Materials Data on Cs2Li3F5 by Materials Project
Cs2Li3F5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are four shorter (2.90 Å) and one longer (3.23 Å) Cs–F bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Cs–F bond distances ranging from 2.90–3.30 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five F1- atoms to form a mixture of edge and corner-sharing LiF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.83–2.13 Å. In the second Li1+ site, Li1+ is bonded in a square co-planar geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.96–2.07 Å. In the third Li1+ site, Li1+ is bonded to five F1- atoms to form a mixture of edge and corner-sharing LiF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.99–2.17 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to five Li1+ atoms to form corner-sharing FLi5 trigonal bipyramids. 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 distorted single-bond geometry to five Cs1+ and one Li1+ atom. In the fourth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to four Li1+ atoms. In the fifth F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Cs1+ and three Li1+ atoms.