Materials Data on NiC14S2N2O3 by Materials Project

Abstract

(C)6NiC8N2S2O3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 1-butene molecules, four ethyne molecules, and two NiC8N2S2O3 clusters. In each NiC8N2S2O3 cluster, Ni2+ is bonded to two N3-, one S2-, and three O2- atoms to form distorted edge-sharing NiSN2O3 octahedra. There are one shorter (2.11 Å) and one longer (2.12 Å) Ni–N bond lengths. The Ni–S bond length is 2.38 Å. There are a spread of Ni–O bond distances ranging from 2.10–2.16 Å. There are eight inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one C1+ and one N3- atom. The C–C bond length is 1.39 Å. The C–N bond length is 1.26 Å. In the second C1+ site, C1+ is bonded in a 2-coordinate geometry to two C1+ atoms. There is one shorter (1.31 Å) and one longer (1.37 Å) C–C bond length. In the third C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.26 Å. In the fourth C1+ site, C1+ is bonded in a distorted bent 120 degrees geometry to two C1+ atoms. The C–C bond length is 1.36 Å. In the fifth C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.41 Å. In the sixth C1+ site, C1+ is bonded in a 2-coordinate geometry to one C1+ atom. In the seventh C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.41 Å. In the eighth C1+ site, C1+ is bonded in a 2-coordinate geometry to two C1+ atoms. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one Ni2+ and two C1+ atoms. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to one Ni2+ and two C1+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one S2- and three O2- atoms. The S–S bond length is 2.02 Å. There are a spread of S–O bond distances ranging from 1.45–1.57 Å. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Ni2+ and one S2- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to one Ni2+ and one S2- atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni2+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom.