Materials Data on Na2Ni(H7N3)2 by Materials Project

Abstract

Na2Ni(N3H7)2 crystallizes in the tetragonal I4/m space group. The structure is zero-dimensional and consists of two Na2Ni(N3H7)2 clusters. Na1+ is bonded in a 3-coordinate geometry to five N3- and two equivalent H1+ atoms. There are a spread of Na–N bond distances ranging from 2.45–2.60 Å. Both Na–H bond lengths are 2.51 Å. Ni2+ is bonded in a rectangular see-saw-like geometry to four equivalent N3- atoms. All Ni–N bond lengths are 1.92 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to two equivalent Na1+, one Ni2+, and two H1+ atoms. Both 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 Na1+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are four 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 Na1+ and one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.