Materials Data on CsSb4F13 by Materials Project

Abstract

CsSb4F13 crystallizes in the tetragonal I4/m space group. The structure is one-dimensional and consists of two CsSb4F13 ribbons oriented in the (0, 0, 1) direction. Cs1+ is bonded in a distorted body-centered cubic geometry to ten F1- atoms. There are eight shorter (3.12 Å) and two longer (3.50 Å) Cs–F bond lengths. Sb3+ is bonded in a 3-coordinate geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.96–2.74 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted square co-planar geometry to two equivalent Cs1+, four equivalent Sb3+, and eight equivalent F1- atoms. All F–F bond lengths are 2.78 Å. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+, one Sb3+, and one F1- atom.