The compound described by Li3RuO4 is Caswellsilverite-like structured and crystallizes in the monoclinic P2/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Ru(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Ru(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ru(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the third Li site, Li(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. Ru(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form RuO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ru(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Ru(1) atoms to form OLi4Ru2 octahedra that share corners with two equivalent O(1)Li4Ru2 octahedra, corners with four equivalent O(2)Li5Ru octahedra, edges with six equivalent O(1)Li4Ru2 octahedra, and edges with six equivalent O(2)Li5Ru octahedra. The corner-sharing octahedral tilt angles range from 4-10°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), two equivalent Li(3), and one Ru(1) atom to form OLi5Ru octahedra that share corners with two equivalent O(2)Li5Ru octahedra, corners with four equivalent O(1)Li4Ru2 octahedra, edges with six equivalent O(1)Li4Ru2 octahedra, and edges with six equivalent O(2)Li5Ru octahedra. The corner-sharing octahedral tilt angles range from 4-10°. is represented by the CIF card [CIF]
data_Li3RuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.840
_cell_length_b   5.049
_cell_length_c   5.075
_cell_angle_alpha   69.967
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   140.614
_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  0.865  0.750  0.500  1.0
  Li  Li1  1  0.392  0.750  0.500  1.0
  Li  Li2  1  0.620  0.750  0.000  1.0
  Li  Li3  1  0.608  0.250  0.500  1.0
  Li  Li4  1  0.135  0.250  0.500  1.0
  Li  Li5  1  0.380  0.250  0.000  1.0
  Ru  Ru6  1  0.856  0.250  0.000  1.0
  Ru  Ru7  1  0.144  0.750  0.000  1.0
  O  O8  1  0.886  0.004  0.771  1.0
  O  O9  1  0.114  0.504  0.771  1.0
  O  O10  1  0.362  0.517  0.242  1.0
  O  O11  1  0.362  0.983  0.758  1.0
  O  O12  1  0.638  0.017  0.242  1.0
  O  O13  1  0.638  0.483  0.758  1.0
  O  O14  1  0.886  0.496  0.229  1.0
  O  O15  1  0.114  0.996  0.229  1.0
[/CIF]
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The compound described by Li3RuO4 is Caswellsilverite-like structured and crystallizes in the monoclinic P2/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Ru(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Ru(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ru(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the third Li site, Li(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. Ru(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form RuO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ru(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Ru(1) atoms to form OLi4Ru2 octahedra that share corners with two equivalent O(1)Li4Ru2 octahedra, corners with four equivalent O(2)Li5Ru octahedra, edges with six equivalent O(1)Li4Ru2 octahedra, and edges with six equivalent O(2)Li5Ru octahedra. The corner-sharing octahedral tilt angles range from 4-10°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), two equivalent Li(3), and one Ru(1) atom to form OLi5Ru octahedra that share corners with two equivalent O(2)Li5Ru octahedra, corners with four equivalent O(1)Li4Ru2 octahedra, edges with six equivalent O(1)Li4Ru2 octahedra, and edges with six equivalent O(2)Li5Ru octahedra. The corner-sharing octahedral tilt angles range from 4-10°. is represented by the CIF card [CIF]
data_Li3RuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.840
_cell_length_b   5.049
_cell_length_c   5.075
_cell_angle_alpha   69.967
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   140.614
_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  0.865  0.750  0.500  1.0
  Li  Li1  1  0.392  0.750  0.500  1.0
  Li  Li2  1  0.620  0.750  0.000  1.0
  Li  Li3  1  0.608  0.250  0.500  1.0
  Li  Li4  1  0.135  0.250  0.500  1.0
  Li  Li5  1  0.380  0.250  0.000  1.0
  Ru  Ru6  1  0.856  0.250  0.000  1.0
  Ru  Ru7  1  0.144  0.750  0.000  1.0
  O  O8  1  0.886  0.004  0.771  1.0
  O  O9  1  0.114  0.504  0.771  1.0
  O  O10  1  0.362  0.517  0.242  1.0
  O  O11  1  0.362  0.983  0.758  1.0
  O  O12  1  0.638  0.017  0.242  1.0
  O  O13  1  0.638  0.483  0.758  1.0
  O  O14  1  0.886  0.496  0.229  1.0
  O  O15  1  0.114  0.996  0.229  1.0
[/CIF]
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