DOI: 10.17188/1683025
title: Materials Data on NiH24C6S6(N7O3)2 by Materials Project

description: NiC6H24(N2S)6(NO3)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight nitric acid molecules and four NiC6H24(N2S)6 clusters. In each NiC6H24(N2S)6 cluster, Ni2+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Ni–S bond distances ranging from 2.48–2.57 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+1.86- and one S2- atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–S bond length is 1.72 Å. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+1.86- and one S2- atom. Both C–N bond lengths are 1.34 Å. The C–S bond length is 1.72 Å. In the third C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+1.86- and one S2- atom. Both C–N bond lengths are 1.34 Å. The C–S bond length is 1.72 Å. There are six inequivalent N+1.86- sites. In the first N+1.86- site, N+1.86- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N+1.86- site, N+1.86- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N+1.86- site, N+1.86- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N+1.86- site, N+1.86- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fifth N+1.86- site, N+1.86- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the sixth N+1.86- site, N+1.86- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to one Ni2+ and one C4+ atom. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to one Ni2+ and one C4+ atom. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to one Ni2+ and one C4+ atom.