The compound described by Li2MgCdP2 is half-Heusler-derived structured and crystallizes in the tetragonal P-4m2 space group. Li(1) is bonded in a body-centered cubic geometry to two equivalent Mg(1), two equivalent Cd(1), two equivalent P(1), and two equivalent P(2) atoms. Mg(1) is bonded in a 10-coordinate geometry to four equivalent Li(1), two equivalent P(2), and four equivalent P(1) atoms. Cd(1) is bonded to four equivalent Li(1), two equivalent P(1), and four equivalent P(2) atoms to form distorted CdLi4P6 tetrahedra that share corners with four equivalent P(1)Li4Mg4Cd2 tetrahedra, corners with six equivalent Cd(1)Li4P6 tetrahedra, edges with two equivalent P(1)Li4Mg4Cd2 tetrahedra, edges with four equivalent P(2)Li4Mg2Cd4 tetrahedra, and faces with four equivalent Cd(1)Li4P6 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to four equivalent Li(1), four equivalent Mg(1), and two equivalent Cd(1) atoms to form distorted PLi4Mg4Cd2 tetrahedra that share corners with four equivalent Cd(1)Li4P6 tetrahedra, corners with six equivalent P(1)Li4Mg4Cd2 tetrahedra, edges with two equivalent Cd(1)Li4P6 tetrahedra, faces with four equivalent P(1)Li4Mg4Cd2 tetrahedra, and faces with eight equivalent P(2)Li4Mg2Cd4 tetrahedra. In the second P site, P(2) is bonded to four equivalent Li(1), two equivalent Mg(1), and four equivalent Cd(1) atoms to form distorted PLi4Mg2Cd4 tetrahedra that share corners with six equivalent P(2)Li4Mg2Cd4 tetrahedra, edges with four equivalent Cd(1)Li4P6 tetrahedra, faces with four equivalent P(2)Li4Mg2Cd4 tetrahedra, and faces with eight equivalent P(1)Li4Mg4Cd2 tetrahedra. is represented by the CIF card [CIF]
data_Li2MgCdP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.166
_cell_length_b   5.832
_cell_length_c   4.166
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   101.203
_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  0.746  0.000  1.0
  Li  Li1  1  0.000  0.254  0.500  1.0
  Mg  Mg2  1  0.500  0.000  0.500  1.0
  Cd  Cd3  1  0.000  0.500  0.000  1.0
  P  P4  1  0.000  0.000  0.000  1.0
  P  P5  1  0.500  0.500  0.500  1.0
[/CIF]
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The compound described by Li2MgCdP2 is half-Heusler-derived structured and crystallizes in the tetragonal P-4m2 space group. Li(1) is bonded in a body-centered cubic geometry to two equivalent Mg(1), two equivalent Cd(1), two equivalent P(1), and two equivalent P(2) atoms. Mg(1) is bonded in a 10-coordinate geometry to four equivalent Li(1), two equivalent P(2), and four equivalent P(1) atoms. Cd(1) is bonded to four equivalent Li(1), two equivalent P(1), and four equivalent P(2) atoms to form distorted CdLi4P6 tetrahedra that share corners with four equivalent P(1)Li4Mg4Cd2 tetrahedra, corners with six equivalent Cd(1)Li4P6 tetrahedra, edges with two equivalent P(1)Li4Mg4Cd2 tetrahedra, edges with four equivalent P(2)Li4Mg2Cd4 tetrahedra, and faces with four equivalent Cd(1)Li4P6 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to four equivalent Li(1), four equivalent Mg(1), and two equivalent Cd(1) atoms to form distorted PLi4Mg4Cd2 tetrahedra that share corners with four equivalent Cd(1)Li4P6 tetrahedra, corners with six equivalent P(1)Li4Mg4Cd2 tetrahedra, edges with two equivalent Cd(1)Li4P6 tetrahedra, faces with four equivalent P(1)Li4Mg4Cd2 tetrahedra, and faces with eight equivalent P(2)Li4Mg2Cd4 tetrahedra. In the second P site, P(2) is bonded to four equivalent Li(1), two equivalent Mg(1), and four equivalent Cd(1) atoms to form distorted PLi4Mg2Cd4 tetrahedra that share corners with six equivalent P(2)Li4Mg2Cd4 tetrahedra, edges with four equivalent Cd(1)Li4P6 tetrahedra, faces with four equivalent P(2)Li4Mg2Cd4 tetrahedra, and faces with eight equivalent P(1)Li4Mg4Cd2 tetrahedra. is represented by the CIF card [CIF]
data_Li2MgCdP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.166
_cell_length_b   5.832
_cell_length_c   4.166
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   101.203
_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  0.746  0.000  1.0
  Li  Li1  1  0.000  0.254  0.500  1.0
  Mg  Mg2  1  0.500  0.000  0.500  1.0
  Cd  Cd3  1  0.000  0.500  0.000  1.0
  P  P4  1  0.000  0.000  0.000  1.0
  P  P5  1  0.500  0.500  0.500  1.0
[/CIF]
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