Materials Data on NiH12(N3O2)2 by Materials Project

NiH12(N3O2)2 is alpha structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two NiH12(N3O2)2 clusters. Ni2+ is bonded in an octahedral geometry to six N1- atoms. There are four shorter (2.14 Å) and two longer (2.17 Å) Ni–N bond lengths. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a trigonal planar geometry to one Ni2+ and two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. In the second N1- site, N1- is bonded in a distorted trigonal non-coplanar geometry to one Ni2+ and three H1+ atoms. There is one shorter (1.02 Å) and two 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 N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N1- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N1- atom.