The material described by Cd4InAsTe4 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to one As(1), one Te(1), and four equivalent Te(2) atoms to form CdTe5As octahedra that share  a cornercorner with one Cd(2)Te6 octahedra, corners with five equivalent Cd(1)Te5As octahedra, edges with four equivalent Cd(1)Te5As octahedra, edges with four equivalent Cd(2)Te6 octahedra, and edges with four equivalent In(1)Te2As4 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second Cd site, Cd(2) is bonded to one Te(2) and five equivalent Te(1) atoms to form CdTe6 octahedra that share  a cornercorner with one Cd(1)Te5As octahedra,  a cornercorner with one In(1)Te2As4 octahedra, corners with four equivalent Cd(2)Te6 octahedra, edges with four equivalent Cd(1)Te5As octahedra, and edges with eight equivalent Cd(2)Te6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In(1) is bonded to four equivalent As(1) and two equivalent Te(2) atoms to form InTe2As4 octahedra that share corners with two equivalent Cd(2)Te6 octahedra, corners with four equivalent In(1)Te2As4 octahedra, edges with four equivalent In(1)Te2As4 octahedra, and edges with eight equivalent Cd(1)Te5As octahedra. The corner-sharing octahedra are not tilted. As(1) is bonded to two equivalent Cd(1) and four equivalent In(1) atoms to form AsCd2In4 octahedra that share corners with two equivalent Te(1)Cd6 octahedra, corners with four equivalent As(1)Cd2In4 octahedra, edges with four equivalent As(1)Cd2In4 octahedra, and edges with eight equivalent Te(2)Cd5In octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded to one Cd(1) and five equivalent Cd(2) atoms to form TeCd6 octahedra that share  a cornercorner with one As(1)Cd2In4 octahedra,  a cornercorner with one Te(2)Cd5In octahedra, corners with four equivalent Te(1)Cd6 octahedra, edges with four equivalent Te(2)Cd5In octahedra, and edges with eight equivalent Te(1)Cd6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Te site, Te(2) is bonded to one Cd(2), four equivalent Cd(1), and one In(1) atom to form TeCd5In octahedra that share  a cornercorner with one Te(1)Cd6 octahedra, corners with five equivalent Te(2)Cd5In octahedra, edges with four equivalent As(1)Cd2In4 octahedra, edges with four equivalent Te(2)Cd5In octahedra, and edges with four equivalent Te(1)Cd6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the third Te site, Te(2) is bonded to one Cd(2), four equivalent Cd(1), and one In(1) atom to form TeCd5In octahedra that share  a cornercorner with one Te(1)Cd6 octahedra, corners with five equivalent Te(2)Cd5In octahedra, edges with four equivalent As(1)Cd2In4 octahedra, edges with four equivalent Te(2)Cd5In octahedra, and edges with four equivalent Te(1)Cd6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cd4InTe4As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.476
_cell_length_b   15.476
_cell_length_c   15.476
_cell_angle_alpha   164.095
_cell_angle_beta   164.095
_cell_angle_gamma   22.566
_symmetry_Int_Tables_number   1
_cell_volume   278.278
_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  0.907  0.907  0.000  1.0
  Cd  Cd1  1  0.299  0.299  0.000  1.0
  Cd  Cd2  1  0.701  0.701  0.000  1.0
  Cd  Cd3  1  0.093  0.093  0.000  1.0
  In  In4  1  0.500  0.500  0.000  1.0
  Te  Te5  1  0.801  0.801  0.000  1.0
  Te  Te6  1  0.199  0.199  0.000  1.0
  Te  Te7  1  0.601  0.601  0.000  1.0
  Te  Te8  1  0.399  0.399  0.000  1.0
  As  As9  1  0.000  0.000  0.000  1.0
[/CIF]
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The material described by Cd4InAsTe4 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to one As(1), one Te(1), and four equivalent Te(2) atoms to form CdTe5As octahedra that share  a cornercorner with one Cd(2)Te6 octahedra, corners with five equivalent Cd(1)Te5As octahedra, edges with four equivalent Cd(1)Te5As octahedra, edges with four equivalent Cd(2)Te6 octahedra, and edges with four equivalent In(1)Te2As4 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second Cd site, Cd(2) is bonded to one Te(2) and five equivalent Te(1) atoms to form CdTe6 octahedra that share  a cornercorner with one Cd(1)Te5As octahedra,  a cornercorner with one In(1)Te2As4 octahedra, corners with four equivalent Cd(2)Te6 octahedra, edges with four equivalent Cd(1)Te5As octahedra, and edges with eight equivalent Cd(2)Te6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In(1) is bonded to four equivalent As(1) and two equivalent Te(2) atoms to form InTe2As4 octahedra that share corners with two equivalent Cd(2)Te6 octahedra, corners with four equivalent In(1)Te2As4 octahedra, edges with four equivalent In(1)Te2As4 octahedra, and edges with eight equivalent Cd(1)Te5As octahedra. The corner-sharing octahedra are not tilted. As(1) is bonded to two equivalent Cd(1) and four equivalent In(1) atoms to form AsCd2In4 octahedra that share corners with two equivalent Te(1)Cd6 octahedra, corners with four equivalent As(1)Cd2In4 octahedra, edges with four equivalent As(1)Cd2In4 octahedra, and edges with eight equivalent Te(2)Cd5In octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded to one Cd(1) and five equivalent Cd(2) atoms to form TeCd6 octahedra that share  a cornercorner with one As(1)Cd2In4 octahedra,  a cornercorner with one Te(2)Cd5In octahedra, corners with four equivalent Te(1)Cd6 octahedra, edges with four equivalent Te(2)Cd5In octahedra, and edges with eight equivalent Te(1)Cd6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Te site, Te(2) is bonded to one Cd(2), four equivalent Cd(1), and one In(1) atom to form TeCd5In octahedra that share  a cornercorner with one Te(1)Cd6 octahedra, corners with five equivalent Te(2)Cd5In octahedra, edges with four equivalent As(1)Cd2In4 octahedra, edges with four equivalent Te(2)Cd5In octahedra, and edges with four equivalent Te(1)Cd6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the third Te site, Te(2) is bonded to one Cd(2), four equivalent Cd(1), and one In(1) atom to form TeCd5In octahedra that share  a cornercorner with one Te(1)Cd6 octahedra, corners with five equivalent Te(2)Cd5In octahedra, edges with four equivalent As(1)Cd2In4 octahedra, edges with four equivalent Te(2)Cd5In octahedra, and edges with four equivalent Te(1)Cd6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cd4InTe4As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.476
_cell_length_b   15.476
_cell_length_c   15.476
_cell_angle_alpha   164.095
_cell_angle_beta   164.095
_cell_angle_gamma   22.566
_symmetry_Int_Tables_number   1
_cell_volume   278.278
_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  0.907  0.907  0.000  1.0
  Cd  Cd1  1  0.299  0.299  0.000  1.0
  Cd  Cd2  1  0.701  0.701  0.000  1.0
  Cd  Cd3  1  0.093  0.093  0.000  1.0
  In  In4  1  0.500  0.500  0.000  1.0
  Te  Te5  1  0.801  0.801  0.000  1.0
  Te  Te6  1  0.199  0.199  0.000  1.0
  Te  Te7  1  0.601  0.601  0.000  1.0
  Te  Te8  1  0.399  0.399  0.000  1.0
  As  As9  1  0.000  0.000  0.000  1.0
[/CIF]
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