Materials Data on LiYO2 by Materials Project

Abstract

LiYO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.02 Å. Y3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 18–37°. There are a spread of Y–O bond distances ranging from 2.22–2.37 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Y3+ atoms to form distorted OLi2Y3 square pyramids that share corners with two equivalent OLi2Y3 square pyramids, corners with seven equivalent OLiY3 tetrahedra, edges with three equivalent OLi2Y3 square pyramids, and edges with two equivalent OLiY3 tetrahedra. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Y3+ atoms to form distorted OLiY3 tetrahedra that share corners with seven equivalent OLi2Y3 square pyramids, corners with four equivalent OLiY3 tetrahedra, edges with two equivalent OLi2Y3 square pyramids, and an edgeedge with one OLiY3 tetrahedra.