Materials Data on Li3YbCl6 by Materials Project

Abstract

Li3YbCl6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four Cl1- atoms to form distorted LiCl4 tetrahedra that share corners with two equivalent YbCl7 pentagonal bipyramids, corners with three equivalent LiCl5 trigonal bipyramids, and an edgeedge with one YbCl7 pentagonal bipyramid. There are a spread of Li–Cl bond distances ranging from 2.33–2.41 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five Cl1- atoms. There are a spread of Li–Cl bond distances ranging from 2.35–3.02 Å. In the third Li1+ site, Li1+ is bonded to five Cl1- atoms to form distorted LiCl5 trigonal bipyramids that share corners with two equivalent YbCl7 pentagonal bipyramids, corners with three equivalent LiCl4 tetrahedra, and edges with two equivalent YbCl7 pentagonal bipyramids. There are a spread of Li–Cl bond distances ranging from 2.48–2.67 Å. Yb3+ is bonded to seven Cl1- atoms to form distorted YbCl7 pentagonal bipyramids that share corners with two equivalent YbCl7 pentagonal bipyramids, corners with two equivalent LiCl4 tetrahedra, corners with two equivalent LiCl5 trigonal bipyramids, an edgeedge with one LiCl4 tetrahedra, and edges with two equivalent LiCl5 trigonal bipyramids. There are a spread of Yb–Cl bond distances ranging from 2.71–2.99 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Yb3+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Li1+ and one Yb3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Yb3+ atom. In the fourth Cl1- site, Cl1- is bonded to three Li1+ and one Yb3+ atom to form distorted edge-sharing ClLi3Yb tetrahedra. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Li1+ and one Yb3+ atom. In the sixth Cl1- site, Cl1- is bonded to two Li1+ and two equivalent Yb3+ atoms to form distorted ClLi2Yb2 trigonal pyramids that share corners with two equivalent ClLi2Yb2 trigonal pyramids and edges with two equivalent ClLi3Yb tetrahedra.