Materials Data on BaB2F8 by Materials Project

Abstract

BaB2F8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.69–3.13 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.68–3.12 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.41–1.43 Å. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.40–1.45 Å. In the third B3+ site, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.40–1.45 Å. In the fourth B3+ site, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.41–1.43 Å. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to two Ba2+ and one B3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to two Ba2+ and one B3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one B3+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one B3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one B3+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one B3+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one B3+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one B3+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one B3+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one B3+ atom. In the twelfth F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one B3+ atom. In the thirteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one B3+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one B3+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one B3+ atom. In the sixteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one B3+ atom.