Materials Data on LiMgN by Materials Project

Abstract

LiMgN crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four equivalent N3- atoms to form distorted LiN4 tetrahedra that share corners with eight equivalent LiN4 tetrahedra, corners with eight equivalent MgN4 tetrahedra, edges with two equivalent LiN4 tetrahedra, and edges with four equivalent MgN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.14–2.42 Å. Mg2+ is bonded to four equivalent N3- atoms to form MgN4 tetrahedra that share corners with eight equivalent LiN4 tetrahedra, corners with eight equivalent MgN4 tetrahedra, edges with two equivalent MgN4 tetrahedra, and edges with four equivalent LiN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.11–2.18 Å. N3- is bonded in a body-centered cubic geometry to four equivalent Li1+ and four equivalent Mg2+ atoms.