Materials Data on LiYbO2 by Materials Project

Abstract

LiYbO2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent YbO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight equivalent YbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.17 Å) and four longer (2.28 Å) Li–O bond lengths. Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent YbO6 octahedra, edges with four equivalent YbO6 octahedra, and edges with eight equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are four shorter (2.28 Å) and two longer (2.32 Å) Yb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Yb3+ atoms to form a mixture of edge and corner-sharing OLi3Yb3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Yb3+ atoms to form a mixture of edge and corner-sharing OLi3Yb3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Yb3+ atoms to form a mixture of edge and corner-sharing OLi3Yb3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.