Materials Data on CsLi3F4 by Materials Project
CsLi3F4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded in a 2-coordinate geometry to two equivalent F1- atoms. Both Cs–F bond lengths are 2.83 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five F1- atoms to form a mixture of distorted edge and corner-sharing LiF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 2.05–2.08 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form a mixture of distorted face, edge, and corner-sharing LiF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.98–2.06 Å. In the third Li1+ site, Li1+ is bonded to five F1- atoms to form a mixture of distorted face, edge, and corner-sharing LiF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.94–2.19 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to four Li1+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to four Li1+ atoms. In the third F1- site, F1- is bonded in a 6-coordinate geometry to two equivalent Cs1+ and three Li1+ atoms.