The compound described by Li3Cu is alpha bismuth trifluoride 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 in a 4-coordinate geometry to four equivalent Li(2) and four equivalent Cu(1) atoms. In the second Li site, Li(2) is bonded to eight equivalent Li(1) and four equivalent Cu(1) atoms to form LiLi8Cu4 cuboctahedra that share corners with four equivalent Li(2)Li8Cu4 cuboctahedra, corners with eight equivalent Cu(1)Li12 cuboctahedra, edges with eight equivalent Li(2)Li8Cu4 cuboctahedra, faces with four equivalent Li(2)Li8Cu4 cuboctahedra, and faces with six equivalent Cu(1)Li12 cuboctahedra. Cu(1) is bonded to four equivalent Li(2) and eight equivalent Li(1) atoms to form CuLi12 cuboctahedra that share corners with four equivalent Cu(1)Li12 cuboctahedra, corners with eight equivalent Li(2)Li8Cu4 cuboctahedra, edges with eight equivalent Cu(1)Li12 cuboctahedra, faces with four equivalent Cu(1)Li12 cuboctahedra, and faces with six equivalent Li(2)Li8Cu4 cuboctahedra. is represented by the CIF card [CIF]
data_Li3Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.593
_cell_length_b   4.593
_cell_length_c   4.593
_cell_angle_alpha   127.719
_cell_angle_beta   127.719
_cell_angle_gamma   77.080
_symmetry_Int_Tables_number   1
_cell_volume   58.827
_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
  Cu  Cu3  1  0.000  0.000  0.000  1.0
[/CIF]
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The compound described by Li3Cu is alpha bismuth trifluoride 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 in a 4-coordinate geometry to four equivalent Li(2) and four equivalent Cu(1) atoms. In the second Li site, Li(2) is bonded to eight equivalent Li(1) and four equivalent Cu(1) atoms to form LiLi8Cu4 cuboctahedra that share corners with four equivalent Li(2)Li8Cu4 cuboctahedra, corners with eight equivalent Cu(1)Li12 cuboctahedra, edges with eight equivalent Li(2)Li8Cu4 cuboctahedra, faces with four equivalent Li(2)Li8Cu4 cuboctahedra, and faces with six equivalent Cu(1)Li12 cuboctahedra. Cu(1) is bonded to four equivalent Li(2) and eight equivalent Li(1) atoms to form CuLi12 cuboctahedra that share corners with four equivalent Cu(1)Li12 cuboctahedra, corners with eight equivalent Li(2)Li8Cu4 cuboctahedra, edges with eight equivalent Cu(1)Li12 cuboctahedra, faces with four equivalent Cu(1)Li12 cuboctahedra, and faces with six equivalent Li(2)Li8Cu4 cuboctahedra. is represented by the CIF card [CIF]
data_Li3Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.593
_cell_length_b   4.593
_cell_length_c   4.593
_cell_angle_alpha   127.719
_cell_angle_beta   127.719
_cell_angle_gamma   77.080
_symmetry_Int_Tables_number   1
_cell_volume   58.827
_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
  Cu  Cu3  1  0.000  0.000  0.000  1.0
[/CIF]
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