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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.
LiU3O8 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two equivalent UO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, and edges with four equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 84°. There are a spread of Li–O bond distances ranging from 2.04–2.55 Å. There are two inequivalent U5+ sites. In the first U5+ site, U5+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra, corners with four equivalent UO7 pentagonal bipyramids, corners with two equivalent LiO5 trigonal bipyramids, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of U–O bond distances ranging from 2.13–2.22 Å. In the second U5+ site, U5+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO6 octahedra, corners with three equivalent UO7 pentagonal bipyramids, an edgeedge with one UO6 octahedra, edges with two equivalent UO7 pentagonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 32–53°. There are a spread of U–O bond distances ranging from 2.13–2.58 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two equivalent U5+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three U5+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent U5+ atoms. In the fourth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two equivalent U5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three U5+ atoms.
Li4UO5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one UO6 octahedra, corners with five equivalent LiO6 octahedra, edges with three equivalent UO6 octahedra, and edges with nine equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Li–O bond distances ranging from 2.05–2.34 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra, corners with four equivalent LiO6 octahedra, and edges with twelve equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.03 Å) and two longer (2.23 Å) U–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Li1+ and one U6+ atom to form a mixture of corner and edge-sharing OLi5U octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second O2- site, O2- is bonded to four equivalent Li1+ and two equivalent U6+ atoms to form a mixture of corner and edge-sharing OLi4U2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.
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.
Li2UO4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent UO6 octahedra, an edgeedge with one UO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Li–O bond distances ranging from 1.92–2.01 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent UO6 octahedra, corners with two equivalent LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent UO6 octahedra, and edges with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Li–O bond distances ranging from 2.08–2.32 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent UO6 octahedra, corners with four equivalent LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of U–O bond distances ranging from 1.94–2.20 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one U6+ atom to form corner-sharing OLi3U tetrahedra. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one U6+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent U6+ atoms.
Li2U2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Li–O bond lengths are 2.51 Å. In the second Li1+ site, Li1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.90 Å. U4+ is bonded to five O2- atoms to form distorted corner-sharing UO5 trigonal bipyramids. There are four shorter (2.13 Å) and one longer (2.16 Å) U–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and two equivalent U4+ atoms to form a mixture of distorted corner and edge-sharing OLi2U2 tetrahedra. In the second O2- site, O2- is bonded in a linear geometry to four equivalent Li1+ and two equivalent U4+ atoms.