NaBa2UO6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pnnm space group. Na(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NaO6 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 5-9°. Ba(1) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Na(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 Na(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 5-9°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Na(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 Na(1), four equivalent Ba(1), and one U(1) atom.
NaBa2UO6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pnnm space group. Na(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NaO6 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 5-9°. Both Na(1)-O(1) bond lengths are 2.32 Å. All Na(1)-O(2) bond lengths are 2.30 Å. Ba(1) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Na(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 2.87-3.35 Å. There are a spread of Ba(1)-O(2) bond distances ranging from 3.01-3.23 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 Na(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 5-9°. Both U(1)-O(1) bond lengths are 2.06 Å. All U(1)-O(2) bond lengths are 2.06 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Na(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 Na(1), four equivalent Ba(1), and one U(1) atom.