Materials Data on NaC2NO3 by Materials Project

Abstract

NaC2NO3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two NaC2NO3 sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.81 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.22 Å. The C–O bond length is 1.18 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to one N3- and two O2- atoms. The C–N bond length is 1.44 Å. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Na1+ and one C4+ atom.