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.
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°. Both Li(1)-O(1) bond lengths are 2.18 Å. All Li(1)-O(2) bond lengths are 2.18 Å. 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. There are a spread of Ba(1)-O(1) bond distances ranging from 2.91-3.13 Å. There are a spread of Ba(1)-O(2) bond distances ranging from 2.98-3.05 Å. 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°. Both U(1)-O(1) bond lengths are 2.06 Å. All U(1)-O(2) bond lengths are 2.07 Å. 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.