Materials Data on LiNdO2 by Materials Project

Abstract

LiNdO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–1.99 Å. Nd3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NdO6 octahedra. The corner-sharing octahedra tilt angles range from 19–48°. There are a spread of Nd–O bond distances ranging from 2.31–2.49 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent Nd3+ atoms to form distorted OLiNd3 tetrahedra that share corners with seven equivalent OLi2Nd3 square pyramids, corners with four equivalent OLiNd3 tetrahedra, edges with two equivalent OLi2Nd3 square pyramids, and an edgeedge with one OLiNd3 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Nd3+ atoms to form distorted OLi2Nd3 square pyramids that share corners with two equivalent OLi2Nd3 square pyramids, corners with seven equivalent OLiNd3 tetrahedra, edges with three equivalent OLi2Nd3 square pyramids, and edges with two equivalent OLiNd3 tetrahedra.