Materials Data on LaNi2AsN by Materials Project

Abstract

LaNi2AsN crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La3+ is bonded in a 4-coordinate geometry to three equivalent As3- and four equivalent N3- atoms. There are one shorter (3.08 Å) and two longer (3.21 Å) La–As bond lengths. All La–N bond lengths are 2.58 Å. Ni+1.50+ is bonded in a distorted single-bond geometry to three equivalent As3- and one N3- atom. There are one shorter (2.41 Å) and two longer (2.42 Å) Ni–As bond lengths. The Ni–N bond length is 1.95 Å. As3- is bonded in a 9-coordinate geometry to three equivalent La3+ and six equivalent Ni+1.50+ atoms. N3- is bonded to four equivalent La3+ and two equivalent Ni+1.50+ atoms to form a mixture of edge and corner-sharing NLa4Ni2 octahedra. The corner-sharing octahedral tilt angles are 19°.