Materials Data on BaCSNCl by Materials Project

Abstract

BaCNSCl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to two equivalent N3-, three equivalent S2-, and four equivalent Cl1- atoms. Both Ba–N bond lengths are 2.90 Å. There are two shorter (3.43 Å) and one longer (3.57 Å) Ba–S bond lengths. There are a spread of Ba–Cl bond distances ranging from 3.20–3.26 Å. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.63 Å. N3- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C4+ atom. S2- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one C4+ atom. Cl1- is bonded to four equivalent Ba2+ atoms to form a mixture of distorted edge and corner-sharing ClBa4 tetrahedra.