Materials Data on Be(NF2)2 by Materials Project

Abstract

(BeNF4)2(BeNF3)2N2(NF)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four ammonia molecules, four monofluoroamine molecules, four BeNF3 clusters, and four BeNF4 clusters. In each BeNF3 cluster, Be2+ is bonded in a distorted linear geometry to three F1- atoms. There are a spread of Be–F bond distances ranging from 1.38–2.42 Å. N1+ is bonded in a single-bond geometry to one F1- atom. The N–F bond length is 1.36 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Be2+ and one N1+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom. In each BeNF4 cluster, Be2+ is bonded in a distorted trigonal non-coplanar geometry to three F1- atoms. There are a spread of Be–F bond distances ranging from 1.41–1.76 Å. N1+ is bonded in a water-like geometry to two F1- atoms. There is one shorter (1.33 Å) and one longer (1.51 Å) N–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one N1+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to one Be2+ and one N1+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom.