Materials Data on Li8PrO6 by Materials Project
Li8PrO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Li–O bond lengths are 2.04 Å. In the second Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with two equivalent PrO6 octahedra, corners with six equivalent LiO4 tetrahedra, an edgeedge with one PrO6 octahedra, and edges with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–55°. There are a spread of Li–O bond distances ranging from 1.93–2.06 Å. Pr4+ is bonded to six equivalent O2- atoms to form PrO6 octahedra that share corners with twelve equivalent LiO4 tetrahedra and edges with six equivalent LiO4 tetrahedra. All Pr–O bond lengths are 2.39 Å. O2- is bonded in a 6-coordinate geometry to five Li1+ and one Pr4+ atom.