Materials Data on LaZrNO2 by Materials Project

Abstract

LaZrNO2 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to two equivalent N3- and six equivalent O2- atoms. There are one shorter (2.36 Å) and one longer (2.55 Å) La–N bond lengths. There are a spread of La–O bond distances ranging from 2.48–2.97 Å. Zr4+ is bonded to two equivalent N3- and four equivalent O2- atoms to form corner-sharing ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 30–33°. Both Zr–N bond lengths are 2.18 Å. There are two shorter (2.15 Å) and two longer (2.16 Å) Zr–O bond lengths. N3- is bonded to two equivalent La3+ and two equivalent Zr4+ atoms to form distorted corner-sharing NLa2Zr2 tetrahedra. O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Zr4+ atoms.