The material structure described by Hg4CdTe5 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded to two equivalent Te(1), two equivalent Te(2), and two equivalent Te(3) atoms to form HgTe6 octahedra that share corners with two equivalent Hg(2)Te6 octahedra, corners with four equivalent Hg(1)Te6 octahedra, edges with three equivalent Hg(1)Te6 octahedra, edges with four equivalent Cd(1)Te6 octahedra, and edges with five equivalent Hg(2)Te6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Hg site, Hg(2) is bonded to two equivalent Te(2) and four equivalent Te(1) atoms to form HgTe6 octahedra that share corners with two equivalent Hg(1)Te6 octahedra, corners with two equivalent Hg(2)Te6 octahedra, corners with two equivalent Cd(1)Te6 octahedra,  an edgeedge with one Cd(1)Te6 octahedra, edges with five equivalent Hg(1)Te6 octahedra, and edges with six equivalent Hg(2)Te6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. Cd(1) is bonded to two equivalent Te(3) and four equivalent Te(2) atoms to form CdTe6 octahedra that share corners with two equivalent Cd(1)Te6 octahedra, corners with four equivalent Hg(2)Te6 octahedra, edges with two equivalent Hg(2)Te6 octahedra, edges with two equivalent Cd(1)Te6 octahedra, and edges with eight equivalent Hg(1)Te6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded to two equivalent Hg(1) and four equivalent Hg(2) atoms to form TeHg6 octahedra that share corners with two equivalent Te(2)Cd2Hg4 octahedra, corners with two equivalent Te(3)Cd2Hg4 octahedra, corners with two equivalent Te(1)Hg6 octahedra,  an edgeedge with one Te(3)Cd2Hg4 octahedra, edges with five equivalent Te(2)Cd2Hg4 octahedra, and edges with six equivalent Te(1)Hg6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Te site, Te(2) is bonded to two equivalent Hg(1), two equivalent Hg(2), and two equivalent Cd(1) atoms to form TeCd2Hg4 octahedra that share corners with two equivalent Te(1)Hg6 octahedra, corners with four equivalent Te(2)Cd2Hg4 octahedra, edges with three equivalent Te(2)Cd2Hg4 octahedra, edges with four equivalent Te(3)Cd2Hg4 octahedra, and edges with five equivalent Te(1)Hg6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third Te site, Te(3) is bonded to four equivalent Hg(1) and two equivalent Cd(1) atoms to form TeCd2Hg4 octahedra that share corners with two equivalent Te(3)Cd2Hg4 octahedra, corners with four equivalent Te(1)Hg6 octahedra, edges with two equivalent Te(3)Cd2Hg4 octahedra, edges with two equivalent Te(1)Hg6 octahedra, and edges with eight equivalent Te(2)Cd2Hg4 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_CdHg4Te5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.611
_cell_length_b   11.611
_cell_length_c   11.611
_cell_angle_alpha   158.442
_cell_angle_beta   149.586
_cell_angle_gamma   37.586
_symmetry_Int_Tables_number   1
_cell_volume   290.768
_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
  Cd  Cd0  1  0.000  0.000  0.000  1.0
  Hg  Hg1  1  0.600  0.600  0.000  1.0
  Hg  Hg2  1  0.201  0.201  0.000  1.0
  Hg  Hg3  1  0.799  0.799  0.000  1.0
  Hg  Hg4  1  0.400  0.400  0.000  1.0
  Te  Te5  1  0.301  0.801  0.500  1.0
  Te  Te6  1  0.902  0.402  0.500  1.0
  Te  Te7  1  0.500  0.000  0.500  1.0
  Te  Te8  1  0.098  0.598  0.500  1.0
  Te  Te9  1  0.699  0.199  0.500  1.0
[/CIF]
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The material structure described by Hg4CdTe5 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded to two equivalent Te(1), two equivalent Te(2), and two equivalent Te(3) atoms to form HgTe6 octahedra that share corners with two equivalent Hg(2)Te6 octahedra, corners with four equivalent Hg(1)Te6 octahedra, edges with three equivalent Hg(1)Te6 octahedra, edges with four equivalent Cd(1)Te6 octahedra, and edges with five equivalent Hg(2)Te6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Hg site, Hg(2) is bonded to two equivalent Te(2) and four equivalent Te(1) atoms to form HgTe6 octahedra that share corners with two equivalent Hg(1)Te6 octahedra, corners with two equivalent Hg(2)Te6 octahedra, corners with two equivalent Cd(1)Te6 octahedra,  an edgeedge with one Cd(1)Te6 octahedra, edges with five equivalent Hg(1)Te6 octahedra, and edges with six equivalent Hg(2)Te6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. Cd(1) is bonded to two equivalent Te(3) and four equivalent Te(2) atoms to form CdTe6 octahedra that share corners with two equivalent Cd(1)Te6 octahedra, corners with four equivalent Hg(2)Te6 octahedra, edges with two equivalent Hg(2)Te6 octahedra, edges with two equivalent Cd(1)Te6 octahedra, and edges with eight equivalent Hg(1)Te6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded to two equivalent Hg(1) and four equivalent Hg(2) atoms to form TeHg6 octahedra that share corners with two equivalent Te(2)Cd2Hg4 octahedra, corners with two equivalent Te(3)Cd2Hg4 octahedra, corners with two equivalent Te(1)Hg6 octahedra,  an edgeedge with one Te(3)Cd2Hg4 octahedra, edges with five equivalent Te(2)Cd2Hg4 octahedra, and edges with six equivalent Te(1)Hg6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Te site, Te(2) is bonded to two equivalent Hg(1), two equivalent Hg(2), and two equivalent Cd(1) atoms to form TeCd2Hg4 octahedra that share corners with two equivalent Te(1)Hg6 octahedra, corners with four equivalent Te(2)Cd2Hg4 octahedra, edges with three equivalent Te(2)Cd2Hg4 octahedra, edges with four equivalent Te(3)Cd2Hg4 octahedra, and edges with five equivalent Te(1)Hg6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third Te site, Te(3) is bonded to four equivalent Hg(1) and two equivalent Cd(1) atoms to form TeCd2Hg4 octahedra that share corners with two equivalent Te(3)Cd2Hg4 octahedra, corners with four equivalent Te(1)Hg6 octahedra, edges with two equivalent Te(3)Cd2Hg4 octahedra, edges with two equivalent Te(1)Hg6 octahedra, and edges with eight equivalent Te(2)Cd2Hg4 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_CdHg4Te5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.611
_cell_length_b   11.611
_cell_length_c   11.611
_cell_angle_alpha   158.442
_cell_angle_beta   149.586
_cell_angle_gamma   37.586
_symmetry_Int_Tables_number   1
_cell_volume   290.768
_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
  Cd  Cd0  1  0.000  0.000  0.000  1.0
  Hg  Hg1  1  0.600  0.600  0.000  1.0
  Hg  Hg2  1  0.201  0.201  0.000  1.0
  Hg  Hg3  1  0.799  0.799  0.000  1.0
  Hg  Hg4  1  0.400  0.400  0.000  1.0
  Te  Te5  1  0.301  0.801  0.500  1.0
  Te  Te6  1  0.902  0.402  0.500  1.0
  Te  Te7  1  0.500  0.000  0.500  1.0
  Te  Te8  1  0.098  0.598  0.500  1.0
  Te  Te9  1  0.699  0.199  0.500  1.0
[/CIF]
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