Materials Data on LiW6CCl18 by Materials Project

Abstract

LiW6CCl18 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent WCCl5 octahedra. The corner-sharing octahedral tilt angles are 46°. All Li–Cl bond lengths are 2.78 Å. W+3.50+ is bonded to one C4- and five Cl1- atoms to form WCCl5 octahedra that share a cornercorner with one LiCl6 octahedra, corners with two equivalent WCCl5 octahedra, edges with two equivalent WCCl5 octahedra, and a faceface with one WCCl5 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. The W–C bond length is 2.16 Å. There are a spread of W–Cl bond distances ranging from 2.39–2.46 Å. C4- is bonded in a distorted pentagonal pyramidal geometry to six equivalent W+3.50+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.50+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one W+3.50+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.50+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.50+ atoms.