Materials Data on LiPrO2 by Materials Project

Abstract

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.