Materials Data on Li2PrO3 by Materials Project

Abstract

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°.