Materials Data on LaTiNO2 by Materials Project

Abstract

LaTiO2N is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. La3+ is bonded in a 12-coordinate geometry to three equivalent N3- and eight equivalent O2- atoms. There are one shorter (2.43 Å) and two longer (2.80 Å) La–N bond lengths. There are four shorter (2.62 Å) and four longer (3.02 Å) La–O bond lengths. Ti4+ is bonded to two equivalent N3- and four equivalent O2- atoms to form corner-sharing TiN2O4 octahedra. The corner-sharing octahedra tilt angles range from 16–22°. Both Ti–N bond lengths are 2.03 Å. All Ti–O bond lengths are 1.99 Å. N3- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Ti4+ atoms. O2- is bonded in a 2-coordinate geometry to four equivalent La3+ and two equivalent Ti4+ atoms.