The crystal structure described by Ca3Li is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Li(1) is bonded in a distorted square co-planar geometry to four equivalent Ca(2) and eight equivalent Ca(1) atoms. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to four equivalent Li(1), four equivalent Ca(1), and four equivalent Ca(2) atoms to form a mixture of distorted face, corner, and edge-sharing CaLi4Ca8 cuboctahedra. In the second Ca site, Ca(2) is bonded to four equivalent Li(1) and eight equivalent Ca(1) atoms to form a mixture of face, corner, and edge-sharing CaLi4Ca8 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCa3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.665
_cell_length_b   6.665
_cell_length_c   6.665
_cell_angle_alpha   134.093
_cell_angle_beta   134.093
_cell_angle_gamma   66.942
_symmetry_Int_Tables_number   1
_cell_volume   150.263
_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
  Ca  Ca1  1  0.750  0.250  0.500  1.0
  Ca  Ca2  1  0.250  0.750  0.500  1.0
  Ca  Ca3  1  0.500  0.500  0.000  1.0
[/CIF]
.
The crystal structure described by Ca3Li is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Li(1) is bonded in a distorted square co-planar geometry to four equivalent Ca(2) and eight equivalent Ca(1) atoms. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to four equivalent Li(1), four equivalent Ca(1), and four equivalent Ca(2) atoms to form a mixture of distorted face, corner, and edge-sharing CaLi4Ca8 cuboctahedra. In the second Ca site, Ca(2) is bonded to four equivalent Li(1) and eight equivalent Ca(1) atoms to form a mixture of face, corner, and edge-sharing CaLi4Ca8 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCa3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.665
_cell_length_b   6.665
_cell_length_c   6.665
_cell_angle_alpha   134.093
_cell_angle_beta   134.093
_cell_angle_gamma   66.942
_symmetry_Int_Tables_number   1
_cell_volume   150.263
_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
  Ca  Ca1  1  0.750  0.250  0.500  1.0
  Ca  Ca2  1  0.250  0.750  0.500  1.0
  Ca  Ca3  1  0.500  0.500  0.000  1.0
[/CIF]
.