The structure described by Ca3LiRuO6 crystallizes in the trigonal R-3c space group. Li(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. Ca(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. Ru(1) is bonded in an octahedral geometry to six equivalent O(1) atoms. O(1) is bonded to one Li(1), four equivalent Ca(1), and one Ru(1) atom to form a mixture of distorted corner, face, and edge-sharing OLiCa4Ru octahedra. The corner-sharing octahedral tilt angles range from 0-65°. is represented by the CIF file [CIF]
data_LiCa3RuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.480
_cell_length_b   6.480
_cell_length_c   6.480
_cell_angle_alpha   91.944
_cell_angle_beta   91.944
_cell_angle_gamma   91.944
_symmetry_Int_Tables_number   1
_cell_volume   271.612
_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  0.250  0.250  0.250  1.0
  Li  Li1  1  0.750  0.750  0.750  1.0
  Ca  Ca2  1  0.895  0.605  0.250  1.0
  Ca  Ca3  1  0.605  0.250  0.895  1.0
  Ca  Ca4  1  0.750  0.105  0.395  1.0
  Ca  Ca5  1  0.395  0.750  0.105  1.0
  Ca  Ca6  1  0.105  0.395  0.750  1.0
  Ca  Ca7  1  0.250  0.895  0.605  1.0
  Ru  Ru8  1  0.000  0.000  0.000  1.0
  Ru  Ru9  1  0.500  0.500  0.500  1.0
  O  O10  1  0.792  0.450  0.577  1.0
  O  O11  1  0.923  0.050  0.708  1.0
  O  O12  1  0.708  0.923  0.050  1.0
  O  O13  1  0.050  0.708  0.923  1.0
  O  O14  1  0.577  0.792  0.450  1.0
  O  O15  1  0.450  0.577  0.792  1.0
  O  O16  1  0.423  0.208  0.550  1.0
  O  O17  1  0.550  0.423  0.208  1.0
  O  O18  1  0.950  0.292  0.077  1.0
  O  O19  1  0.292  0.077  0.950  1.0
  O  O20  1  0.077  0.950  0.292  1.0
  O  O21  1  0.208  0.550  0.423  1.0
[/CIF]
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The structure described by Ca3LiRuO6 crystallizes in the trigonal R-3c space group. Li(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. Ca(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. Ru(1) is bonded in an octahedral geometry to six equivalent O(1) atoms. O(1) is bonded to one Li(1), four equivalent Ca(1), and one Ru(1) atom to form a mixture of distorted corner, face, and edge-sharing OLiCa4Ru octahedra. The corner-sharing octahedral tilt angles range from 0-65°. is represented by the CIF file [CIF]
data_LiCa3RuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.480
_cell_length_b   6.480
_cell_length_c   6.480
_cell_angle_alpha   91.944
_cell_angle_beta   91.944
_cell_angle_gamma   91.944
_symmetry_Int_Tables_number   1
_cell_volume   271.612
_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  0.250  0.250  0.250  1.0
  Li  Li1  1  0.750  0.750  0.750  1.0
  Ca  Ca2  1  0.895  0.605  0.250  1.0
  Ca  Ca3  1  0.605  0.250  0.895  1.0
  Ca  Ca4  1  0.750  0.105  0.395  1.0
  Ca  Ca5  1  0.395  0.750  0.105  1.0
  Ca  Ca6  1  0.105  0.395  0.750  1.0
  Ca  Ca7  1  0.250  0.895  0.605  1.0
  Ru  Ru8  1  0.000  0.000  0.000  1.0
  Ru  Ru9  1  0.500  0.500  0.500  1.0
  O  O10  1  0.792  0.450  0.577  1.0
  O  O11  1  0.923  0.050  0.708  1.0
  O  O12  1  0.708  0.923  0.050  1.0
  O  O13  1  0.050  0.708  0.923  1.0
  O  O14  1  0.577  0.792  0.450  1.0
  O  O15  1  0.450  0.577  0.792  1.0
  O  O16  1  0.423  0.208  0.550  1.0
  O  O17  1  0.550  0.423  0.208  1.0
  O  O18  1  0.950  0.292  0.077  1.0
  O  O19  1  0.292  0.077  0.950  1.0
  O  O20  1  0.077  0.950  0.292  1.0
  O  O21  1  0.208  0.550  0.423  1.0
[/CIF]
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