The material described by Li2OsO6 crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Os(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Os(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-22°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with three equivalent Os(1)O6 octahedra. The corner-sharing octahedral tilt angles are 16°. Os(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted OsO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one Os(1) atom. In the second O site, O(2) is bonded in a water-like geometry to one Li(1) and one Os(1) atom. In the third O site, O(3) is bonded in a see-saw-like geometry to one Li(1), two equivalent Li(2), and one Os(1) atom. is represented by the CIF file [CIF]
data_Li2OsO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.844
_cell_length_b   6.844
_cell_length_c   5.161
_cell_angle_alpha   77.101
_cell_angle_beta   77.101
_cell_angle_gamma   87.131
_symmetry_Int_Tables_number   1
_cell_volume   229.719
_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  0.000  0.500  0.500  1.0
  Li  Li1  1  0.500  0.000  0.000  1.0
  Li  Li2  1  0.454  0.546  0.250  1.0
  Li  Li3  1  0.546  0.454  0.750  1.0
  Os  Os4  1  0.787  0.213  0.250  1.0
  Os  Os5  1  0.213  0.787  0.750  1.0
  O  O6  1  0.168  0.637  0.097  1.0
  O  O7  1  0.363  0.832  0.403  1.0
  O  O8  1  0.832  0.363  0.903  1.0
  O  O9  1  0.637  0.168  0.597  1.0
  O  O10  1  0.970  0.775  0.699  1.0
  O  O11  1  0.225  0.030  0.801  1.0
  O  O12  1  0.030  0.225  0.301  1.0
  O  O13  1  0.775  0.970  0.199  1.0
  O  O14  1  0.275  0.519  0.627  1.0
  O  O15  1  0.481  0.725  0.873  1.0
  O  O16  1  0.725  0.481  0.373  1.0
  O  O17  1  0.519  0.275  0.127  1.0
[/CIF]
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The material described by Li2OsO6 crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Os(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Os(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-22°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with three equivalent Os(1)O6 octahedra. The corner-sharing octahedral tilt angles are 16°. Os(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted OsO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one Os(1) atom. In the second O site, O(2) is bonded in a water-like geometry to one Li(1) and one Os(1) atom. In the third O site, O(3) is bonded in a see-saw-like geometry to one Li(1), two equivalent Li(2), and one Os(1) atom. is represented by the CIF file [CIF]
data_Li2OsO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.844
_cell_length_b   6.844
_cell_length_c   5.161
_cell_angle_alpha   77.101
_cell_angle_beta   77.101
_cell_angle_gamma   87.131
_symmetry_Int_Tables_number   1
_cell_volume   229.719
_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  0.000  0.500  0.500  1.0
  Li  Li1  1  0.500  0.000  0.000  1.0
  Li  Li2  1  0.454  0.546  0.250  1.0
  Li  Li3  1  0.546  0.454  0.750  1.0
  Os  Os4  1  0.787  0.213  0.250  1.0
  Os  Os5  1  0.213  0.787  0.750  1.0
  O  O6  1  0.168  0.637  0.097  1.0
  O  O7  1  0.363  0.832  0.403  1.0
  O  O8  1  0.832  0.363  0.903  1.0
  O  O9  1  0.637  0.168  0.597  1.0
  O  O10  1  0.970  0.775  0.699  1.0
  O  O11  1  0.225  0.030  0.801  1.0
  O  O12  1  0.030  0.225  0.301  1.0
  O  O13  1  0.775  0.970  0.199  1.0
  O  O14  1  0.275  0.519  0.627  1.0
  O  O15  1  0.481  0.725  0.873  1.0
  O  O16  1  0.725  0.481  0.373  1.0
  O  O17  1  0.519  0.275  0.127  1.0
[/CIF]
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