Materials Data on NiH6C2(NO2)2 by Materials Project

Abstract

NiC2H6(NO2)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two NiC2H6(NO2)2 ribbons oriented in the (0, 0, 1) direction. Ni2+ is bonded in an octahedral geometry to two equivalent N3- and four O2- atoms. Both Ni–N bond lengths are 2.10 Å. There are two shorter (2.10 Å) and two longer (2.13 Å) Ni–O bond lengths. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. N3- is bonded in a distorted trigonal non-coplanar geometry to one Ni2+ and three H1+ atoms. All N–H bond lengths are 1.02 Å. There are three 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. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni2+ and one C3+ atom.