Materials Data on ZrH12N5F4 by Materials Project

Abstract

(ZrH12(NF)4)2N2 is Ammonia-derived structured and crystallizes in the tetragonal P4/ncc space group. The structure is zero-dimensional and consists of four ammonia molecules and four ZrH12(NF)4 clusters. In each ZrH12(NF)4 cluster, Zr3+ is bonded in a 4-coordinate geometry to four equivalent N+2.20- and four equivalent F1- atoms. All Zr–N bond lengths are 2.43 Å. All Zr–F bond lengths are 2.08 Å. N+2.20- is bonded in a trigonal non-coplanar geometry to one Zr3+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. F1- is bonded in a single-bond geometry to one Zr3+ atom.