The structure described by KCd4As3 crystallizes in the trigonal R-3m space group. K(1) is bonded to six equivalent As(1) atoms to form distorted KAs6 octahedra that share corners with six equivalent Cd(2)As4 tetrahedra and edges with six equivalent K(1)As6 octahedra. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 3-coordinate geometry to one As(2) and three equivalent As(1) atoms. In the second Cd site, Cd(2) is bonded to one As(1) and three equivalent As(2) atoms to form CdAs4 tetrahedra that share corners with three equivalent K(1)As6 octahedra, corners with nine equivalent Cd(2)As4 tetrahedra, and edges with three equivalent Cd(2)As4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 7-coordinate geometry to three equivalent K(1), one Cd(2), and three equivalent Cd(1) atoms. In the second As site, As(2) is bonded in a distorted body-centered cubic geometry to two equivalent Cd(1) and six equivalent Cd(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_KCd4As3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.367
_cell_length_b   12.367
_cell_length_c   12.367
_cell_angle_alpha   20.963
_cell_angle_beta   20.963
_cell_angle_gamma   20.963
_symmetry_Int_Tables_number   1
_cell_volume   211.970
_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
  K  K0  1  0.500  0.500  0.500  1.0
  Cd  Cd1  1  0.911  0.911  0.911  1.0
  Cd  Cd2  1  0.089  0.089  0.089  1.0
  Cd  Cd3  1  0.699  0.699  0.699  1.0
  Cd  Cd4  1  0.301  0.301  0.301  1.0
  As  As5  1  0.772  0.772  0.772  1.0
  As  As6  1  0.228  0.228  0.228  1.0
  As  As7  1  0.000  0.000  0.000  1.0
[/CIF]
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The structure described by KCd4As3 crystallizes in the trigonal R-3m space group. K(1) is bonded to six equivalent As(1) atoms to form distorted KAs6 octahedra that share corners with six equivalent Cd(2)As4 tetrahedra and edges with six equivalent K(1)As6 octahedra. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 3-coordinate geometry to one As(2) and three equivalent As(1) atoms. In the second Cd site, Cd(2) is bonded to one As(1) and three equivalent As(2) atoms to form CdAs4 tetrahedra that share corners with three equivalent K(1)As6 octahedra, corners with nine equivalent Cd(2)As4 tetrahedra, and edges with three equivalent Cd(2)As4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 7-coordinate geometry to three equivalent K(1), one Cd(2), and three equivalent Cd(1) atoms. In the second As site, As(2) is bonded in a distorted body-centered cubic geometry to two equivalent Cd(1) and six equivalent Cd(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_KCd4As3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.367
_cell_length_b   12.367
_cell_length_c   12.367
_cell_angle_alpha   20.963
_cell_angle_beta   20.963
_cell_angle_gamma   20.963
_symmetry_Int_Tables_number   1
_cell_volume   211.970
_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
  K  K0  1  0.500  0.500  0.500  1.0
  Cd  Cd1  1  0.911  0.911  0.911  1.0
  Cd  Cd2  1  0.089  0.089  0.089  1.0
  Cd  Cd3  1  0.699  0.699  0.699  1.0
  Cd  Cd4  1  0.301  0.301  0.301  1.0
  As  As5  1  0.772  0.772  0.772  1.0
  As  As6  1  0.228  0.228  0.228  1.0
  As  As7  1  0.000  0.000  0.000  1.0
[/CIF]
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