Materials Data on Na5OsN4 by Materials Project

Abstract

Na5OsN4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four N3- atoms to form distorted NaN4 tetrahedra that share corners with two equivalent OsN4 tetrahedra, corners with ten NaN4 tetrahedra, an edgeedge with one OsN4 tetrahedra, and edges with three NaN4 tetrahedra. There are a spread of Na–N bond distances ranging from 2.44–2.55 Å. In the second Na1+ site, Na1+ is bonded to four N3- atoms to form NaN4 tetrahedra that share corners with four equivalent OsN4 tetrahedra, corners with eight equivalent NaN4 tetrahedra, and edges with four equivalent NaN4 tetrahedra. There are two shorter (2.50 Å) and two longer (2.61 Å) Na–N bond lengths. Os7+ is bonded to four N3- atoms to form OsN4 tetrahedra that share corners with twelve NaN4 tetrahedra and edges with four equivalent NaN4 tetrahedra. There is two shorter (1.84 Å) and two longer (1.85 Å) Os–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one Os7+ atom. In the second N3- site, N3- is bonded to five Na1+ and one Os7+ atom to form a mixture of distorted edge and corner-sharing NNa5Os octahedra. The corner-sharing octahedra tilt angles range from 53–68°.