The compound described by Li6CaCeO6 crystallizes in the trigonal P-31c space group. Li(1) is bonded to four equivalent O(1) atoms to form LiO4 tetrahedra that share corners with two equivalent Ca(1)O6 octahedra, corners with two equivalent Ce(1)O6 octahedra, corners with six equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ca(1)O6 octahedra,  an edgeedge with one Ce(1)O6 octahedra, and edges with three equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 25-55°. Ca(1) is bonded to six equivalent O(1) atoms to form CaO6 octahedra that share corners with twelve equivalent Li(1)O4 tetrahedra, edges with three equivalent Ce(1)O6 octahedra, and edges with six equivalent Li(1)O4 tetrahedra. Ce(1) is bonded to six equivalent O(1) atoms to form CeO6 octahedra that share corners with twelve equivalent Li(1)O4 tetrahedra, edges with three equivalent Ca(1)O6 octahedra, and edges with six equivalent Li(1)O4 tetrahedra. O(1) is bonded to four equivalent Li(1), one Ca(1), and one Ce(1) atom to form a mixture of distorted edge and corner-sharing OLi4CaCe pentagonal pyramids. is represented by the CIF file [CIF]
data_Li6CaCeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.867
_cell_length_b   5.867
_cell_length_c   10.743
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   320.265
_cell_formula_units_Z   2
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  0.690  0.631  0.565  1.0
  Li  Li1  1  0.369  0.059  0.565  1.0
  Li  Li2  1  0.369  0.310  0.935  1.0
  Li  Li3  1  0.310  0.369  0.435  1.0
  Li  Li4  1  0.690  0.059  0.935  1.0
  Li  Li5  1  0.631  0.941  0.435  1.0
  Li  Li6  1  0.941  0.631  0.935  1.0
  Li  Li7  1  0.059  0.369  0.065  1.0
  Li  Li8  1  0.310  0.941  0.065  1.0
  Li  Li9  1  0.631  0.690  0.065  1.0
  Li  Li10  1  0.941  0.310  0.565  1.0
  Li  Li11  1  0.059  0.690  0.435  1.0
  Ca  Ca12  1  0.000  0.000  0.250  1.0
  Ca  Ca13  1  0.000  0.000  0.750  1.0
  Ce  Ce14  1  0.667  0.333  0.250  1.0
  Ce  Ce15  1  0.333  0.667  0.750  1.0
  O  O16  1  0.697  0.653  0.381  1.0
  O  O17  1  0.347  0.044  0.381  1.0
  O  O18  1  0.044  0.347  0.881  1.0
  O  O19  1  0.697  0.044  0.119  1.0
  O  O20  1  0.303  0.347  0.619  1.0
  O  O21  1  0.956  0.653  0.119  1.0
  O  O22  1  0.347  0.303  0.119  1.0
  O  O23  1  0.653  0.956  0.619  1.0
  O  O24  1  0.653  0.697  0.881  1.0
  O  O25  1  0.303  0.956  0.881  1.0
  O  O26  1  0.044  0.697  0.619  1.0
  O  O27  1  0.956  0.303  0.381  1.0
[/CIF]
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The compound described by Li6CaCeO6 crystallizes in the trigonal P-31c space group. Li(1) is bonded to four equivalent O(1) atoms to form LiO4 tetrahedra that share corners with two equivalent Ca(1)O6 octahedra, corners with two equivalent Ce(1)O6 octahedra, corners with six equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ca(1)O6 octahedra,  an edgeedge with one Ce(1)O6 octahedra, and edges with three equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 25-55°. Ca(1) is bonded to six equivalent O(1) atoms to form CaO6 octahedra that share corners with twelve equivalent Li(1)O4 tetrahedra, edges with three equivalent Ce(1)O6 octahedra, and edges with six equivalent Li(1)O4 tetrahedra. Ce(1) is bonded to six equivalent O(1) atoms to form CeO6 octahedra that share corners with twelve equivalent Li(1)O4 tetrahedra, edges with three equivalent Ca(1)O6 octahedra, and edges with six equivalent Li(1)O4 tetrahedra. O(1) is bonded to four equivalent Li(1), one Ca(1), and one Ce(1) atom to form a mixture of distorted edge and corner-sharing OLi4CaCe pentagonal pyramids. is represented by the CIF file [CIF]
data_Li6CaCeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.867
_cell_length_b   5.867
_cell_length_c   10.743
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   320.265
_cell_formula_units_Z   2
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  0.690  0.631  0.565  1.0
  Li  Li1  1  0.369  0.059  0.565  1.0
  Li  Li2  1  0.369  0.310  0.935  1.0
  Li  Li3  1  0.310  0.369  0.435  1.0
  Li  Li4  1  0.690  0.059  0.935  1.0
  Li  Li5  1  0.631  0.941  0.435  1.0
  Li  Li6  1  0.941  0.631  0.935  1.0
  Li  Li7  1  0.059  0.369  0.065  1.0
  Li  Li8  1  0.310  0.941  0.065  1.0
  Li  Li9  1  0.631  0.690  0.065  1.0
  Li  Li10  1  0.941  0.310  0.565  1.0
  Li  Li11  1  0.059  0.690  0.435  1.0
  Ca  Ca12  1  0.000  0.000  0.250  1.0
  Ca  Ca13  1  0.000  0.000  0.750  1.0
  Ce  Ce14  1  0.667  0.333  0.250  1.0
  Ce  Ce15  1  0.333  0.667  0.750  1.0
  O  O16  1  0.697  0.653  0.381  1.0
  O  O17  1  0.347  0.044  0.381  1.0
  O  O18  1  0.044  0.347  0.881  1.0
  O  O19  1  0.697  0.044  0.119  1.0
  O  O20  1  0.303  0.347  0.619  1.0
  O  O21  1  0.956  0.653  0.119  1.0
  O  O22  1  0.347  0.303  0.119  1.0
  O  O23  1  0.653  0.956  0.619  1.0
  O  O24  1  0.653  0.697  0.881  1.0
  O  O25  1  0.303  0.956  0.881  1.0
  O  O26  1  0.044  0.697  0.619  1.0
  O  O27  1  0.956  0.303  0.381  1.0
[/CIF]
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