The material described by LiYSi is half-Heusler structured and crystallizes in the cubic F-43m space group. Li(1) is bonded to four equivalent Y(1) atoms to form LiY4 tetrahedra that share corners with four equivalent Si(1)Y4 tetrahedra, corners with twelve equivalent Li(1)Y4 tetrahedra, and edges with six equivalent Si(1)Y4 tetrahedra. Y(1) is bonded in a body-centered cubic geometry to four equivalent Li(1) and four equivalent Si(1) atoms. Si(1) is bonded to four equivalent Y(1) atoms to form SiY4 tetrahedra that share corners with four equivalent Li(1)Y4 tetrahedra, corners with twelve equivalent Si(1)Y4 tetrahedra, and edges with six equivalent Li(1)Y4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiYSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.708
_cell_length_b   4.708
_cell_length_c   4.708
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   73.781
_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  0.000  0.000  0.000  1.0
  Y  Y1  1  0.750  0.750  0.750  1.0
  Si  Si2  1  0.500  0.500  0.500  1.0
[/CIF]
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The material described by LiYSi is half-Heusler structured and crystallizes in the cubic F-43m space group. Li(1) is bonded to four equivalent Y(1) atoms to form LiY4 tetrahedra that share corners with four equivalent Si(1)Y4 tetrahedra, corners with twelve equivalent Li(1)Y4 tetrahedra, and edges with six equivalent Si(1)Y4 tetrahedra. Y(1) is bonded in a body-centered cubic geometry to four equivalent Li(1) and four equivalent Si(1) atoms. Si(1) is bonded to four equivalent Y(1) atoms to form SiY4 tetrahedra that share corners with four equivalent Li(1)Y4 tetrahedra, corners with twelve equivalent Si(1)Y4 tetrahedra, and edges with six equivalent Li(1)Y4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiYSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.708
_cell_length_b   4.708
_cell_length_c   4.708
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   73.781
_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  0.000  0.000  0.000  1.0
  Y  Y1  1  0.750  0.750  0.750  1.0
  Si  Si2  1  0.500  0.500  0.500  1.0
[/CIF]
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