Materials Data on Cs3B12AsF18 by Materials Project

Abstract

Cs3(AsF6)(B12F12) crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.12–3.33 Å. There are two inequivalent B+1.50+ sites. In the first B+1.50+ site, B+1.50+ is bonded in a single-bond geometry to one F1- atom. The B–F bond length is 1.39 Å. In the second B+1.50+ site, B+1.50+ is bonded in a single-bond geometry to one F1- atom. The B–F bond length is 1.40 Å. As3- is bonded in an octahedral geometry to six equivalent F1- atoms. All As–F bond lengths are 1.78 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one B+1.50+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one As3- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one B+1.50+ atom.