The material structure described by LiBa2UO6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pnnm space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent U(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 2-5°. Ba(1) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Li(1)O6 octahedra, and faces with four equivalent U(1)O6 octahedra. U(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form UO6 octahedra that share corners with six equivalent Li(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 2-5°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Li(1), four equivalent Ba(1), and one U(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Li(1), four equivalent Ba(1), and one U(1) atom. is represented by the CIF file [CIF]
data_Ba2LiUO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.988
_cell_length_b   6.004
_cell_length_c   6.004
_cell_angle_alpha   60.375
_cell_angle_beta   60.092
_cell_angle_gamma   60.092
_symmetry_Int_Tables_number   1
_cell_volume   153.270
_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
  Ba  Ba0  1  0.747  0.753  0.753  1.0
  Ba  Ba1  1  0.253  0.247  0.247  1.0
  Li  Li2  1  0.000  0.000  0.000  1.0
  O  O3  1  0.257  0.743  0.743  1.0
  O  O4  1  0.743  0.257  0.257  1.0
  O  O5  1  0.744  0.743  0.257  1.0
  O  O6  1  0.744  0.257  0.743  1.0
  O  O7  1  0.256  0.257  0.743  1.0
  O  O8  1  0.256  0.743  0.257  1.0
  U  U9  1  0.500  0.500  0.500  1.0
[/CIF]
.
The material structure described by LiBa2UO6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pnnm space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent U(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 2-5°. Ba(1) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Li(1)O6 octahedra, and faces with four equivalent U(1)O6 octahedra. U(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form UO6 octahedra that share corners with six equivalent Li(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 2-5°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Li(1), four equivalent Ba(1), and one U(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Li(1), four equivalent Ba(1), and one U(1) atom. is represented by the CIF file [CIF]
data_Ba2LiUO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.988
_cell_length_b   6.004
_cell_length_c   6.004
_cell_angle_alpha   60.375
_cell_angle_beta   60.092
_cell_angle_gamma   60.092
_symmetry_Int_Tables_number   1
_cell_volume   153.270
_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
  Ba  Ba0  1  0.747  0.753  0.753  1.0
  Ba  Ba1  1  0.253  0.247  0.247  1.0
  Li  Li2  1  0.000  0.000  0.000  1.0
  O  O3  1  0.257  0.743  0.743  1.0
  O  O4  1  0.743  0.257  0.257  1.0
  O  O5  1  0.744  0.743  0.257  1.0
  O  O6  1  0.744  0.257  0.743  1.0
  O  O7  1  0.256  0.257  0.743  1.0
  O  O8  1  0.256  0.743  0.257  1.0
  U  U9  1  0.500  0.500  0.500  1.0
[/CIF]
.