The material described by IrTe2 is Marcasite-like structured and crystallizes in the orthorhombic Pnma space group. Ir(1) is bonded to three equivalent Te(1) and three equivalent Te(2) atoms to form a mixture of corner and edge-sharing IrTe6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 4-coordinate geometry to three equivalent Ir(1) and one Te(2) atom. In the second Te site, Te(2) is bonded in a 3-coordinate geometry to three equivalent Ir(1) and one Te(1) atom. is represented by the CIF card [CIF]
data_Te2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.020
_cell_length_b   5.418
_cell_length_c   13.497
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   293.967
_cell_formula_units_Z   4
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
  Te  Te0  1  0.250  0.764  0.950  1.0
  Te  Te1  1  0.250  0.736  0.450  1.0
  Te  Te2  1  0.250  0.295  0.807  1.0
  Te  Te3  1  0.750  0.264  0.550  1.0
  Te  Te4  1  0.750  0.236  0.050  1.0
  Te  Te5  1  0.750  0.705  0.193  1.0
  Te  Te6  1  0.250  0.205  0.307  1.0
  Te  Te7  1  0.750  0.795  0.693  1.0
  Ir  Ir8  1  0.750  0.484  0.366  1.0
  Ir  Ir9  1  0.750  0.016  0.866  1.0
  Ir  Ir10  1  0.250  0.984  0.134  1.0
  Ir  Ir11  1  0.250  0.516  0.634  1.0
[/CIF]
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The material described by IrTe2 is Marcasite-like structured and crystallizes in the orthorhombic Pnma space group. Ir(1) is bonded to three equivalent Te(1) and three equivalent Te(2) atoms to form a mixture of corner and edge-sharing IrTe6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 4-coordinate geometry to three equivalent Ir(1) and one Te(2) atom. In the second Te site, Te(2) is bonded in a 3-coordinate geometry to three equivalent Ir(1) and one Te(1) atom. is represented by the CIF card [CIF]
data_Te2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.020
_cell_length_b   5.418
_cell_length_c   13.497
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   293.967
_cell_formula_units_Z   4
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
  Te  Te0  1  0.250  0.764  0.950  1.0
  Te  Te1  1  0.250  0.736  0.450  1.0
  Te  Te2  1  0.250  0.295  0.807  1.0
  Te  Te3  1  0.750  0.264  0.550  1.0
  Te  Te4  1  0.750  0.236  0.050  1.0
  Te  Te5  1  0.750  0.705  0.193  1.0
  Te  Te6  1  0.250  0.205  0.307  1.0
  Te  Te7  1  0.750  0.795  0.693  1.0
  Ir  Ir8  1  0.750  0.484  0.366  1.0
  Ir  Ir9  1  0.750  0.016  0.866  1.0
  Ir  Ir10  1  0.250  0.984  0.134  1.0
  Ir  Ir11  1  0.250  0.516  0.634  1.0
[/CIF]
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