The compound described by Li5OsO6 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m 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 Li(3)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Os(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Os(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Os(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-11°. In the third Li site, Li(3) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Os(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Os(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with six equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. Os(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form OsO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), two equivalent Li(1), two equivalent Li(2), and one Os(1) atom to form a mixture of edge and corner-sharing OLi5Os octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the second O site, O(2) is bonded to one Li(3), two equivalent Li(1), two equivalent Li(2), and one Os(1) atom to form a mixture of edge and corner-sharing OLi5Os octahedra. The corner-sharing octahedral tilt angles range from 0-7°. is represented by the CIF card [CIF]
data_Li5OsO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.013
_cell_length_b   5.013
_cell_length_c   4.969
_cell_angle_alpha   80.438
_cell_angle_beta   80.437
_cell_angle_gamma   120.140
_symmetry_Int_Tables_number   1
_cell_volume   101.847
_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  0.830  0.170  1.000  1.0
  Li  Li1  1  0.170  0.830  1.000  1.0
  Li  Li2  1  0.682  0.318  0.500  1.0
  Li  Li3  1  0.318  0.682  0.500  1.0
  Li  Li4  1  0.000  0.000  0.500  1.0
  Os  Os5  1  0.500  0.500  1.000  1.0
  O  O6  1  0.421  0.110  0.238  1.0
  O  O7  1  0.579  0.890  0.762  1.0
  O  O8  1  0.890  0.579  0.762  1.0
  O  O9  1  0.110  0.421  0.238  1.0
  O  O10  1  0.729  0.729  0.228  1.0
  O  O11  1  0.271  0.271  0.772  1.0
[/CIF]
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The compound described by Li5OsO6 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m 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 Li(3)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Os(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Os(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Os(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-11°. In the third Li site, Li(3) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Os(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Os(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with six equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. Os(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form OsO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), two equivalent Li(1), two equivalent Li(2), and one Os(1) atom to form a mixture of edge and corner-sharing OLi5Os octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the second O site, O(2) is bonded to one Li(3), two equivalent Li(1), two equivalent Li(2), and one Os(1) atom to form a mixture of edge and corner-sharing OLi5Os octahedra. The corner-sharing octahedral tilt angles range from 0-7°. is represented by the CIF card [CIF]
data_Li5OsO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.013
_cell_length_b   5.013
_cell_length_c   4.969
_cell_angle_alpha   80.438
_cell_angle_beta   80.437
_cell_angle_gamma   120.140
_symmetry_Int_Tables_number   1
_cell_volume   101.847
_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  0.830  0.170  1.000  1.0
  Li  Li1  1  0.170  0.830  1.000  1.0
  Li  Li2  1  0.682  0.318  0.500  1.0
  Li  Li3  1  0.318  0.682  0.500  1.0
  Li  Li4  1  0.000  0.000  0.500  1.0
  Os  Os5  1  0.500  0.500  1.000  1.0
  O  O6  1  0.421  0.110  0.238  1.0
  O  O7  1  0.579  0.890  0.762  1.0
  O  O8  1  0.890  0.579  0.762  1.0
  O  O9  1  0.110  0.421  0.238  1.0
  O  O10  1  0.729  0.729  0.228  1.0
  O  O11  1  0.271  0.271  0.772  1.0
[/CIF]
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