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LiUO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one lithium molecule and one UO3 framework. In the UO3 framework, U5+ is bonded to six equivalent O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–O bond lengths are 2.14 Å. O2- is bonded in a linear geometry to two equivalent U5+ atoms.
Li2UO4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li1+ is bonded in a distorted single-bond geometry to five O2- atoms. There are one shorter (1.87 Å) and four longer (2.66 Å) Li–O bond lengths. U6+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.92 Å) and four longer (2.18 Å) U–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Li1+ and two equivalent U6+ atoms to form a mixture of distorted face, edge, and corner-sharing OLi4U2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a linear geometry to one Li1+ and one U6+ atom.
LiUO3 is Calcite structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.00 Å) and three longer (2.72 Å) Li–O bond lengths. U5+ is bonded to six equivalent O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are three shorter (2.16 Å) and three longer (2.17 Å) U–O bond lengths. O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent U5+ atoms.
Li6UO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent UO6 octahedra, corners with six equivalent LiO4 trigonal pyramids, an edgeedge with one UO6 octahedra, and edges with three equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. U6+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share corners with twelve equivalent LiO4 trigonal pyramids and edges with six equivalent LiO4 trigonal pyramids. All U–O bond lengths are 2.11 Å. O2- is bonded to four equivalent Li1+ and one U6+ atom to form a mixture of distorted edge and corner-sharing OLi4U trigonal bipyramids.