0.982  0.345  1.0
  Zr  Zr2  1  0.006  0.018  0.988  1.0
  Zr  Zr3  1  0.167  0.500  0.667  1.0
  Te  Te4  1  0.741  0.262  0.170  1.0
  Te  Te5  1  0.089  0.262  0.479  1.0
  Te  Te6  1  0.432  0.262  0.827  1.0
  Te  Te7  1  0.901  0.738  0.506  1.0
  Te  Te8  1  0.244  0.738  0.854  1.0
  Te  Te9  1  0.593  0.738  0.163  1.0
[/CIF]
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