DOE OSTI2020
Kr2F3KrAsF7AsF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AsF6 clusters, four Kr2F3 clusters, and four KrAsF7 clusters. In each AsF6 cluster, As is bonded in an octahedral geometry to six F atoms. There is three shorter (1.77 Å) and three longer (1.78 Å) As–F bond length. 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 Kr2F3 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 (1.85 Å) and one longer (2.09 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 (1.85 Å) and one longer (2.09 Å) Kr–F bond length. There are three inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to two Kr atoms. 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 single-bond geometry to one Kr atom. In each KrAsF7 cluster, Kr is bonded in a linear geometry to two F atoms. There is one shorter (1.85 Å) and one longer (2.09 Å) Kr–F bond length. As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.74–2.01 Å. There are seven 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 bent 120 degrees geometry to one Kr and 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 the seventh F site, F is bonded in a single-bond geometry to one As atom.