The material structure described by Li2CdZnP2 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 10-coordinate geometry to three equivalent Cd(1), three equivalent Zn(1), one P(1), and three equivalent P(2) atoms. In the second Li site, Li(2) is bonded to three equivalent Cd(1), three equivalent Zn(1), one P(2), and three equivalent P(1) atoms to form distorted face-sharing LiZn3Cd3P4 tetrahedra. Cd(1) is bonded in a 10-coordinate geometry to three equivalent Li(1), three equivalent Li(2), one P(2), and three equivalent P(1) atoms. Zn(1) is bonded in a 10-coordinate geometry to three equivalent Li(1), three equivalent Li(2), one P(1), and three equivalent P(2) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded in a body-centered cubic geometry to one Li(1), three equivalent Li(2), three equivalent Cd(1), and one Zn(1) atom. In the second P site, P(2) is bonded in a body-centered cubic geometry to one Li(2), three equivalent Li(1), one Cd(1), and three equivalent Zn(1) atoms. is represented by the CIF card [CIF]
data_Li2ZnCdP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.244
_cell_length_b   7.244
_cell_length_c   7.244
_cell_angle_alpha   33.456
_cell_angle_beta   33.456
_cell_angle_gamma   33.456
_symmetry_Int_Tables_number   1
_cell_volume   102.903
_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
  Li  Li0  1  0.127  0.127  0.127  1.0
  Li  Li1  1  0.624  0.624  0.624  1.0
  Zn  Zn2  1  0.875  0.875  0.875  1.0
  Cd  Cd3  1  0.375  0.375  0.375  1.0
  P  P4  1  0.995  0.995  0.995  1.0
  P  P5  1  0.504  0.504  0.504  1.0
[/CIF]
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The material structure described by Li2CdZnP2 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 10-coordinate geometry to three equivalent Cd(1), three equivalent Zn(1), one P(1), and three equivalent P(2) atoms. In the second Li site, Li(2) is bonded to three equivalent Cd(1), three equivalent Zn(1), one P(2), and three equivalent P(1) atoms to form distorted face-sharing LiZn3Cd3P4 tetrahedra. Cd(1) is bonded in a 10-coordinate geometry to three equivalent Li(1), three equivalent Li(2), one P(2), and three equivalent P(1) atoms. Zn(1) is bonded in a 10-coordinate geometry to three equivalent Li(1), three equivalent Li(2), one P(1), and three equivalent P(2) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded in a body-centered cubic geometry to one Li(1), three equivalent Li(2), three equivalent Cd(1), and one Zn(1) atom. In the second P site, P(2) is bonded in a body-centered cubic geometry to one Li(2), three equivalent Li(1), one Cd(1), and three equivalent Zn(1) atoms. is represented by the CIF card [CIF]
data_Li2ZnCdP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.244
_cell_length_b   7.244
_cell_length_c   7.244
_cell_angle_alpha   33.456
_cell_angle_beta   33.456
_cell_angle_gamma   33.456
_symmetry_Int_Tables_number   1
_cell_volume   102.903
_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
  Li  Li0  1  0.127  0.127  0.127  1.0
  Li  Li1  1  0.624  0.624  0.624  1.0
  Zn  Zn2  1  0.875  0.875  0.875  1.0
  Cd  Cd3  1  0.375  0.375  0.375  1.0
  P  P4  1  0.995  0.995  0.995  1.0
  P  P5  1  0.504  0.504  0.504  1.0
[/CIF]
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