Materials Data on CsLi3Cl4 by Materials Project

Abstract

CsLi3Cl4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 4-coordinate geometry to four equivalent Cl1- atoms. All Cs–Cl bond lengths are 3.49 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five Cl1- atoms to form a mixture of distorted edge and corner-sharing LiCl5 trigonal bipyramids. There are a spread of Li–Cl bond distances ranging from 2.40–2.63 Å. In the second Li1+ site, Li1+ is bonded to five Cl1- atoms to form a mixture of edge and corner-sharing LiCl5 trigonal bipyramids. There are a spread of Li–Cl bond distances ranging from 2.48–2.57 Å. In the third Li1+ site, Li1+ is bonded to five Cl1- atoms to form a mixture of edge and corner-sharing LiCl5 trigonal bipyramids. There are a spread of Li–Cl bond distances ranging from 2.39–2.58 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Cs1+ and two Li1+ atoms to form distorted ClCs4Li2 octahedra that share corners with four equivalent ClCs4Li2 octahedra, corners with two equivalent ClLi5 trigonal bipyramids, and edges with four equivalent ClCs4Li2 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four equivalent Li1+ atoms. In the third Cl1- site, Cl1- is bonded to five Li1+ atoms to form distorted ClLi5 trigonal bipyramids that share corners with two equivalent ClCs4Li2 octahedra, corners with four equivalent ClLi5 trigonal bipyramids, and edges with two equivalent ClLi5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 75°. In the fourth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Li1+ atoms.