Materials Data on Cs3Li2F5 by Materials Project

Abstract

Cs3Li2F5 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing CsF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cs–F bond distances ranging from 2.99–3.08 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to seven F1- atoms. There are a spread of Cs–F bond distances ranging from 2.99–3.17 Å. Li1+ is bonded in a 3-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.89–2.58 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to six Cs1+ atoms to form a mixture of edge and corner-sharing FCs6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second F1- site, F1- is bonded in a distorted single-bond geometry to five Cs1+ and one Li1+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and four equivalent Li1+ atoms.