Materials Data on Na(NO)2 by Materials Project

Abstract

Na2NO3N2NO crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one nitrogen molecule; one nitroxyl molecule; and one Na2NO3 sheet oriented in the (0, 0, 1) direction. In the Na2NO3 sheet, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with three equivalent NaO4 trigonal pyramids and edges with six equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.53 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with three equivalent NaO6 octahedra and corners with six equivalent NaO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 74–84°. There are a spread of Na–O bond distances ranging from 2.40–2.95 Å. N+1.50+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.29 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one O2- atom. The O–O bond length is 1.35 Å. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one O2- atom. In the third O2- site, O2- is bonded to three equivalent Na1+ and one N+1.50+ atom to form distorted corner-sharing ONa3N trigonal pyramids.