The material described by K2Cd3Te4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to one Te(1), one Te(2), and four equivalent Te(3) atoms to form distorted KTe6 octahedra that share corners with four equivalent Cd(2)Te4 tetrahedra, corners with eight equivalent Cd(1)Te4 tetrahedra, edges with two equivalent K(1)Te6 octahedra, edges with four equivalent K(2)Te6 octahedra,  an edgeedge with one Cd(2)Te4 tetrahedra, and edges with two equivalent Cd(1)Te4 tetrahedra. In the second K site, K(2) is bonded to two equivalent Te(1), two equivalent Te(2), and two equivalent Te(3) atoms to form distorted KTe6 octahedra that share corners with two equivalent Cd(2)Te4 tetrahedra, corners with eight equivalent Cd(1)Te4 tetrahedra, edges with two equivalent K(2)Te6 octahedra, edges with four equivalent K(1)Te6 octahedra, edges with two equivalent Cd(1)Te4 tetrahedra, and edges with two equivalent Cd(2)Te4 tetrahedra. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to one Te(1), one Te(2), and two equivalent Te(3) atoms to form distorted CdTe4 tetrahedra that share corners with four equivalent K(1)Te6 octahedra, corners with four equivalent K(2)Te6 octahedra, corners with two equivalent Cd(1)Te4 tetrahedra, corners with two equivalent Cd(2)Te4 tetrahedra,  an edgeedge with one K(1)Te6 octahedra,  an edgeedge with one K(2)Te6 octahedra,  an edgeedge with one Cd(1)Te4 tetrahedra, and  an edgeedge with one Cd(2)Te4 tetrahedra. The corner-sharing octahedral tilt angles range from 11-97°. In the second Cd site, Cd(2) is bonded to one Te(1), one Te(2), and two equivalent Te(3) atoms to form distorted CdTe4 tetrahedra that share corners with two equivalent K(2)Te6 octahedra, corners with four equivalent K(1)Te6 octahedra, corners with four equivalent Cd(1)Te4 tetrahedra,  an edgeedge with one K(1)Te6 octahedra, edges with two equivalent K(2)Te6 octahedra, and edges with two equivalent Cd(1)Te4 tetrahedra. The corner-sharing octahedral tilt angles range from 12-95°. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded to one K(1), two equivalent K(2), one Cd(2), and two equivalent Cd(1) atoms to form a mixture of distorted edge and corner-sharing TeK3Cd3 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 22-90°. In the second Te site, Te(2) is bonded to one K(1), two equivalent K(2), one Cd(2), and two equivalent Cd(1) atoms to form a mixture of distorted edge and corner-sharing TeK3Cd3 octahedra. The corner-sharing octahedral tilt angles range from 0-69°. In the third Te site, Te(3) is bonded to one K(2), two equivalent K(1), one Cd(2), and two equivalent Cd(1) atoms to form a mixture of distorted edge and corner-sharing TeK3Cd3 octahedra. The corner-sharing octahedral tilt angles range from 0-69°. is represented by the Crystallographic Information File (CIF) [CIF]
data_K2Cd3Te4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.450
_cell_length_b   11.610
_cell_length_c   15.428
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1334.460
_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
  K  K0  1  0.979  0.250  0.534  1.0
  K  K1  1  0.479  0.750  0.966  1.0
  K  K2  1  0.521  0.250  0.034  1.0
  K  K3  1  0.021  0.750  0.466  1.0
  K  K4  1  0.000  0.000  0.000  1.0
  K  K5  1  0.500  0.000  0.500  1.0
  K  K6  1  0.000  0.500  0.000  1.0
  K  K7  1  0.500  0.500  0.500  1.0
  Cd  Cd8  1  0.340  0.598  0.256  1.0
  Cd  Cd9  1  0.730  0.750  0.702  1.0
  Cd  Cd10  1  0.160  0.902  0.756  1.0
  Cd  Cd11  1  0.660  0.098  0.744  1.0
  Cd  Cd12  1  0.340  0.902  0.256  1.0
  Cd  Cd13  1  0.840  0.098  0.244  1.0
  Cd  Cd14  1  0.660  0.402  0.744  1.0
  Cd  Cd15  1  0.160  0.598  0.756  1.0
  Cd  Cd16  1  0.770  0.750  0.202  1.0
  Cd  Cd17  1  0.270  0.250  0.298  1.0
  Cd  Cd18  1  0.230  0.250  0.798  1.0
  Cd  Cd19  1  0.840  0.402  0.244  1.0
  Te  Te20  1  0.075  0.250  0.136  1.0
  Te  Te21  1  0.425  0.250  0.636  1.0
  Te  Te22  1  0.925  0.750  0.864  1.0
  Te  Te23  1  0.575  0.750  0.364  1.0
  Te  Te24  1  0.369  0.750  0.645  1.0
  Te  Te25  1  0.869  0.250  0.855  1.0
  Te  Te26  1  0.631  0.250  0.355  1.0
  Te  Te27  1  0.131  0.750  0.145  1.0
  Te  Te28  1  0.886  0.533  0.634  1.0
  Te  Te29  1  0.386  0.467  0.866  1.0
  Te  Te30  1  0.114  0.033  0.366  1.0
  Te  Te31  1  0.614  0.967  0.134  1.0
  Te  Te32  1  0.114  0.467  0.366  1.0
  Te  Te33  1  0.614  0.533  0.134  1.0
  Te  Te34  1  0.886  0.967  0.634  1.0
  Te  Te35  1  0.386  0.033  0.866  1.0
[/CIF]
.
The material described by K2Cd3Te4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to one Te(1), one Te(2), and four equivalent Te(3) atoms to form distorted KTe6 octahedra that share corners with four equivalent Cd(2)Te4 tetrahedra, corners with eight equivalent Cd(1)Te4 tetrahedra, edges with two equivalent K(1)Te6 octahedra, edges with four equivalent K(2)Te6 octahedra,  an edgeedge with one Cd(2)Te4 tetrahedra, and edges with two equivalent Cd(1)Te4 tetrahedra. In the second K site, K(2) is bonded to two equivalent Te(1), two equivalent Te(2), and two equivalent Te(3) atoms to form distorted KTe6 octahedra that share corners with two equivalent Cd(2)Te4 tetrahedra, corners with eight equivalent Cd(1)Te4 tetrahedra, edges with two equivalent K(2)Te6 octahedra, edges with four equivalent K(1)Te6 octahedra, edges with two equivalent Cd(1)Te4 tetrahedra, and edges with two equivalent Cd(2)Te4 tetrahedra. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to one Te(1), one Te(2), and two equivalent Te(3) atoms to form distorted CdTe4 tetrahedra that share corners with four equivalent K(1)Te6 octahedra, corners with four equivalent K(2)Te6 octahedra, corners with two equivalent Cd(1)Te4 tetrahedra, corners with two equivalent Cd(2)Te4 tetrahedra,  an edgeedge with one K(1)Te6 octahedra,  an edgeedge with one K(2)Te6 octahedra,  an edgeedge with one Cd(1)Te4 tetrahedra, and  an edgeedge with one Cd(2)Te4 tetrahedra. The corner-sharing octahedral tilt angles range from 11-97°. In the second Cd site, Cd(2) is bonded to one Te(1), one Te(2), and two equivalent Te(3) atoms to form distorted CdTe4 tetrahedra that share corners with two equivalent K(2)Te6 octahedra, corners with four equivalent K(1)Te6 octahedra, corners with four equivalent Cd(1)Te4 tetrahedra,  an edgeedge with one K(1)Te6 octahedra, edges with two equivalent K(2)Te6 octahedra, and edges with two equivalent Cd(1)Te4 tetrahedra. The corner-sharing octahedral tilt angles range from 12-95°. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded to one K(1), two equivalent K(2), one Cd(2), and two equivalent Cd(1) atoms to form a mixture of distorted edge and corner-sharing TeK3Cd3 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 22-90°. In the second Te site, Te(2) is bonded to one K(1), two equivalent K(2), one Cd(2), and two equivalent Cd(1) atoms to form a mixture of distorted edge and corner-sharing TeK3Cd3 octahedra. The corner-sharing octahedral tilt angles range from 0-69°. In the third Te site, Te(3) is bonded to one K(2), two equivalent K(1), one Cd(2), and two equivalent Cd(1) atoms to form a mixture of distorted edge and corner-sharing TeK3Cd3 octahedra. The corner-sharing octahedral tilt angles range from 0-69°. is represented by the Crystallographic Information File (CIF) [CIF]
data_K2Cd3Te4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.450
_cell_length_b   11.610
_cell_length_c   15.428
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1334.460
_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
  K  K0  1  0.979  0.250  0.534  1.0
  K  K1  1  0.479  0.750  0.966  1.0
  K  K2  1  0.521  0.250  0.034  1.0
  K  K3  1  0.021  0.750  0.466  1.0
  K  K4  1  0.000  0.000  0.000  1.0
  K  K5  1  0.500  0.000  0.500  1.0
  K  K6  1  0.000  0.500  0.000  1.0
  K  K7  1  0.500  0.500  0.500  1.0
  Cd  Cd8  1  0.340  0.598  0.256  1.0
  Cd  Cd9  1  0.730  0.750  0.702  1.0
  Cd  Cd10  1  0.160  0.902  0.756  1.0
  Cd  Cd11  1  0.660  0.098  0.744  1.0
  Cd  Cd12  1  0.340  0.902  0.256  1.0
  Cd  Cd13  1  0.840  0.098  0.244  1.0
  Cd  Cd14  1  0.660  0.402  0.744  1.0
  Cd  Cd15  1  0.160  0.598  0.756  1.0
  Cd  Cd16  1  0.770  0.750  0.202  1.0
  Cd  Cd17  1  0.270  0.250  0.298  1.0
  Cd  Cd18  1  0.230  0.250  0.798  1.0
  Cd  Cd19  1  0.840  0.402  0.244  1.0
  Te  Te20  1  0.075  0.250  0.136  1.0
  Te  Te21  1  0.425  0.250  0.636  1.0
  Te  Te22  1  0.925  0.750  0.864  1.0
  Te  Te23  1  0.575  0.750  0.364  1.0
  Te  Te24  1  0.369  0.750  0.645  1.0
  Te  Te25  1  0.869  0.250  0.855  1.0
  Te  Te26  1  0.631  0.250  0.355  1.0
  Te  Te27  1  0.131  0.750  0.145  1.0
  Te  Te28  1  0.886  0.533  0.634  1.0
  Te  Te29  1  0.386  0.467  0.866  1.0
  Te  Te30  1  0.114  0.033  0.366  1.0
  Te  Te31  1  0.614  0.967  0.134  1.0
  Te  Te32  1  0.114  0.467  0.366  1.0
  Te  Te33  1  0.614  0.533  0.134  1.0
  Te  Te34  1  0.886  0.967  0.634  1.0
  Te  Te35  1  0.386  0.033  0.866  1.0
[/CIF]
.