Materials Data on NiP2H26C8S4(NO)2 by Materials Project

NiC2P2H4(S2O)2(CH3)4(CH3NH2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen methane molecules, eight methylammonium molecules, and four NiC2P2H4(S2O)2 clusters. In each NiC2P2H4(S2O)2 cluster, Ni2+ is bonded in a square co-planar geometry to four S2- atoms. There are a spread of Ni–S bond distances ranging from 2.33–2.42 Å. There are two inequivalent C+2.50- sites. In the first C+2.50- site, C+2.50- is bonded in a distorted water-like geometry to one P5+ and two H1+ atoms. The C–P bond length is 1.83 Å. Both C–H bond lengths are 1.10 Å. In the second C+2.50- site, C+2.50- is bonded in a distorted water-like geometry to one P5+ and two H1+ atoms. The C–P bond length is 1.83 Å. Both C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one C+2.50-, two S2-, and one O2- atom. There are one shorter (2.05 Å) and one longer (2.06 Å) P–S bond lengths. The P–O bond length is 1.54 Å. In the second P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one C+2.50-, two S2-, and one O2- atom. Both P–S bond lengths are 2.06 Å. The P–O bond length is 1.53 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50- atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Ni2+ and one P5+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Ni2+ and one P5+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to one Ni2+ and one P5+ atom. In the fourth S2- site, S2- is bonded in an L-shaped geometry to one Ni2+ and one P5+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom.