Materials Data on Na3OsN2 by Materials Project

Abstract

Na3OsN2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four N3- atoms to form a mixture of distorted edge and corner-sharing NaN4 trigonal pyramids. There are a spread of Na–N bond distances ranging from 2.46–2.52 Å. In the second Na1+ site, Na1+ is bonded in a water-like geometry to two N3- atoms. There are one shorter (2.46 Å) and one longer (2.57 Å) Na–N bond lengths. In the third Na1+ site, Na1+ is bonded to four N3- atoms to form a mixture of distorted edge and corner-sharing NaN4 tetrahedra. There are a spread of Na–N bond distances ranging from 2.61–2.67 Å. Os3+ is bonded in a bent 150 degrees geometry to two N3- atoms. There is one shorter (1.78 Å) and one longer (1.79 Å) Os–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Na1+ and one Os3+ atom to form a mixture of distorted edge and corner-sharing NNa5Os octahedra. The corner-sharing octahedral tilt angles are 59°. In the second N3- site, N3- is bonded to five Na1+ and one Os3+ atom to form a mixture of distorted edge and corner-sharing NNa5Os pentagonal pyramids. The corner-sharing octahedra tilt angles range from 41–75°.