Materials Data on LaFe2AsN by Materials Project

Abstract

LaFe2AsN crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La2+ is bonded in a 4-coordinate geometry to three equivalent As3- and four equivalent N3- atoms. There are one shorter (3.03 Å) and two longer (3.15 Å) La–As bond lengths. All La–N bond lengths are 2.64 Å. Fe2+ is bonded in a distorted single-bond geometry to three equivalent As3- and one N3- atom. There are one shorter (2.43 Å) and two longer (2.45 Å) Fe–As bond lengths. The Fe–N bond length is 1.91 Å. As3- is bonded in a 9-coordinate geometry to three equivalent La2+ and six equivalent Fe2+ atoms. N3- is bonded to four equivalent La2+ and two equivalent Fe2+ atoms to form a mixture of edge and corner-sharing NLa4Fe2 octahedra. The corner-sharing octahedral tilt angles are 20°.