Materials Data on AsBrKr2OF12 by Materials Project

Abstract

Kr2OBrF6AsF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AsF6 clusters and four Kr2OBrF6 clusters. In each AsF6 cluster, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.76–1.82 Å. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a single-bond geometry to one As atom. In the third F site, F is bonded in a single-bond geometry to one As atom. In the fourth F site, F is bonded in a single-bond geometry to one As atom. In the fifth F site, F is bonded in a single-bond geometry to one As atom. In the sixth F site, F is bonded in a single-bond geometry to one As atom. In each Kr2OBrF6 cluster, there are two inequivalent Kr sites. In the first Kr site, Kr is bonded in a linear geometry to two F atoms. There is one shorter (1.89 Å) and one longer (2.00 Å) Kr–F bond length. In the second Kr site, Kr is bonded in a linear geometry to two F atoms. There is one shorter (1.90 Å) and one longer (1.99 Å) Kr–F bond length. O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.59 Å. Br is bonded in a 5-coordinate geometry to one O and four F atoms. There are a spread of Br–F bond distances ranging from 1.79–2.37 Å. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Kr atom. In the second F site, F is bonded in a single-bond geometry to one Kr atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Kr and one Br atom. In the fourth F site, F is bonded in a single-bond geometry to one Br atom. In the fifth F site, F is bonded in a single-bond geometry to one Br atom. In the sixth F site, F is bonded in a distorted bent 120 degrees geometry to one Kr and one Br atom.