Materials Data on Li5OsN4 by Materials Project

Abstract

Li5OsN4 is Spinel-like structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent OsN4 tetrahedra, corners with ten LiN4 tetrahedra, an edgeedge with one OsN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.07–2.20 Å. In the second Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with four equivalent OsN4 tetrahedra, corners with eight equivalent LiN4 tetrahedra, and edges with four equivalent LiN4 tetrahedra. There are two shorter (2.09 Å) and two longer (2.14 Å) Li–N bond lengths. Os7+ is bonded to four N3- atoms to form OsN4 tetrahedra that share corners with twelve LiN4 tetrahedra and edges with four equivalent LiN4 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 Li1+ and one Os7+ atom. In the second N3- site, N3- is bonded to five Li1+ and one Os7+ atom to form a mixture of edge and corner-sharing NLi5Os octahedra. The corner-sharing octahedra tilt angles range from 59–67°.