The crystal structure described by Li3Be is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent Li(1), four equivalent Li(2), and four equivalent Be(1) atoms to form distorted LiLi8Be4 cuboctahedra that share corners with twelve equivalent Li(1)Li8Be4 cuboctahedra, edges with eight equivalent Li(1)Li8Be4 cuboctahedra, edges with eight equivalent Be(1)Li12 cuboctahedra, faces with four equivalent Be(1)Li12 cuboctahedra, and faces with ten equivalent Li(1)Li8Be4 cuboctahedra. In the second Li site, Li(2) is bonded in a distorted square co-planar geometry to eight equivalent Li(1) and four equivalent Be(1) atoms. Be(1) is bonded to four equivalent Li(2) and eight equivalent Li(1) atoms to form BeLi12 cuboctahedra that share corners with four equivalent Be(1)Li12 cuboctahedra, edges with eight equivalent Be(1)Li12 cuboctahedra, edges with sixteen equivalent Li(1)Li8Be4 cuboctahedra, faces with four equivalent Be(1)Li12 cuboctahedra, and faces with eight equivalent Li(1)Li8Be4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Be
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.814
_cell_length_b   4.814
_cell_length_c   4.814
_cell_angle_alpha   133.109
_cell_angle_beta   133.109
_cell_angle_gamma   68.483
_symmetry_Int_Tables_number   1
_cell_volume   58.416
_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  0.750  0.250  0.500  1.0
  Li  Li1  1  0.250  0.750  0.500  1.0
  Li  Li2  1  0.500  0.500  0.000  1.0
  Be  Be3  1  0.000  0.000  0.000  1.0
[/CIF]
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The crystal structure described by Li3Be is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent Li(1), four equivalent Li(2), and four equivalent Be(1) atoms to form distorted LiLi8Be4 cuboctahedra that share corners with twelve equivalent Li(1)Li8Be4 cuboctahedra, edges with eight equivalent Li(1)Li8Be4 cuboctahedra, edges with eight equivalent Be(1)Li12 cuboctahedra, faces with four equivalent Be(1)Li12 cuboctahedra, and faces with ten equivalent Li(1)Li8Be4 cuboctahedra. In the second Li site, Li(2) is bonded in a distorted square co-planar geometry to eight equivalent Li(1) and four equivalent Be(1) atoms. Be(1) is bonded to four equivalent Li(2) and eight equivalent Li(1) atoms to form BeLi12 cuboctahedra that share corners with four equivalent Be(1)Li12 cuboctahedra, edges with eight equivalent Be(1)Li12 cuboctahedra, edges with sixteen equivalent Li(1)Li8Be4 cuboctahedra, faces with four equivalent Be(1)Li12 cuboctahedra, and faces with eight equivalent Li(1)Li8Be4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Be
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.814
_cell_length_b   4.814
_cell_length_c   4.814
_cell_angle_alpha   133.109
_cell_angle_beta   133.109
_cell_angle_gamma   68.483
_symmetry_Int_Tables_number   1
_cell_volume   58.416
_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  0.750  0.250  0.500  1.0
  Li  Li1  1  0.250  0.750  0.500  1.0
  Li  Li2  1  0.500  0.500  0.000  1.0
  Be  Be3  1  0.000  0.000  0.000  1.0
[/CIF]
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