Materials Data on LiDy2Cl5 by Materials Project

Abstract

LiDy2Cl5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li is bonded to six Cl atoms to form corner-sharing LiCl6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Li–Cl bond distances ranging from 2.40–2.85 Å. Dy is bonded in a 7-coordinate geometry to seven Cl atoms. There are a spread of Dy–Cl bond distances ranging from 2.59–3.10 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded to one Li and three equivalent Dy atoms to form distorted ClLiDy3 tetrahedra that share corners with three equivalent ClLiDy3 tetrahedra, corners with twelve ClDy4 trigonal pyramids, edges with two equivalent ClLiDy3 tetrahedra, and edges with two ClDy4 trigonal pyramids. In the second Cl site, Cl is bonded to four equivalent Dy atoms to form distorted ClDy4 trigonal pyramids that share corners with eight equivalent ClLiDy3 tetrahedra, corners with four equivalent ClLi2Dy2 trigonal pyramids, edges with two equivalent ClLiDy3 tetrahedra, and edges with four ClDy4 trigonal pyramids. In the third Cl site, Cl is bonded to two equivalent Li and two equivalent Dy atoms to form distorted ClLi2Dy2 trigonal pyramids that share corners with eight equivalent ClLiDy3 tetrahedra, corners with six ClDy4 trigonal pyramids, an edgeedge with one ClLiDy3 tetrahedra, and edges with three ClDy4 trigonal pyramids.