Materials Data on As2Se3(NF6)2 by Materials Project

Abstract

N2Se3(AsF6)2 crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of eight AsF6 clusters and four N2Se3 clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.77 Å) and two longer (1.78 Å) As–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ atom. In each N2Se3 cluster, N4+ is bonded in a bent 120 degrees geometry to two Se2- atoms. There is one shorter (1.72 Å) and one longer (1.77 Å) N–Se bond length. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one N4+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent N4+ atoms.