Materials Data on FeH9(NF)3 by Materials Project

Abstract

FeH9(NF)3 is Hg_xSn-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four FeH9(NF)3 clusters. Fe3+ is bonded in an octahedral geometry to three N3- and three F1- atoms. There are one shorter (2.15 Å) and two longer (2.16 Å) Fe–N bond lengths. There is two shorter (1.95 Å) and one longer (1.96 Å) Fe–F bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Fe3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Fe3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Fe3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Fe3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Fe3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Fe3+ atom.