The compound described by HgIn2Te4 crystallizes in the tetragonal I-4m2 space group. Hg(1) is bonded to two equivalent Te(1) and four equivalent Te(2) atoms to form HgTe6 octahedra that share corners with two equivalent In(1)Te6 octahedra, corners with four equivalent Hg(1)Te6 octahedra, edges with four equivalent In(1)Te6 octahedra, and edges with four equivalent In(2)Te6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. There are two inequivalent In sites. In the first In site, In(1) is bonded to two equivalent Te(1) and four equivalent Te(2) atoms to form InTe6 octahedra that share corners with two equivalent Hg(1)Te6 octahedra, corners with four equivalent In(1)Te6 octahedra, edges with four equivalent Hg(1)Te6 octahedra, and edges with four equivalent In(2)Te6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second In site, In(2) is bonded to two equivalent Te(2) and four equivalent Te(1) atoms to form InTe6 octahedra that share corners with four equivalent In(2)Te6 octahedra, edges with four equivalent Hg(1)Te6 octahedra, and edges with four equivalent In(1)Te6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a square co-planar geometry to one Hg(1), one In(1), and two equivalent In(2) atoms. In the second Te site, Te(2) is bonded to two equivalent Hg(1), one In(2), and two equivalent In(1) atoms to form a mixture of edge and corner-sharing TeIn3Hg2 square pyramids. is represented by the CIF file [CIF]
data_In2HgTe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.403
_cell_length_b   7.403
_cell_length_c   7.403
_cell_angle_alpha   130.769
_cell_angle_beta   130.769
_cell_angle_gamma   72.180
_symmetry_Int_Tables_number   1
_cell_volume   227.541
_cell_formula_units_Z   1
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
  In  In0  1  0.250  0.750  0.500  1.0
  In  In1  1  0.500  0.500  0.000  1.0
  Hg  Hg2  1  0.750  0.250  0.500  1.0
  Te  Te3  1  0.492  0.992  0.500  1.0
  Te  Te4  1  0.744  0.744  0.000  1.0
  Te  Te5  1  0.008  0.508  0.500  1.0
  Te  Te6  1  0.256  0.256  0.000  1.0
[/CIF]
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The compound described by HgIn2Te4 crystallizes in the tetragonal I-4m2 space group. Hg(1) is bonded to two equivalent Te(1) and four equivalent Te(2) atoms to form HgTe6 octahedra that share corners with two equivalent In(1)Te6 octahedra, corners with four equivalent Hg(1)Te6 octahedra, edges with four equivalent In(1)Te6 octahedra, and edges with four equivalent In(2)Te6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. There are two inequivalent In sites. In the first In site, In(1) is bonded to two equivalent Te(1) and four equivalent Te(2) atoms to form InTe6 octahedra that share corners with two equivalent Hg(1)Te6 octahedra, corners with four equivalent In(1)Te6 octahedra, edges with four equivalent Hg(1)Te6 octahedra, and edges with four equivalent In(2)Te6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second In site, In(2) is bonded to two equivalent Te(2) and four equivalent Te(1) atoms to form InTe6 octahedra that share corners with four equivalent In(2)Te6 octahedra, edges with four equivalent Hg(1)Te6 octahedra, and edges with four equivalent In(1)Te6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a square co-planar geometry to one Hg(1), one In(1), and two equivalent In(2) atoms. In the second Te site, Te(2) is bonded to two equivalent Hg(1), one In(2), and two equivalent In(1) atoms to form a mixture of edge and corner-sharing TeIn3Hg2 square pyramids. is represented by the CIF file [CIF]
data_In2HgTe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.403
_cell_length_b   7.403
_cell_length_c   7.403
_cell_angle_alpha   130.769
_cell_angle_beta   130.769
_cell_angle_gamma   72.180
_symmetry_Int_Tables_number   1
_cell_volume   227.541
_cell_formula_units_Z   1
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
  In  In0  1  0.250  0.750  0.500  1.0
  In  In1  1  0.500  0.500  0.000  1.0
  Hg  Hg2  1  0.750  0.250  0.500  1.0
  Te  Te3  1  0.492  0.992  0.500  1.0
  Te  Te4  1  0.744  0.744  0.000  1.0
  Te  Te5  1  0.008  0.508  0.500  1.0
  Te  Te6  1  0.256  0.256  0.000  1.0
[/CIF]
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