Materials Data on Cs3LiCl4 by Materials Project
Cs3LiCl4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.50–3.73 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.45–3.79 Å. In the third Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.49–3.73 Å. Li1+ is bonded to four Cl1- atoms to form corner-sharing LiCl4 tetrahedra. There are a spread of Li–Cl bond distances ranging from 2.38–2.62 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 7-coordinate geometry to seven Cs1+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five Cs1+ and one Li1+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Li1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five Cs1+ and one Li1+ atom.