The crystal structure described by LiCe2O3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. Li(1) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Ce(1)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Ce(1)O6 octahedra. The corner-sharing octahedra are not tilted. Ce(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form CeO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Ce(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with nine equivalent Ce(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Ce(1) atoms to form OLi3Ce3 octahedra that share corners with three equivalent O(2)Ce6 octahedra, corners with three equivalent O(1)Li3Ce3 octahedra, edges with three equivalent O(2)Ce6 octahedra, and edges with nine equivalent O(1)Li3Ce3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second O site, O(2) is bonded to six equivalent Ce(1) atoms to form OCe6 octahedra that share corners with six equivalent O(1)Li3Ce3 octahedra, edges with six equivalent O(2)Ce6 octahedra, and edges with six equivalent O(1)Li3Ce3 octahedra. The corner-sharing octahedral tilt angles are 3°. is represented by the CIF file [CIF]
data_LiCe2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.475
_cell_length_b   3.475
_cell_length_c   8.081
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   84.494
_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  0.500  1.0
  Ce  Ce1  1  0.667  0.333  0.820  1.0
  Ce  Ce2  1  0.333  0.667  0.180  1.0
  O  O3  1  0.667  0.333  0.340  1.0
  O  O4  1  0.333  0.667  0.660  1.0
  O  O5  1  0.000  0.000  0.000  1.0
[/CIF]
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The crystal structure described by LiCe2O3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. Li(1) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Ce(1)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Ce(1)O6 octahedra. The corner-sharing octahedra are not tilted. Ce(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form CeO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Ce(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with nine equivalent Ce(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Ce(1) atoms to form OLi3Ce3 octahedra that share corners with three equivalent O(2)Ce6 octahedra, corners with three equivalent O(1)Li3Ce3 octahedra, edges with three equivalent O(2)Ce6 octahedra, and edges with nine equivalent O(1)Li3Ce3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second O site, O(2) is bonded to six equivalent Ce(1) atoms to form OCe6 octahedra that share corners with six equivalent O(1)Li3Ce3 octahedra, edges with six equivalent O(2)Ce6 octahedra, and edges with six equivalent O(1)Li3Ce3 octahedra. The corner-sharing octahedral tilt angles are 3°. is represented by the CIF file [CIF]
data_LiCe2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.475
_cell_length_b   3.475
_cell_length_c   8.081
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   84.494
_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  0.500  1.0
  Ce  Ce1  1  0.667  0.333  0.820  1.0
  Ce  Ce2  1  0.333  0.667  0.180  1.0
  O  O3  1  0.667  0.333  0.340  1.0
  O  O4  1  0.333  0.667  0.660  1.0
  O  O5  1  0.000  0.000  0.000  1.0
[/CIF]
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