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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiPrO2 by Materials Project

LiPrO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with five equivalent PrO7 pentagonal bipyramids, corners with four equivalent LiO4 trigonal pyramids, edges with three equivalent PrO7 pentagonal bipyramids, and a faceface with one PrO7 pentagonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.14 Å. Pr3+ is bonded to seven O2- atoms to form distorted PrO7 pentagonal bipyramids that share corners with four equivalent PrO7 pentagonal bipyramids, corners with five equivalent LiO4 trigonal pyramids, edges with seven equivalent PrO7 pentagonal bipyramids, edges with three equivalent LiO4 trigonal pyramids, and a faceface with one LiO4 trigonal pyramid. There are a spread of Pr–O bond distances ranging from 2.40–2.57 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and four equivalent Pr3+ atoms to form a mixture of distorted face, edge, and corner-sharing OLi2Pr4 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+ and three equivalent Pr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2PrO3 by Materials Project

Li2PrO3 crystallizes in the orthorhombic Cmmm 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 PrO6 octahedra, corners with six equivalent LiO5 trigonal bipyramids, edges with four equivalent PrO6 octahedra, and edges with three equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Li–O bond distances ranging from 1.93–2.41 Å. Pr4+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with two equivalent PrO6 octahedra, corners with four equivalent LiO5 trigonal bipyramids, edges with two equivalent PrO6 octahedra, and edges with eight equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.30 Å) and four longer (2.37 Å) Pr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Li1+ and two equivalent Pr4+ atoms to form OLi4Pr2 octahedra that share corners with two equivalent OLi4Pr2 octahedra, corners with four equivalent OLi3Pr2 trigonal bipyramids, edges with two equivalent OLi4Pr2 octahedra, and edges with eight equivalent OLi3Pr2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three equivalent Li1+ and two equivalent Pr4+ atoms to form OLi3Pr2 trigonal bipyramids that share corners with two equivalent OLi4Pr2 octahedra, corners with six equivalent OLi3Pr2 trigonal bipyramids, edges with four equivalent OLi4Pr2 octahedra, and edges with three equivalent OLi3Pr2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗