Materials Data on Na3LaN6 by Materials Project

Abstract

Na3LaN6 is Corundum-derived structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six N1- atoms to form NaN6 octahedra that share corners with two equivalent LaN6 octahedra, corners with four equivalent NaN6 octahedra, edges with two equivalent LaN6 octahedra, and edges with four equivalent NaN6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are four shorter (2.61 Å) and two longer (2.71 Å) Na–N bond lengths. In the second Na1+ site, Na1+ is bonded to six N1- atoms to form NaN6 octahedra that share corners with four NaN6 octahedra, edges with three equivalent LaN6 octahedra, and edges with four NaN6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Na–N bond distances ranging from 2.40–2.64 Å. La3+ is bonded to six N1- atoms to form LaN6 octahedra that share corners with two equivalent NaN6 octahedra and edges with eight NaN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.37 Å) and two longer (2.48 Å) La–N bond lengths. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a square co-planar geometry to three Na1+ and one La3+ atom. In the second N1- site, N1- is bonded in a see-saw-like geometry to three Na1+ and one La3+ atom.