Materials Data on CsAs4F13 by Materials Project

Abstract

CsAs4F13 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.08–3.58 Å. As3+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of As–F bond distances ranging from 1.78–2.48 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one As3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one As3+ atom. In the third F1- site, F1- is bonded in a tetrahedral geometry to four equivalent As3+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one As3+ atom.