Materials Data on BaC2S2(NO)2 by Materials Project

BaC2S2(NO)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to four N1-, one S2-, and two O2- atoms. There are two shorter (2.87 Å) and two longer (2.91 Å) Ba–N bond lengths. The Ba–S bond length is 3.22 Å. There are one shorter (3.04 Å) and one longer (3.06 Å) Ba–O bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N1- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.62 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N1- and one S2- atom. The C–N bond length is 1.20 Å. The C–S bond length is 1.61 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C4+ atom. In the second N1- site, N1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C4+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Ba2+, one C4+, and two equivalent O2- atoms. Both S–O bond lengths are 3.12 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one C4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two equivalent S2-, and one O2- atom. The O–O bond length is 1.25 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and one O2- atom. The O–O bond length is 1.25 Å.