Materials Data on Ni2C15Se4S16N by Materials Project

Abstract

(NiC6(SeS4)2)2C3N crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one 2-azonia-1,3-butadiyne molecule and two NiC6(SeS4)2 clusters. In each NiC6(SeS4)2 cluster, Ni2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.14 Å) and three longer (2.15 Å) Ni–S bond lengths. There are six inequivalent C+2.60+ sites. In the first C+2.60+ site, C+2.60+ is bonded in a distorted bent 120 degrees geometry to two S2- atoms. There is one shorter (1.70 Å) and one longer (1.74 Å) C–S bond length. In the second C+2.60+ site, C+2.60+ is bonded in a trigonal planar geometry to one Se2- and two S2- atoms. The C–Se bond length is 1.81 Å. Both C–S bond lengths are 1.73 Å. In the third C+2.60+ site, C+2.60+ is bonded in a distorted bent 120 degrees geometry to two S2- atoms. There is one shorter (1.70 Å) and one longer (1.74 Å) C–S bond length. In the fourth C+2.60+ site, C+2.60+ is bonded in a trigonal planar geometry to one Se2- and two S2- atoms. The C–Se bond length is 1.80 Å. Both C–S bond lengths are 1.74 Å. In the fifth C+2.60+ site, C+2.60+ is bonded in a distorted bent 120 degrees geometry to two S2- atoms. There is one shorter (1.69 Å) and one longer (1.74 Å) C–S bond length. In the sixth C+2.60+ site, C+2.60+ is bonded in a distorted bent 120 degrees geometry to two S2- atoms. There is one shorter (1.70 Å) and one longer (1.74 Å) C–S bond length. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a single-bond geometry to one C+2.60+ atom. In the second Se2- site, Se2- is bonded in a single-bond geometry to one C+2.60+ atom. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to two C+2.60+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to one Ni2+ and one C+2.60+ atom. In the third S2- site, S2- is bonded in a water-like geometry to two C+2.60+ atoms. In the fourth S2- site, S2- is bonded in a water-like geometry to two C+2.60+ atoms. In the fifth S2- site, S2- is bonded in a water-like geometry to two C+2.60+ atoms. In the sixth S2- site, S2- is bonded in a water-like geometry to one Ni2+ and one C+2.60+ atom. In the seventh S2- site, S2- is bonded in a water-like geometry to one Ni2+ and one C+2.60+ atom. In the eighth S2- site, S2- is bonded in a water-like geometry to one Ni2+ and one C+2.60+ atom.