The material 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 body-centered cubic geometry to three equivalent Cd(1), one Zn(1), one P(1), and three equivalent P(2) atoms. In the second Li site, Li(2) is bonded in a body-centered cubic geometry to one Cd(1), three equivalent Zn(1), one P(2), and three equivalent P(1) atoms. Cd(1) is bonded to one Li(2), three equivalent Li(1), three equivalent P(1), and three equivalent P(2) atoms to form distorted CdLi4P6 tetrahedra that share corners with four equivalent P(2)Li4Zn3Cd3 tetrahedra, corners with six equivalent Zn(1)Li4P6 tetrahedra, edges with three equivalent P(1)Li4Zn3Cd3 tetrahedra, edges with three equivalent P(2)Li4Zn3Cd3 tetrahedra, faces with six equivalent Cd(1)Li4P6 tetrahedra, and faces with six equivalent Zn(1)Li4P6 tetrahedra. Zn(1) is bonded to one Li(1), three equivalent Li(2), three equivalent P(1), and three equivalent P(2) atoms to form distorted ZnLi4P6 tetrahedra that share corners with four equivalent P(1)Li4Zn3Cd3 tetrahedra, corners with six equivalent Cd(1)Li4P6 tetrahedra, edges with three equivalent P(1)Li4Zn3Cd3 tetrahedra, edges with three equivalent P(2)Li4Zn3Cd3 tetrahedra, faces with six equivalent Cd(1)Li4P6 tetrahedra, and faces with six equivalent Zn(1)Li4P6 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one Li(1), three equivalent Li(2), three equivalent Cd(1), and three equivalent Zn(1) atoms to form distorted PLi4Zn3Cd3 tetrahedra that share corners with four equivalent Zn(1)Li4P6 tetrahedra, corners with six equivalent P(2)Li4Zn3Cd3 tetrahedra, edges with three equivalent Cd(1)Li4P6 tetrahedra, edges with three equivalent Zn(1)Li4P6 tetrahedra, faces with six equivalent P(1)Li4Zn3Cd3 tetrahedra, and faces with six equivalent P(2)Li4Zn3Cd3 tetrahedra. In the second P site, P(2) is bonded to one Li(2), three equivalent Li(1), three equivalent Cd(1), and three equivalent Zn(1) atoms to form distorted PLi4Zn3Cd3 tetrahedra that share corners with four equivalent Cd(1)Li4P6 tetrahedra, corners with six equivalent P(1)Li4Zn3Cd3 tetrahedra, edges with three equivalent Cd(1)Li4P6 tetrahedra, edges with three equivalent Zn(1)Li4P6 tetrahedra, faces with six equivalent P(1)Li4Zn3Cd3 tetrahedra, and faces with six equivalent P(2)Li4Zn3Cd3 tetrahedra. is represented by the CIF card [CIF]
data_Li2ZnCdP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.102
_cell_length_b   4.102
_cell_length_c   7.125
_cell_angle_alpha   73.269
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   97.926
_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  0.872  0.744  0.384  1.0
  Li  Li1  1  0.377  0.755  0.868  1.0
  Zn  Zn2  1  0.749  0.499  0.752  1.0
  Cd  Cd3  1  0.251  0.502  0.248  1.0
  P  P4  1  0.004  0.007  0.989  1.0
  P  P5  1  0.497  0.994  0.509  1.0
[/CIF]
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The material 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 body-centered cubic geometry to three equivalent Cd(1), one Zn(1), one P(1), and three equivalent P(2) atoms. In the second Li site, Li(2) is bonded in a body-centered cubic geometry to one Cd(1), three equivalent Zn(1), one P(2), and three equivalent P(1) atoms. Cd(1) is bonded to one Li(2), three equivalent Li(1), three equivalent P(1), and three equivalent P(2) atoms to form distorted CdLi4P6 tetrahedra that share corners with four equivalent P(2)Li4Zn3Cd3 tetrahedra, corners with six equivalent Zn(1)Li4P6 tetrahedra, edges with three equivalent P(1)Li4Zn3Cd3 tetrahedra, edges with three equivalent P(2)Li4Zn3Cd3 tetrahedra, faces with six equivalent Cd(1)Li4P6 tetrahedra, and faces with six equivalent Zn(1)Li4P6 tetrahedra. Zn(1) is bonded to one Li(1), three equivalent Li(2), three equivalent P(1), and three equivalent P(2) atoms to form distorted ZnLi4P6 tetrahedra that share corners with four equivalent P(1)Li4Zn3Cd3 tetrahedra, corners with six equivalent Cd(1)Li4P6 tetrahedra, edges with three equivalent P(1)Li4Zn3Cd3 tetrahedra, edges with three equivalent P(2)Li4Zn3Cd3 tetrahedra, faces with six equivalent Cd(1)Li4P6 tetrahedra, and faces with six equivalent Zn(1)Li4P6 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one Li(1), three equivalent Li(2), three equivalent Cd(1), and three equivalent Zn(1) atoms to form distorted PLi4Zn3Cd3 tetrahedra that share corners with four equivalent Zn(1)Li4P6 tetrahedra, corners with six equivalent P(2)Li4Zn3Cd3 tetrahedra, edges with three equivalent Cd(1)Li4P6 tetrahedra, edges with three equivalent Zn(1)Li4P6 tetrahedra, faces with six equivalent P(1)Li4Zn3Cd3 tetrahedra, and faces with six equivalent P(2)Li4Zn3Cd3 tetrahedra. In the second P site, P(2) is bonded to one Li(2), three equivalent Li(1), three equivalent Cd(1), and three equivalent Zn(1) atoms to form distorted PLi4Zn3Cd3 tetrahedra that share corners with four equivalent Cd(1)Li4P6 tetrahedra, corners with six equivalent P(1)Li4Zn3Cd3 tetrahedra, edges with three equivalent Cd(1)Li4P6 tetrahedra, edges with three equivalent Zn(1)Li4P6 tetrahedra, faces with six equivalent P(1)Li4Zn3Cd3 tetrahedra, and faces with six equivalent P(2)Li4Zn3Cd3 tetrahedra. is represented by the CIF card [CIF]
data_Li2ZnCdP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.102
_cell_length_b   4.102
_cell_length_c   7.125
_cell_angle_alpha   73.269
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   97.926
_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  0.872  0.744  0.384  1.0
  Li  Li1  1  0.377  0.755  0.868  1.0
  Zn  Zn2  1  0.749  0.499  0.752  1.0
  Cd  Cd3  1  0.251  0.502  0.248  1.0
  P  P4  1  0.004  0.007  0.989  1.0
  P  P5  1  0.497  0.994  0.509  1.0
[/CIF]
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