Materials Data on LiWCl6 by Materials Project

Abstract

LiWCl6 crystallizes in the trigonal R3 space group. The structure is two-dimensional and consists of three LiWCl6 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share edges with three equivalent LiCl6 octahedra and edges with three equivalent WCl6 octahedra. There are three shorter (2.54 Å) and three longer (2.61 Å) Li–Cl bond lengths. In the second Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share an edgeedge with one LiCl6 octahedra and edges with three WCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.55–2.58 Å. There are two inequivalent W5+ sites. In the first W5+ site, W5+ is bonded to six Cl1- atoms to form WCl6 octahedra that share edges with three LiCl6 octahedra. There are a spread of W–Cl bond distances ranging from 2.27–2.45 Å. In the second W5+ site, W5+ is bonded to six Cl1- atoms to form WCl6 octahedra that share edges with three equivalent LiCl6 octahedra. All W–Cl bond lengths are 2.35 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Li1+ and one W5+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to one Li1+ and one W5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to one Li1+ and one W5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom. In the sixth Cl1- site, Cl1- is bonded in a water-like geometry to one Li1+ and one W5+ atom. In the seventh Cl1- site, Cl1- is bonded in a water-like geometry to one Li1+ and one W5+ atom. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Li1+ and one W5+ atom.