Materials Data on Na4MgC6(SN)6 by Materials Project

Abstract

Na4MgC6(NS)6 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to three equivalent N3- and three equivalent S2- atoms. All Na–N bond lengths are 2.54 Å. All Na–S bond lengths are 3.03 Å. In the second Na1+ site, Na1+ is bonded to six equivalent S2- atoms to form corner-sharing NaS6 octahedra. All Na–S bond lengths are 3.08 Å. In the third Na1+ site, Na1+ is bonded to six equivalent S2- atoms to form distorted corner-sharing NaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 11°. All Na–S bond lengths are 3.11 Å. Mg2+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Mg–N bond lengths are 2.18 Å. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.63 Å. N3- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, and one C4+ atom. S2- is bonded in a distorted see-saw-like geometry to three Na1+ and one C4+ atom.