The material described by LiZr2Pb crystallizes in the hexagonal P-6m2 space group. Li(1) is bonded to six equivalent Zr(1) atoms to form distorted LiZr6 cuboctahedra that share corners with twelve equivalent Zr(1)Li3Zr6Pb3 cuboctahedra, corners with twelve equivalent Pb(1)Zr6 cuboctahedra, edges with six equivalent Li(1)Zr6 cuboctahedra, edges with twelve equivalent Zr(1)Li3Zr6Pb3 cuboctahedra, and faces with two equivalent Pb(1)Zr6 cuboctahedra. Zr(1) is bonded to three equivalent Li(1), six equivalent Zr(1), and three equivalent Pb(1) atoms to form distorted ZrLi3Zr6Pb3 cuboctahedra that share corners with six equivalent Li(1)Zr6 cuboctahedra, corners with six equivalent Pb(1)Zr6 cuboctahedra, corners with eighteen equivalent Zr(1)Li3Zr6Pb3 cuboctahedra, edges with six equivalent Li(1)Zr6 cuboctahedra, edges with six equivalent Zr(1)Li3Zr6Pb3 cuboctahedra, edges with six equivalent Pb(1)Zr6 cuboctahedra, and faces with eight equivalent Zr(1)Li3Zr6Pb3 cuboctahedra. Pb(1) is bonded to six equivalent Zr(1) atoms to form distorted PbZr6 cuboctahedra that share corners with twelve equivalent Li(1)Zr6 cuboctahedra, corners with twelve equivalent Zr(1)Li3Zr6Pb3 cuboctahedra, edges with six equivalent Pb(1)Zr6 cuboctahedra, edges with twelve equivalent Zr(1)Li3Zr6Pb3 cuboctahedra, and faces with two equivalent Li(1)Zr6 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiZr2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.238
_cell_length_b   3.238
_cell_length_c   10.408
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   94.526
_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  0.333  0.667  0.000  1.0
  Zr  Zr1  1  0.000  0.000  0.251  1.0
  Zr  Zr2  1  0.000  0.000  0.749  1.0
  Pb  Pb3  1  0.333  0.667  0.500  1.0
[/CIF]
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The material described by LiZr2Pb crystallizes in the hexagonal P-6m2 space group. Li(1) is bonded to six equivalent Zr(1) atoms to form distorted LiZr6 cuboctahedra that share corners with twelve equivalent Zr(1)Li3Zr6Pb3 cuboctahedra, corners with twelve equivalent Pb(1)Zr6 cuboctahedra, edges with six equivalent Li(1)Zr6 cuboctahedra, edges with twelve equivalent Zr(1)Li3Zr6Pb3 cuboctahedra, and faces with two equivalent Pb(1)Zr6 cuboctahedra. Zr(1) is bonded to three equivalent Li(1), six equivalent Zr(1), and three equivalent Pb(1) atoms to form distorted ZrLi3Zr6Pb3 cuboctahedra that share corners with six equivalent Li(1)Zr6 cuboctahedra, corners with six equivalent Pb(1)Zr6 cuboctahedra, corners with eighteen equivalent Zr(1)Li3Zr6Pb3 cuboctahedra, edges with six equivalent Li(1)Zr6 cuboctahedra, edges with six equivalent Zr(1)Li3Zr6Pb3 cuboctahedra, edges with six equivalent Pb(1)Zr6 cuboctahedra, and faces with eight equivalent Zr(1)Li3Zr6Pb3 cuboctahedra. Pb(1) is bonded to six equivalent Zr(1) atoms to form distorted PbZr6 cuboctahedra that share corners with twelve equivalent Li(1)Zr6 cuboctahedra, corners with twelve equivalent Zr(1)Li3Zr6Pb3 cuboctahedra, edges with six equivalent Pb(1)Zr6 cuboctahedra, edges with twelve equivalent Zr(1)Li3Zr6Pb3 cuboctahedra, and faces with two equivalent Li(1)Zr6 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiZr2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.238
_cell_length_b   3.238
_cell_length_c   10.408
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   94.526
_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  0.333  0.667  0.000  1.0
  Zr  Zr1  1  0.000  0.000  0.251  1.0
  Zr  Zr2  1  0.000  0.000  0.749  1.0
  Pb  Pb3  1  0.333  0.667  0.500  1.0
[/CIF]
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