Materials Data on Li5ReN4 by Materials Project

Abstract

Li5ReN4 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 LiN4 tetrahedra that share corners with four equivalent ReN4 tetrahedra, corners with eight equivalent LiN4 tetrahedra, and edges with four equivalent LiN4 tetrahedra. There are two shorter (2.12 Å) and two longer (2.13 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent ReN4 tetrahedra, corners with ten LiN4 tetrahedra, an edgeedge with one ReN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.06–2.21 Å. Re7+ is bonded to four N3- atoms to form ReN4 tetrahedra that share corners with twelve LiN4 tetrahedra and edges with four equivalent LiN4 tetrahedra. All Re–N bond lengths are 1.84 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to five Li1+ and one Re7+ atom. In the second N3- site, N3- is bonded to five Li1+ and one Re7+ atom to form a mixture of distorted edge and corner-sharing NLi5Re octahedra. The corner-sharing octahedra tilt angles range from 60–66°.