The material described by Li2MgCdP2 is half-Heusler-derived structured and crystallizes in the tetragonal P-4m2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent Cd(1) and four equivalent P(1) atoms to form distorted LiCd2P4 tetrahedra that share corners with six equivalent Li(1)Cd2P4 tetrahedra, edges with four equivalent Mg(1)P4 tetrahedra, and edges with eight equivalent Li(2)Cd4P4 tetrahedra. In the second Li site, Li(2) is bonded to four equivalent Cd(1) and four equivalent P(1) atoms to form distorted LiCd4P4 tetrahedra that share corners with four equivalent Li(2)Cd4P4 tetrahedra, corners with four equivalent Mg(1)P4 tetrahedra, edges with two equivalent Mg(1)P4 tetrahedra, edges with eight equivalent Li(1)Cd2P4 tetrahedra, and faces with four equivalent Li(2)Cd4P4 tetrahedra. Mg(1) is bonded to four equivalent P(1) atoms to form distorted MgP4 tetrahedra that share corners with four equivalent Li(2)Cd4P4 tetrahedra, corners with four equivalent Mg(1)P4 tetrahedra, edges with two equivalent Li(2)Cd4P4 tetrahedra, and edges with four equivalent Li(1)Cd2P4 tetrahedra. Cd(1) is bonded in a 10-coordinate geometry to two equivalent Li(1), four equivalent Li(2), and four equivalent P(1) atoms. P(1) is bonded in a body-centered cubic geometry to two equivalent Li(1), two equivalent Li(2), two equivalent Mg(1), and two equivalent Cd(1) atoms. is represented by the CIF card [CIF]
data_Li2MgCdP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.270
_cell_length_b   4.270
_cell_length_c   6.027
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   109.914
_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  0.500  0.500  0.000  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Mg  Mg2  1  0.000  0.000  0.000  1.0
  Cd  Cd3  1  0.500  0.500  0.500  1.0
  P  P4  1  0.500  0.000  0.758  1.0
  P  P5  1  0.000  0.500  0.242  1.0
[/CIF]
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The material described by Li2MgCdP2 is half-Heusler-derived structured and crystallizes in the tetragonal P-4m2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent Cd(1) and four equivalent P(1) atoms to form distorted LiCd2P4 tetrahedra that share corners with six equivalent Li(1)Cd2P4 tetrahedra, edges with four equivalent Mg(1)P4 tetrahedra, and edges with eight equivalent Li(2)Cd4P4 tetrahedra. In the second Li site, Li(2) is bonded to four equivalent Cd(1) and four equivalent P(1) atoms to form distorted LiCd4P4 tetrahedra that share corners with four equivalent Li(2)Cd4P4 tetrahedra, corners with four equivalent Mg(1)P4 tetrahedra, edges with two equivalent Mg(1)P4 tetrahedra, edges with eight equivalent Li(1)Cd2P4 tetrahedra, and faces with four equivalent Li(2)Cd4P4 tetrahedra. Mg(1) is bonded to four equivalent P(1) atoms to form distorted MgP4 tetrahedra that share corners with four equivalent Li(2)Cd4P4 tetrahedra, corners with four equivalent Mg(1)P4 tetrahedra, edges with two equivalent Li(2)Cd4P4 tetrahedra, and edges with four equivalent Li(1)Cd2P4 tetrahedra. Cd(1) is bonded in a 10-coordinate geometry to two equivalent Li(1), four equivalent Li(2), and four equivalent P(1) atoms. P(1) is bonded in a body-centered cubic geometry to two equivalent Li(1), two equivalent Li(2), two equivalent Mg(1), and two equivalent Cd(1) atoms. is represented by the CIF card [CIF]
data_Li2MgCdP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.270
_cell_length_b   4.270
_cell_length_c   6.027
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   109.914
_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  0.500  0.500  0.000  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Mg  Mg2  1  0.000  0.000  0.000  1.0
  Cd  Cd3  1  0.500  0.500  0.500  1.0
  P  P4  1  0.500  0.000  0.758  1.0
  P  P5  1  0.000  0.500  0.242  1.0
[/CIF]
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