Materials Data on Li3FeN2 by Materials Project
Li3FeN2 is alpha bismuth trifluoride-derived structured and crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form distorted LiN4 tetrahedra that share corners with four equivalent FeN4 tetrahedra, corners with twelve equivalent LiN4 tetrahedra, edges with two equivalent FeN4 tetrahedra, and edges with four LiN4 tetrahedra. All Li–N bond lengths are 2.08 Å. In the second Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form LiN4 tetrahedra that share corners with six equivalent FeN4 tetrahedra, corners with ten LiN4 tetrahedra, an edgeedge with one FeN4 tetrahedra, and edges with five LiN4 tetrahedra. There are two shorter (2.08 Å) and two longer (2.16 Å) Li–N bond lengths. Fe3+ is bonded to four equivalent N3- atoms to form FeN4 tetrahedra that share corners with sixteen LiN4 tetrahedra, edges with two equivalent FeN4 tetrahedra, and edges with four LiN4 tetrahedra. All Fe–N bond lengths are 1.91 Å. N3- is bonded in a body-centered cubic geometry to six Li1+ and two equivalent Fe3+ atoms.