The material described by LiBa3Os2O9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. Li(1) is bonded to six equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Os(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with six equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, faces with six equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Li(1)O6 octahedra, and faces with six equivalent Os(1)O6 octahedra. In the second Ba site, Ba(2) is bonded to three equivalent O(1) and nine equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Os(1)O6 octahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Li(1)O6 octahedra, and faces with four equivalent Os(1)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. Os(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form OsO6 octahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Li(1)O6 octahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(2)O12 cuboctahedra, and  a faceface with one Os(1)O6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Os(1) atoms to form a mixture of distorted face and corner-sharing OBa4Os2 octahedra. The corner-sharing octahedral tilt angles range from 3-60°. In the second O site, O(2) is bonded in a distorted linear geometry to one Li(1), one Ba(1), three equivalent Ba(2), and one Os(1) atom. is represented by the CIF card [CIF]
data_Ba3LiOs2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.845
_cell_length_b   5.845
_cell_length_c   14.090
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   416.926
_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
  Ba  Ba0  1  0.000  0.000  0.250  1.0
  Ba  Ba1  1  1.000  1.000  0.750  1.0
  Ba  Ba2  1  0.333  0.667  0.913  1.0
  Ba  Ba3  1  0.667  0.333  0.413  1.0
  Ba  Ba4  1  0.667  0.333  0.087  1.0
  Ba  Ba5  1  0.333  0.667  0.587  1.0
  Li  Li6  1  0.000  1.000  1.000  1.0
  Li  Li7  1  1.000  0.000  0.500  1.0
  Os  Os8  1  0.333  0.667  0.160  1.0
  Os  Os9  1  0.667  0.333  0.660  1.0
  Os  Os10  1  0.667  0.333  0.840  1.0
  Os  Os11  1  0.333  0.667  0.340  1.0
  O  O12  1  0.493  0.985  0.250  1.0
  O  O13  1  0.507  0.493  0.750  1.0
  O  O14  1  0.985  0.493  0.750  1.0
  O  O15  1  0.015  0.507  0.250  1.0
  O  O16  1  0.493  0.507  0.250  1.0
  O  O17  1  0.507  0.015  0.750  1.0
  O  O18  1  0.176  0.353  0.413  1.0
  O  O19  1  0.824  0.176  0.913  1.0
  O  O20  1  0.353  0.176  0.913  1.0
  O  O21  1  0.647  0.824  0.413  1.0
  O  O22  1  0.176  0.824  0.413  1.0
  O  O23  1  0.824  0.647  0.587  1.0
  O  O24  1  0.824  0.176  0.587  1.0
  O  O25  1  0.824  0.647  0.913  1.0
  O  O26  1  0.353  0.176  0.587  1.0
  O  O27  1  0.647  0.824  0.087  1.0
  O  O28  1  0.176  0.353  0.087  1.0
  O  O29  1  0.176  0.824  0.087  1.0
[/CIF]
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The material described by LiBa3Os2O9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. Li(1) is bonded to six equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Os(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with six equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, faces with six equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Li(1)O6 octahedra, and faces with six equivalent Os(1)O6 octahedra. In the second Ba site, Ba(2) is bonded to three equivalent O(1) and nine equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Os(1)O6 octahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Li(1)O6 octahedra, and faces with four equivalent Os(1)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. Os(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form OsO6 octahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Li(1)O6 octahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(2)O12 cuboctahedra, and  a faceface with one Os(1)O6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Os(1) atoms to form a mixture of distorted face and corner-sharing OBa4Os2 octahedra. The corner-sharing octahedral tilt angles range from 3-60°. In the second O site, O(2) is bonded in a distorted linear geometry to one Li(1), one Ba(1), three equivalent Ba(2), and one Os(1) atom. is represented by the CIF card [CIF]
data_Ba3LiOs2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.845
_cell_length_b   5.845
_cell_length_c   14.090
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   416.926
_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
  Ba  Ba0  1  0.000  0.000  0.250  1.0
  Ba  Ba1  1  1.000  1.000  0.750  1.0
  Ba  Ba2  1  0.333  0.667  0.913  1.0
  Ba  Ba3  1  0.667  0.333  0.413  1.0
  Ba  Ba4  1  0.667  0.333  0.087  1.0
  Ba  Ba5  1  0.333  0.667  0.587  1.0
  Li  Li6  1  0.000  1.000  1.000  1.0
  Li  Li7  1  1.000  0.000  0.500  1.0
  Os  Os8  1  0.333  0.667  0.160  1.0
  Os  Os9  1  0.667  0.333  0.660  1.0
  Os  Os10  1  0.667  0.333  0.840  1.0
  Os  Os11  1  0.333  0.667  0.340  1.0
  O  O12  1  0.493  0.985  0.250  1.0
  O  O13  1  0.507  0.493  0.750  1.0
  O  O14  1  0.985  0.493  0.750  1.0
  O  O15  1  0.015  0.507  0.250  1.0
  O  O16  1  0.493  0.507  0.250  1.0
  O  O17  1  0.507  0.015  0.750  1.0
  O  O18  1  0.176  0.353  0.413  1.0
  O  O19  1  0.824  0.176  0.913  1.0
  O  O20  1  0.353  0.176  0.913  1.0
  O  O21  1  0.647  0.824  0.413  1.0
  O  O22  1  0.176  0.824  0.413  1.0
  O  O23  1  0.824  0.647  0.587  1.0
  O  O24  1  0.824  0.176  0.587  1.0
  O  O25  1  0.824  0.647  0.913  1.0
  O  O26  1  0.353  0.176  0.587  1.0
  O  O27  1  0.647  0.824  0.087  1.0
  O  O28  1  0.176  0.353  0.087  1.0
  O  O29  1  0.176  0.824  0.087  1.0
[/CIF]
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